Levente Vitos

Impact of 4d transition metals doping on the properties of TiVNbMo-based HEAs

Al-Zoubi, Noura; Vitos, Levente

Ingår i Physica Scripta, 2025

• DOI för Impact of 4d transition metals doping on the properties of TiVNbMo-based HEAs

First-principles study on segregation anisotropy of grain boundaries in Pt-Au alloys

Yao, Xin; Guo, Ya-Fang; Li, Wei; Kokko, Kalevi et al.

Ingår i Journal of Applied Physics, 2025

• DOI för First-principles study on segregation anisotropy of grain boundaries in Pt-Au alloys
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Lattice and spin entropy changes in B2-type magnetocaloric Al-Mn-Ni alloy

Huang, Shuo; Dastanpour, Esmat; Ström, Valter; Varga, Lajos Károly et al.

Ingår i Journal of Physics D, 2025

• DOI för Lattice and spin entropy changes in B2-type magnetocaloric Al-Mn-Ni alloy
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Effect of thermal longitudinal spin fluctuations on the elastic properties of Ni₃Nb

Xiong, Ziyi; Li, Wei; Dong, Zhihua; Xu, Weiwei et al.

Ingår i Physical Review B, 2024

• DOI för Effect of thermal longitudinal spin fluctuations on the elastic properties of Ni₃Nb
• Ladda ner fulltext (pdf) av Effect of thermal longitudinal spin fluctuations on the elastic properties of Ni₃Nb

Polycrystalline silicon, a molecular dynamics study: II. Grains, grain boundaries and their structure

Lahti, Antti; Santonen, Mikael; Rad, Zahra Jahanshah; Miettinen, Mikko et al.

Ingår i Modelling and Simulation in Materials Science and Engineering, 2024

• DOI för Polycrystalline silicon, a molecular dynamics study: II. Grains, grain boundaries and their structure
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Impact of 4d transition metals doping on the properties of TiVNbMo-based HEAs

Al-Zoubi, Noura; Vitos, Levente

Ingår i Physica Scripta, 2025

• DOI för Impact of 4d transition metals doping on the properties of TiVNbMo-based HEAs

First-principles study on segregation anisotropy of grain boundaries in Pt-Au alloys

Yao, Xin; Guo, Ya-Fang; Li, Wei; Kokko, Kalevi et al.

Ingår i Journal of Applied Physics, 2025

• DOI för First-principles study on segregation anisotropy of grain boundaries in Pt-Au alloys
• Ladda ner fulltext (pdf) av First-principles study on segregation anisotropy of grain boundaries in Pt-Au alloys

Lattice and spin entropy changes in B2-type magnetocaloric Al-Mn-Ni alloy

Huang, Shuo; Dastanpour, Esmat; Ström, Valter; Varga, Lajos Károly et al.

Ingår i Journal of Physics D, 2025

• DOI för Lattice and spin entropy changes in B2-type magnetocaloric Al-Mn-Ni alloy
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Effect of thermal longitudinal spin fluctuations on the elastic properties of Ni₃Nb

Xiong, Ziyi; Li, Wei; Dong, Zhihua; Xu, Weiwei et al.

Ingår i Physical Review B, 2024

• DOI för Effect of thermal longitudinal spin fluctuations on the elastic properties of Ni₃Nb
• Ladda ner fulltext (pdf) av Effect of thermal longitudinal spin fluctuations on the elastic properties of Ni₃Nb

Polycrystalline silicon, a molecular dynamics study: II. Grains, grain boundaries and their structure

Lahti, Antti; Santonen, Mikael; Rad, Zahra Jahanshah; Miettinen, Mikko et al.

Ingår i Modelling and Simulation in Materials Science and Engineering, 2024

• DOI för Polycrystalline silicon, a molecular dynamics study: II. Grains, grain boundaries and their structure
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Phase stability and elastic properties of NbMoTaWM_x (M = Al, V, Zr, Tc, Re and Ir) RHEAs: A first-principles assessment

Al-Zoubi, N.; Vitos, Levente

Ingår i Physica. B, Condensed matter, 2024

• DOI för Phase stability and elastic properties of NbMoTaWM_x (M = Al, V, Zr, Tc, Re and Ir) RHEAs: A first-principles assessment

Magneto-chemical effects in the elastic properties of Co₃ Al-based compounds

Tang, Yingchun; Li, Changle; Lu, Song; Li, Wei et al.

Ingår i Materials Today Communications, 2024

• DOI för Magneto-chemical effects in the elastic properties of Co₃ Al-based compounds
• Ladda ner fulltext (pdf) av Magneto-chemical effects in the elastic properties of Co₃ Al-based compounds

Microstructure and magnetocaloric behavior of GdDyCoAl-based high-entropy metallic glass microwires

Wei, Shijie; Shen, Hongxian; Zhang, Lunyong; Vitos, Levente et al.

Ingår i Journal of Alloys and Compounds, 2024

• DOI för Microstructure and magnetocaloric behavior of GdDyCoAl-based high-entropy metallic glass microwires

Polycrystalline silicon, a molecular dynamics study: I. Deposition and growth modes

Santonen, Mikael; Lahti, Antti; Jahanshah Rad, Zahra; Miettinen, Mikko et al.

Ingår i Modelling and Simulation in Materials Science and Engineering, 2024

• DOI för Polycrystalline silicon, a molecular dynamics study: I. Deposition and growth modes
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Effects of Mg and Al doping on the desorption energetics and electronic structure of a Ti-V-Zr-Nb alloy hydride

Hu, Jutao; Li, Xiaoqing; Vitos, Levente; Schönecker, Stephan

Ingår i Acta Materialia, 2024

• DOI för Effects of Mg and Al doping on the desorption energetics and electronic structure of a Ti-V-Zr-Nb alloy hydride
• Ladda ner fulltext (pdf) av Effects of Mg and Al doping on the desorption energetics and electronic structure of a Ti-V-Zr-Nb alloy hydride

An assessment of the Al₅₀Cr_21-xMn_17+xCo₁₂ (x=0, 4, 8) high-entropy alloys for magnetocaloric refrigeration application

Dastanpour, Esmat; Huang, Shuo; Ström, Valter; Varga, Lajos Karoly et al.

Ingår i Journal of Alloys and Compounds, 2024

• DOI för An assessment of the Al₅₀Cr_21-xMn_17+xCo₁₂ (x=0, 4, 8) high-entropy alloys for magnetocaloric refrigeration application
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Efficient ab initio stacking fault energy mapping for dilute interstitial alloys

Niessen, Frank; Werner, Konstantin V.; Li, Wei; Lu, Song et al.

Ingår i Computational materials science, 2024

• DOI för Efficient ab initio stacking fault energy mapping for dilute interstitial alloys
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Theoretical and experimental grain boundary energies in body-centered cubic metals

Li, Changle; Lu, Song; Divinski, Sergiy; Vitos, Levente

Ingår i Acta Materialia, 2023

• DOI för Theoretical and experimental grain boundary energies in body-centered cubic metals
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Reconciling experimental and theoretical stacking fault energies in face-centered cubic materials with the experimental twinning stress

Werner, Konstantin V.; Niessen, Frank; Luo, Wei; Lu, Song et al.

Ingår i Materialia, 2023

• DOI för Reconciling experimental and theoretical stacking fault energies in face-centered cubic materials with the experimental twinning stress
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Theory of transformation-mediated twinning

Lu, Song; Sun, Xun; Tian, Yanzhong; An, Xianghai et al.

Ingår i PNAS NEXUS, 2023

• DOI för Theory of transformation-mediated twinning
• Ladda ner fulltext (pdf) av Theory of transformation-mediated twinning

Combinatorial design of partial ordered Al-Cr-Mn-Co medium-entropy alloys for room temperature magnetic refrigeration applications

Huang, Shuo; Dastanpour, Esmat; Schönecker, Stephan; Ström, Valter et al.

Ingår i Applied Physics Letters, 2023

• DOI för Combinatorial design of partial ordered Al-Cr-Mn-Co medium-entropy alloys for room temperature magnetic refrigeration applications

Metastable Phase Formation in Electrodeposited Co-Rich Co-Cu and Co-Ni Alloys

El-Tahawy, M.; Peter, L.; Gubicza, J.; Molnar, G. et al.

Ingår i Journal of the Electrochemical Society, 2023

• DOI för Metastable Phase Formation in Electrodeposited Co-Rich Co-Cu and Co-Ni Alloys
• Ladda ner fulltext (pdf) av Metastable Phase Formation in Electrodeposited Co-Rich Co-Cu and Co-Ni Alloys

Ab initio study of the effect of interstitial alloying on the intrinsic stacking fault energy of paramagnetic gamma-Fe and austenitic stainless steel

Niessen, Frank; Li, Wei; Werner, Konstantin V.; Lu, Song et al.

Ingår i Acta Materialia, 2023

• DOI för Ab initio study of the effect of interstitial alloying on the intrinsic stacking fault energy of paramagnetic gamma-Fe and austenitic stainless steel
• Ladda ner fulltext (pdf) av Ab initio study of the effect of interstitial alloying on the intrinsic stacking fault energy of paramagnetic gamma-Fe and austenitic stainless steel

Investigation of the metastable spinodally decomposed magnetic CrFe-rich phase in Al doped CrFeCoNi alloy

Dastanpour, Esmat; Huang, Shuo; Dong, Zhihua; Schönecker, Stephan et al.

Ingår i Journal of Alloys and Compounds, 2023

• DOI för Investigation of the metastable spinodally decomposed magnetic CrFe-rich phase in Al doped CrFeCoNi alloy
• Ladda ner fulltext (pdf) av Investigation of the metastable spinodally decomposed magnetic CrFe-rich phase in Al doped CrFeCoNi alloy

On the structural and magnetic properties of Al-rich high entropy alloys: a joint experimental-theoretical study

Dastanpour, Esmat; Huang, Shuo; Schönecker, Stephan; Mao, Huahai et al.

Ingår i Journal of Physics D, 2023

• DOI för On the structural and magnetic properties of Al-rich high entropy alloys: a joint experimental-theoretical study
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Thermo-elastic behavior of hexagonal Sc-Ti-Zr-Hf high-entropy alloys

Huang, Shuo; Cheng, Jie; Liu, Lei; Li, Wei et al.

Ingår i Journal of Physics D, 2022

• DOI för Thermo-elastic behavior of hexagonal Sc-Ti-Zr-Hf high-entropy alloys

Density Functional Theory Description of Paramagnetic Hexagonal Close-Packed Iron

Choi, Youngwon; Dong, Zhihua; Li, Wei; Lizarraga, Raquel et al.

Ingår i Materials, 2022

• DOI för Density Functional Theory Description of Paramagnetic Hexagonal Close-Packed Iron
• Ladda ner fulltext (pdf) av Density Functional Theory Description of Paramagnetic Hexagonal Close-Packed Iron

Effects of composition and magnetism on interfacial energy in Cu-Co alloys

Li, Changle; Lu, Song; Li, Wei; Chen, Qing et al.

Ingår i Physical Review Materials, 2022

• DOI för Effects of composition and magnetism on interfacial energy in Cu-Co alloys
• Ladda ner fulltext (pdf) av Effects of composition and magnetism on interfacial energy in Cu-Co alloys

Harnessing elastic anisotropy to achieve low-modulus refractory high-entropy alloys for biomedical applications

Schonecker, Stephan; Li, Xiaojie; Wei, Daixiu; Nozaki, Shogo et al.

Ingår i Materials & design, 2022

• DOI för Harnessing elastic anisotropy to achieve low-modulus refractory high-entropy alloys for biomedical applications
• Ladda ner fulltext (pdf) av Harnessing elastic anisotropy to achieve low-modulus refractory high-entropy alloys for biomedical applications

Theoretical and experimental study of phase transformation and twinning behavior in metastable high-entropy alloys

Yang, Zhibiao; Lu, Song; Tian, Yanzhong; Gu, Zijian et al.

Ingår i Journal of Materials Science & Technology, s. 161-168, 2022

• DOI för Theoretical and experimental study of phase transformation and twinning behavior in metastable high-entropy alloys

Generalized stacking faults energies of face-centered cubic high-entropy alloys: A first-principles study

Li, Xiaojie; Schonecker, Stephan; Vitos, Levente; Li, Xiaoqing

Ingår i Intermetallics (Barking), 2022

• DOI för Generalized stacking faults energies of face-centered cubic high-entropy alloys: A first-principles study

First-principles calculations of the cleavage energy in random solid solutions: A case study for TiZrNbHf high-entropy alloy

Li, Xiaojie; Schonecker, Stephan; Li, Xiaoqing; Li, Wei et al.

Ingår i Computational materials science, 2022

• DOI för First-principles calculations of the cleavage energy in random solid solutions: A case study for TiZrNbHf high-entropy alloy

Alloying effect on the order-disorder transformation in tetragonal FeNi

Tian, Li-Yun; Gutfleisch, Oliver; Eriksson, Olle; Vitos, Levente

Ingår i Scientific Reports, 2021

• DOI för Alloying effect on the order-disorder transformation in tetragonal FeNi
• Ladda ner fulltext (pdf) av Alloying effect on the order-disorder transformation in tetragonal FeNi

Material informatics for uranium-bearing equiatomic disordered solid solution alloys

Huang, He; Wang, Xin; Shi, Jie; Huang, Huogen et al.

Ingår i Materials Today Communications, 2021

• DOI för Material informatics for uranium-bearing equiatomic disordered solid solution alloys
• Ladda ner fulltext (pdf) av Material informatics for uranium-bearing equiatomic disordered solid solution alloys

The influence of temperature on the elastic properties of body-centered cubic reduced activation steels

Li, Xiaojie; Schönecker, Stephan; Li, Xiaoqing; Zhao, Jijun et al.

Ingår i Materials & design, 2021

• DOI för The influence of temperature on the elastic properties of body-centered cubic reduced activation steels
• Ladda ner fulltext (pdf) av The influence of temperature on the elastic properties of body-centered cubic reduced activation steels

Twinning pathways in Fe and Fe-Cr alloys from first-principles theory

Wang, Ci; Schonecker, Stephan; Li, Wei; Yang, Yaochun et al.

Ingår i Acta Materialia, 2021

• DOI för Twinning pathways in Fe and Fe-Cr alloys from first-principles theory

Ideal superelasticity in Ni-based Heusler alloys

Cao, Peiyu; Tian, Fuyang; Li, Wei; Vitos, Levente et al.

Ingår i Acta Materialia, 2021

• DOI för Ideal superelasticity in Ni-based Heusler alloys

Data-driven design of a new class of rare-earth free permanent magnets

Vishina, Alena; Hedlund, Daniel; Shtender, Vitalii; Delczeg-Czirjak, Erna K. et al.

Ingår i Acta Materialia, 2021

• DOI för Data-driven design of a new class of rare-earth free permanent magnets
• Ladda ner fulltext (pdf) av Data-driven design of a new class of rare-earth free permanent magnets

Theoretically exploring covalent bonding effect on deformability of B2/β Ti (Al_xNb_1-x) phase

Yang, Zhibiao; Dai, Chengren; Sun, Jian; Lu, Song et al.

Ingår i Computational materials science, 2021

• DOI för Theoretically exploring covalent bonding effect on deformability of B2/β Ti (Al_xNb_1-x) phase

A comparative study of solid-solution strengthening in Cr-Co-Ni complex concentrated alloys: The effect of magnetism

Yang, Zhibiao; Sun, Jian; Lu, Song; Vitos, Levente

Ingår i Computational materials science, 2021

• DOI för A comparative study of solid-solution strengthening in Cr-Co-Ni complex concentrated alloys: The effect of magnetism

Composition and temperature dependence of α₂ phase decomposition in high Nb-containing lamellar gamma-TiAl alloys: Experiments and first-principles calculations

Dai, Cheng-ren; Yang, Zhi-biao; Sun, Jian; Lu, Song et al.

Ingår i Acta Materialia, 2021

• DOI för Composition and temperature dependence of α₂ phase decomposition in high Nb-containing lamellar gamma-TiAl alloys: Experiments and first-principles calculations

Predicting grain boundary energies of complex alloys from ab initio calculations

Li, Changle; Lu, Song; Vitos, Levente

Ingår i Scripta Materialia, 2021

• DOI för Predicting grain boundary energies of complex alloys from ab initio calculations

Electron localization function implementation in the exact muffin-tin orbitals method

Levämäki, H.; Vitos, Levente

Ingår i Physical Review B, 2021

• DOI för Electron localization function implementation in the exact muffin-tin orbitals method
• Ladda ner fulltext (pdf) av Electron localization function implementation in the exact muffin-tin orbitals method

Effect of strain on generalized stacking fault energies and plastic deformation modes in fcc-hcp polymorphic high-entropy alloys: A first-principles investigation

Schonecker, Stephan; Li, Wei; Vitos, Levente; Li, Xiaoqing

Ingår i Physical Review Materials, 2021

• DOI för Effect of strain on generalized stacking fault energies and plastic deformation modes in fcc-hcp polymorphic high-entropy alloys: A first-principles investigation
• Ladda ner fulltext (pdf) av Effect of strain on generalized stacking fault energies and plastic deformation modes in fcc-hcp polymorphic high-entropy alloys: A first-principles investigation

Temperature effects on the elastic and thermodynamic properties of Al1-xLix and Al1-xCrx alloys from first principles

Tian, Li-Yun; Vitos, Levente; Lizarraga, Raquel

Ingår i Physical Review Materials, 2021

• DOI för Temperature effects on the elastic and thermodynamic properties of Al1-xLix and Al1-xCrx alloys from first principles

Invariant plastic deformation mechanism in paramagnetic nickel-iron alloys

Dong, Zhihua; Li, Wei; Schoenecker, Stephan; Jiang, Bin et al.

Ingår i Proceedings of the National Academy of Sciences of the United States of America, 2021

• DOI för Invariant plastic deformation mechanism in paramagnetic nickel-iron alloys

Vibrational entropy-enhanced magnetocaloric effect in Mn-rich high-entropy alloys

Huang, Shuo; Dong, Zhihua; Dastanpour, Esmat; Strom, Valter et al.

Ingår i Applied Physics Letters, 2021

• DOI för Vibrational entropy-enhanced magnetocaloric effect in Mn-rich high-entropy alloys

The effect of Si and Ge on the elastic properties and plastic deformation modes in high- and medium-entropy alloys

Lizarraga, Raquel; Li, Xiaojie; Wei, Daixiu; Vitos, Levente et al.

Ingår i Applied Physics Letters, 2021

• DOI för The effect of Si and Ge on the elastic properties and plastic deformation modes in high- and medium-entropy alloys

Magnetocaloric properties of melt-spun MnFe-rich high-entropy alloy

Huang, Shuo; Dong, Zhihua; Mu, Wangzhong; Stroem, Valter et al.

Ingår i Applied Physics Letters, 2021

• DOI för Magnetocaloric properties of melt-spun MnFe-rich high-entropy alloy

Thermo-mechanical properties of Cr-Co-Ni alloys from longitudinal spin fluctuation theory

Dong, Zhihua; Li, Wei; Jiang, Bin; Li, Qian et al.

Ingår i Applied Physics Letters, 2021

• DOI för Thermo-mechanical properties of Cr-Co-Ni alloys from longitudinal spin fluctuation theory

Can experiment determine the stacking fault energy of metastable alloys?

Sun, Xun; Lu, Song; Xie, Ruiwen; An, Xianghai et al.

Ingår i Materials & design, 2021

• DOI för Can experiment determine the stacking fault energy of metastable alloys?
• Ladda ner fulltext (pdf) av Can experiment determine the stacking fault energy of metastable alloys?

MnxCr0.3Fe0.5Co0.2Ni0.5Al0.3 high entropy alloys for magnetocaloric refrigeration near room temperature

Dong, Zhihua; Huang, Shuo; Ström, Valter; Chai, Guocai et al.

Ingår i Journal of Materials Science & Technology, s. 15-20, 2021

• DOI för MnxCr0.3Fe0.5Co0.2Ni0.5Al0.3 high entropy alloys for magnetocaloric refrigeration near room temperature

Assessing the magnetic order dependent gamma-surface of Cr-Co-Ni alloys

Yang, Zhibiao; Lu, Song; Tian, Yanzhong; Gu, Zijian et al.

Ingår i Journal of Materials Science & Technology, s. 66-74, 2021

• DOI för Assessing the magnetic order dependent gamma-surface of Cr-Co-Ni alloys
• Ladda ner fulltext (pdf) av Assessing the magnetic order dependent gamma-surface of Cr-Co-Ni alloys

Generalized Stacking Fault Energy of Al-Doped CrMnFeCoNi High-Entropy Alloy

Sun, Xun; Zhang, Hualei; Li, Wei; Ding, Xiangdong et al.

Ingår i Nanomaterials, 2020

• DOI för Generalized Stacking Fault Energy of Al-Doped CrMnFeCoNi High-Entropy Alloy
• Ladda ner fulltext (pdf) av Generalized Stacking Fault Energy of Al-Doped CrMnFeCoNi High-Entropy Alloy

Study of the alternative mechanism behind the constant strain hardening rate in high-nitrogen steels

Molnar, David; Lu, Song; Hertzman, Staffan; Engberg, Goran et al.

Ingår i Materials Characterization, 2020

• DOI för Study of the alternative mechanism behind the constant strain hardening rate in high-nitrogen steels

Critical assessment of Co-Cu phase diagram from first-principles calculations

Li, Changle; Levämäki, Henrik; Xie, Ruiwen; Tian, Liyun et al.

Ingår i Physical Review B, 2020

• DOI för Critical assessment of Co-Cu phase diagram from first-principles calculations
• Ladda ner fulltext (pdf) av Critical assessment of Co-Cu phase diagram from first-principles calculations

Thermo-elastic properties of bcc Mn-rich high-entropy alloy

Huang, Shuo; Dong, Zhihua; Mu, Wangzhong; Ström, Valter et al.

Ingår i Applied Physics Letters, 2020

• DOI för Thermo-elastic properties of bcc Mn-rich high-entropy alloy

First-principles study of the Σ3(112) grain boundary in Fe-rich Fe-Cr alloys

Yang, Yaochun; Schonecker, Stephan; Li, Wei; Wang, Ci et al.

Ingår i Scripta Materialia, s. 140-143, 2020

• DOI för First-principles study of the Σ3(112) grain boundary in Fe-rich Fe-Cr alloys

Chemical ordering controlled thermo-elasticity of AlTiVCr1-xNbx high-entropy alloys

Huang, Shuo; Li, Wei; Eriksson, Olle; Vitos, Levente

Ingår i Acta Materialia, s. 53-62, 2020

• DOI för Chemical ordering controlled thermo-elasticity of AlTiVCr1-xNbx high-entropy alloys

Dissociated dislocation-mediated carbon transport and diffusion in austenitic iron

Xie, Ruiwen; Lu, Song; Li, Wei; Tian, Yanzhong et al.

Ingår i Acta Materialia, s. 43-50, 2020

• DOI för Dissociated dislocation-mediated carbon transport and diffusion in austenitic iron
• Ladda ner fulltext (pdf) av Dissociated dislocation-mediated carbon transport and diffusion in austenitic iron

Ductile and brittle crack-tip response in equimolar refractory high-entropy alloys

Li, Xiaoqing; Li, Wei; Irving, Douglas L.; Varga, Lajos K. et al.

Ingår i Acta Materialia, s. 174-187, 2020

• DOI för Ductile and brittle crack-tip response in equimolar refractory high-entropy alloys

Strong temperature - Dependence of Ni -alloying influence on the stacking fault energy in austenitic stainless steel

Dong, Zhihua; Li, Wei; Chai, Guocai; Vitos, Levente

Ingår i Scripta Materialia, s. 438-441, 2020

• DOI för Strong temperature - Dependence of Ni -alloying influence on the stacking fault energy in austenitic stainless steel

Ab initio typical medium theory of substitutional disorder

Östlin, A.; Zhang, Y.; Terletska, H.; Beiuseanu, F. et al.

Ingår i Physical Review B, 2020

• DOI för Ab initio typical medium theory of substitutional disorder
• Ladda ner fulltext (pdf) av Ab initio typical medium theory of substitutional disorder

Micro-mechanical properties of new alternative binders for cemented carbides: CoCrFeNiWx high-entropy alloys

Li, Xiaoqing; Wei, Daixiu; Vitos, Levente; Lizarraga, Raquel

Ingår i Journal of Alloys and Compounds, 2020

• DOI för Micro-mechanical properties of new alternative binders for cemented carbides: CoCrFeNiWx high-entropy alloys

Predicting the stacking fault energy of austenitic Fe-Mn-Al (Si) alloys

Choi, Young Won; Dong, Zhihua; Li, Wei; Schönecker, Stephan et al.

Ingår i Materials & design, 2020

• DOI för Predicting the stacking fault energy of austenitic Fe-Mn-Al (Si) alloys
• Ladda ner fulltext (pdf) av Predicting the stacking fault energy of austenitic Fe-Mn-Al (Si) alloys

Ab initio study of the elastic properties of body-centered cubic Ti-Mo-based alloys

Yang, Yaochun; Zhang, Hualei; Sun, Qiaoyan; Hu, Qing-Miao et al.

Ingår i Computational materials science, 2020

• DOI för Ab initio study of the elastic properties of body-centered cubic Ti-Mo-based alloys

Pressure-induced magnetovolume effect in CoCrFeAl high-entropy alloy

Liu, Lei; Huang, Shuo; Vitos, Levente; Dong, Minjie et al.

Ingår i Communications Physics, 2019

• DOI för Pressure-induced magnetovolume effect in CoCrFeAl high-entropy alloy
• Ladda ner fulltext (pdf) av Pressure-induced magnetovolume effect in CoCrFeAl high-entropy alloy

Density Functional Theory description of the order-disorder transformation in Fe-Ni

Tian, Li-Yun; Levamaki, Henrik; Eriksson, Olle; Kokko, Kalevi et al.

Ingår i Scientific Reports, 2019

• DOI för Density Functional Theory description of the order-disorder transformation in Fe-Ni
• Ladda ner fulltext (pdf) av Density Functional Theory description of the order-disorder transformation in Fe-Ni

Understanding Quality Control of Hard Metals in Industry - A Quantum Mechanics Approach

Lattemann, Martina; Xie, Ruiwen; Lizarraga, Raquel; Vitos, Levente et al.

Ingår i Advanced Theory and Simulations, 2019

• DOI för Understanding Quality Control of Hard Metals in Industry - A Quantum Mechanics Approach

First-principles study of crystal-face specificity in surface properties of Fe-rich Fe-Cr alloys

Li, Xiaojie; Schonecker, Stephan; Li, Xiaoqing; Hao, Shengzhi et al.

Ingår i Physical Review Materials, 2019

• DOI för First-principles study of crystal-face specificity in surface properties of Fe-rich Fe-Cr alloys

Density functional theory description of random Cu-Au alloys

Tian, L-Y; Levämäki, H.; Kuisma, M.; Kokko, K. et al.

Ingår i Physical Review B, 2019

• DOI för Density functional theory description of random Cu-Au alloys

Theoretical investigation of the phase stability and elastic properties of TiZrHfNb-based high entropy alloys

Dai, J. H.; Li, W.; Song, Y.; Vitos, Levente

Ingår i Materials & design, 2019

• DOI för Theoretical investigation of the phase stability and elastic properties of TiZrHfNb-based high entropy alloys
• Ladda ner fulltext (pdf) av Theoretical investigation of the phase stability and elastic properties of TiZrHfNb-based high entropy alloys

Finite temperature magnetic properties of CrxCoyNi100-x-y medium entropy alloys from first principles

Dong, Zhihua; Vitos, Levente

Ingår i Scripta Materialia, s. 78-82, 2019

• DOI för Finite temperature magnetic properties of CrxCoyNi100-x-y medium entropy alloys from first principles

Experimental study of the gamma-surface of austenitic stainless steels

Molnar, David; Engberg, Goran; Li, Wei; Lu, Song et al.

Ingår i Acta Materialia, s. 34-43, 2019

• DOI för Experimental study of the gamma-surface of austenitic stainless steels

Effect of temperature on the stacking fault energy and deformation behaviour in 316L austenitic stainless steel

Molnar, David; Sun, Xun; Lu, Song; Li, Wei et al.

Ingår i Materials Science & Engineering, s. 490-497, 2019

• DOI för Effect of temperature on the stacking fault energy and deformation behaviour in 316L austenitic stainless steel

Influence of Mn content on the intrinsic energy barriers of paramagnetic FeMn alloys from longitudinal spin fluctuation theory

Dong, Zhihua; Schonecker, Stephan; Chen, Dengfu; Li, Wei et al.

Ingår i International journal of plasticity, s. 123-139, 2019

• DOI för Influence of Mn content on the intrinsic energy barriers of paramagnetic FeMn alloys from longitudinal spin fluctuation theory

Quantum mechanics basis of quality control in hard metals

Xie, Ruiwen; Lizarraga, Raquel; Linder, David; Hou, Ziyong et al.

Ingår i Acta Materialia, s. 1-8, 2019

• DOI för Quantum mechanics basis of quality control in hard metals

Elastic properties of 4d transition metal alloys: Values and trends

Al-Zoubi, Noura; Schonecker, Stephan; Li, Xiaoqing; Li, Wei et al.

Ingår i Computational materials science, s. 273-280, 2019

• DOI för Elastic properties of 4d transition metal alloys: Values and trends

Formation and temporal evolution of modulated structure in high Nb-containing lamellar gamma-TiAl alloy

Ren, Guo-dong; Dai, Cheng-ren; Mei, Wei; Sun, Jian et al.

Ingår i Acta Materialia, s. 215-227, 2019

• DOI för Formation and temporal evolution of modulated structure in high Nb-containing lamellar gamma-TiAl alloy

Thermo-mechanical properties of Ni-Mo solid solutions: A first-principles study

Zhao, Wenyue; Li, Wei; Li, Xiaoqing; Gong, Shengkai et al.

Ingår i Computational materials science, s. 140-148, 2019

• DOI för Thermo-mechanical properties of Ni-Mo solid solutions: A first-principles study

Generalized stacking fault energy of carbon-alloyed paramagnetic gamma-Fe

Xie, Ruiwen; Li, Wei; Lu, Song; Song, Yan et al.

Ingår i Journal of Physics, 2019

• DOI för Generalized stacking fault energy of carbon-alloyed paramagnetic gamma-Fe
• Ladda ner fulltext (pdf) av Generalized stacking fault energy of carbon-alloyed paramagnetic gamma-Fe

An automated algorithm for reliable equation of state fitting of magnetic systems

Levamaki, H.; Tian, L-Y; Vitos, Levente; Ropo, M.

Ingår i Computational materials science, s. 121-128, 2019

• DOI för An automated algorithm for reliable equation of state fitting of magnetic systems

Twinning in metastable high-entropy alloys

Huang, Shuo; Huang, He; Li, Wei; Kim, Dongyoo et al.

Ingår i Nature Communications, 2018

• DOI för Twinning in metastable high-entropy alloys
• Ladda ner fulltext (pdf) av Twinning in metastable high-entropy alloys

First-principles investigation of the micromechanical properties of fcc-hcp polymorphic high-entropy alloys

Li, Xiaoqing; Irving, Douglas L.; Vitos, Levente

Ingår i Scientific Reports, 2018

• DOI för First-principles investigation of the micromechanical properties of fcc-hcp polymorphic high-entropy alloys
• Ladda ner fulltext (pdf) av First-principles investigation of the micromechanical properties of fcc-hcp polymorphic high-entropy alloys

Thermal spin fluctuations in CoCrFeMnNi high entropy alloy

Dong, Zhihua; Schonecker, Stephan; Li, Wei; Chen, Dengfu et al.

Ingår i Scientific Reports, 2018

• DOI för Thermal spin fluctuations in CoCrFeMnNi high entropy alloy
• Ladda ner fulltext (pdf) av Thermal spin fluctuations in CoCrFeMnNi high entropy alloy

Phase-transition assisted mechanical behavior of TiZrHfTax high-entropy alloys

Huang, Shuo; Li, Wei; Holmström, Erik; Vitos, Levente

Ingår i Scientific Reports, 2018

• DOI för Phase-transition assisted mechanical behavior of TiZrHfTax high-entropy alloys
• Ladda ner fulltext (pdf) av Phase-transition assisted mechanical behavior of TiZrHfTax high-entropy alloys

Alloying effect of tungsten on the structural and magnetic properties of CoCrFeNiW high entropy alloys

Lizarraga, Raquel; Holmstrom, Erik; Vitos, Levente

Ingår i Physical Review Materials, 2018

• DOI för Alloying effect of tungsten on the structural and magnetic properties of CoCrFeNiW high entropy alloys

Elastic properties of AlxCrMnFeCoNi (0 <= x <= 5) high-entropy alloys from ab initio theory

Zhang, Hualei; Sun, Xun; Lu, Song; Dong, Zhihua et al.

Ingår i Acta Materialia, s. 12-22, 2018

• DOI för Elastic properties of AlxCrMnFeCoNi (0 <= x <= 5) high-entropy alloys from ab initio theory

Strengthening Induced by MagnetoChemical Transition in Al-Doped Fe-Cr-Co-Ni High-Entropy Alloys

Huang, Shuo; Li, Wei; Holmstrom, Erik; Vitos, Levente

Ingår i Physical Review Applied, 2018

• DOI för Strengthening Induced by MagnetoChemical Transition in Al-Doped Fe-Cr-Co-Ni High-Entropy Alloys

Correlated electronic structure with uncorrelated disorder

Östlin, A.; Vitos, Levente; Chioncel, L.

Ingår i Physical Review B, 2018

• DOI för Correlated electronic structure with uncorrelated disorder

Assessing elastic property and solid-solution strengthening of binary Ni-Co, Ni-Cr, and ternary Ni-Co-Cr alloys from first-principles theory

Yang, Zhi-biao; Sun, Jian; Lu, Song; Vitos, Levente

Ingår i Journal of Materials Research, s. 2763-2774, 2018

• DOI för Assessing elastic property and solid-solution strengthening of binary Ni-Co, Ni-Cr, and ternary Ni-Co-Cr alloys from first-principles theory

Plastic deformation modes in paramagnetic gamma-Fe from longitudinal spin fluctuation theory

Dong, Zhihua; Schonecker, Stephan; Li, Wei; Kwon, Se Kyun et al.

Ingår i International journal of plasticity, s. 43-53, 2018

• DOI för Plastic deformation modes in paramagnetic gamma-Fe from longitudinal spin fluctuation theory

High entropy alloys: Substituting for cobalt in cutting edge technology

Holmstrom, Erik; Lizarraga, Raquel; Linder, David; Salmasi, Armin et al.

Ingår i APPLIED MATERIALS TODAY, s. 322-329, 2018

• DOI för High entropy alloys: Substituting for cobalt in cutting edge technology

Ab initio study of energetics and structures of heterophase interfaces: From coherent to semicoherent interfaces

Lu, Song; Ågren, John; Vitos, Levente

Ingår i Acta Materialia, s. 20-30, 2018

• DOI för Ab initio study of energetics and structures of heterophase interfaces: From coherent to semicoherent interfaces

Gradient-level and nonlocal density functional descriptions of Cu-Au intermetallic compounds

Levamaki, Henrik; Tian, Liyun; Kokko, Kalevi; Vitos, Levente

Ingår i European Physical Journal B, 2018

• DOI för Gradient-level and nonlocal density functional descriptions of Cu-Au intermetallic compounds
• Ladda ner fulltext (pdf) av Gradient-level and nonlocal density functional descriptions of Cu-Au intermetallic compounds

Lattice dynamics and metastability of fcc metals in the hcp structure and the crucial role of spin-orbit coupling in platinum

Schonecker, Stephan; Li, Xiaoqing; Richter, Manuel; Vitos, Levente

Ingår i Physical Review B, 2018

• DOI för Lattice dynamics and metastability of fcc metals in the hcp structure and the crucial role of spin-orbit coupling in platinum

Kullback-Leibler and relative Fisher information as descriptors of locality

Levamaki, Henrik; Nagy, Agnes; Vilja, Iiro; Kokko, Kalevi et al.

Ingår i International Journal of Quantum Chemistry, 2018

• DOI för Kullback-Leibler and relative Fisher information as descriptors of locality

Mechanical performance of FeCrCoMnAlx high-entropy alloys from first-principle

Huang, Shuo; Li, Xiaoqing; Huang, He; Holmstrom, Erik et al.

Ingår i Materials Chemistry and Physics, s. 37-42, 2018

• DOI för Mechanical performance of FeCrCoMnAlx high-entropy alloys from first-principle

The surface energy and stress of metals

Lee, J. -Y; Punkkinen, M. P. J.; Schönecker, S.; Nabi, Z. et al.

Ingår i Surface Science, s. 51-68, 2018

• DOI för The surface energy and stress of metals

Critical stress for twinning nucleation in CrCoNi-based medium and high entropy alloys

Huang, He; Li, Xiaoqing; Dong, Zhihua; Li, Wei et al.

Ingår i Acta Materialia, s. 388-396, 2018

• DOI för Critical stress for twinning nucleation in CrCoNi-based medium and high entropy alloys

Ordered Phases in Fe-Si Alloys: A First-Principles Study

Choi, Young Won; Koo, Yang Mo; Kwon, Se Kyun; Vitos, Levente

Ingår i Journal of the Korean Physical Society, s. 737-740, 2018

• DOI för Ordered Phases in Fe-Si Alloys: A First-Principles Study

Understanding the mechanical properties of reduced activation steels

Li, Xiaojie; Li, Xiaoqing; Schonecker, Stephan; Li, Ruihuan et al.

Ingår i Materials & design, s. 260-272, 2018

• DOI för Understanding the mechanical properties of reduced activation steels

Mapping the magnetic transition temperatures for medium- and high-entropy alloys

Huang, Shuo; Holmstrom, Erik; Eriksson, Olle; Vitos, Levente

Ingår i Intermetallics (Barking), s. 80-84, 2018

• DOI för Mapping the magnetic transition temperatures for medium- and high-entropy alloys

Tensile and shear loading of four fcc high-entropy alloys: A first-principles study

Li, Xiaoqing; Schonecker, Stephan; Li, Wei; Varga, Lajos K. et al.

Ingår i Physical Review B, 2018

• DOI för Tensile and shear loading of four fcc high-entropy alloys: A first-principles study

Mapping deformation mechanisms in lamellar titanium aluminide

Ji, Zong-Wei; Lu, Song; Hu, Qing-miao; Kim, Dongyoo et al.

Ingår i Acta Materialia, s. 835-843, 2018

• DOI för Mapping deformation mechanisms in lamellar titanium aluminide

Thermal Expansion, Elastic and Magnetic Properties of FeCoNiCu-Based High-Entropy Alloys Using First-Principle Theory

Huang, Shuo; Vida, Ádám; Heczel, Anita; Holmström, Erik et al.

Ingår i JOM, s. 2107-2112, 2017

• DOI för Thermal Expansion, Elastic and Magnetic Properties of FeCoNiCu-Based High-Entropy Alloys Using First-Principle Theory
• Ladda ner fulltext (pdf) av Thermal Expansion, Elastic and Magnetic Properties of FeCoNiCu-Based High-Entropy Alloys Using First-Principle Theory

First Principles Theory of the hcp-fcc Phase Transition in Cobalt

Lizarraga, Raquel; Pan, Fan; Bergqvist, Lars; Holmström, Erik et al.

Ingår i Scientific Reports, 2017

• DOI för First Principles Theory of the hcp-fcc Phase Transition in Cobalt
• Ladda ner fulltext (pdf) av First Principles Theory of the hcp-fcc Phase Transition in Cobalt

Physical mechanism of delta-delta '-epsilon phase stability in plutonium

Li, Chun-Mei; Johansson, Börje; Vitos, Levente

Ingår i Scientific Reports, 2017

• DOI för Physical mechanism of delta-delta '-epsilon phase stability in plutonium
• Ladda ner fulltext (pdf) av Physical mechanism of delta-delta '-epsilon phase stability in plutonium

The behaviour of stacking fault energy upon interstitial alloying

Lee, Jee-Yong; Koo, Yang Mo; Lu, Song; Vitos, Levente et al.

Ingår i Scientific Reports, 2017

• DOI för The behaviour of stacking fault energy upon interstitial alloying
• Ladda ner fulltext (pdf) av The behaviour of stacking fault energy upon interstitial alloying

Local lattice distortion in high-entropy alloys

Song, Hongquan; Tian, Fuyang; Hu, Qing-Miao; Vitos, Levente et al.

Ingår i Physical Review Materials, 2017

• DOI för Local lattice distortion in high-entropy alloys
• Ladda ner fulltext (pdf) av Local lattice distortion in high-entropy alloys

Elastic properties of paramagnetic austenitic steel at finite temperature: Longitudinal spin fluctuations in multicomponent alloys

Dong, Zhihua; Schonecker, Stephan; Chen, Dengfu; Li, Wei et al.

Ingår i Physical Review B, 2017

• DOI för Elastic properties of paramagnetic austenitic steel at finite temperature: Longitudinal spin fluctuations in multicomponent alloys
• Ladda ner fulltext (pdf) av Elastic properties of paramagnetic austenitic steel at finite temperature: Longitudinal spin fluctuations in multicomponent alloys

Phase selection rule for Al-doped CrMnFeCoNi high-entropy alloys from first-principles

Sun, Xun; Zhang, Hualei; Lu, Song; Ding, Xiangdong et al.

Ingår i Acta Materialia, s. 366-374, 2017

• DOI för Phase selection rule for Al-doped CrMnFeCoNi high-entropy alloys from first-principles

Analytic continuation-free Green's function approach to correlated electronic structure calculations

Ostlin, A.; Vitos, Levente; Chioncel, L.

Ingår i Physical Review B, 2017

• DOI för Analytic continuation-free Green's function approach to correlated electronic structure calculations

A first principles study of the stacking fault energies for fcc Co-based binary alloys

Tian, Li-Yun; Lizarraga, Raquel; Larsson, Henrik; Holmstrom, Erik et al.

Ingår i Acta Materialia, s. 215-223, 2017

• DOI för A first principles study of the stacking fault energies for fcc Co-based binary alloys

Alloying effect on the elastic properties of refractory high-entropy alloys

Tian, Li-Yun; Wang, Guisheng; Harris, Joshua S.; Irving, Douglas L. et al.

Ingår i Materials & design, s. 243-252, 2017

• DOI för Alloying effect on the elastic properties of refractory high-entropy alloys

Stacking fault energy of C-alloyed steels: The effect of magnetism

Lu, Song; Li, Ruihuan; Kadas, Krisztina; Zhang, Hualei et al.

Ingår i Acta Materialia, s. 72-81, 2017

• DOI för Stacking fault energy of C-alloyed steels: The effect of magnetism

CPA descriptions of random Cu-Au alloys in comparison with SQS approach

Tian, Li-Yun; Ye, Li-Hua; Hu, Qing-Miao; Lu, Song et al.

Ingår i Computational materials science, s. 302-309, 2017

• DOI för CPA descriptions of random Cu-Au alloys in comparison with SQS approach

Longitudinal spin fluctuation contribution to thermal lattice expansion of paramagnetic Fe

Dong, Zhihua; Li, Wei; Chen, Dengfu; Schonecker, Stephan et al.

Ingår i Physical Review B, 2017

• DOI för Longitudinal spin fluctuation contribution to thermal lattice expansion of paramagnetic Fe

Impact of aluminum doping on the thermo-physical properties of refractory medium-entropy alloys

Tian, Fuyang; Wang, Yang; Vitos, Levente

Ingår i Journal of Applied Physics, 2017

• DOI för Impact of aluminum doping on the thermo-physical properties of refractory medium-entropy alloys

Elastic anharmonicity of bcc Fe and Fe-based random alloys from first-principles calculations

Li, Xiaoqing; Schönecker, Stephan; Zhao, Jijun; Vitos, Levente et al.

Ingår i Physical Review B, 2017

• DOI för Elastic anharmonicity of bcc Fe and Fe-based random alloys from first-principles calculations

Thermal expansion in FeCrCoNiGa high-entropy alloy from theory and experiment

Huang, Shuo; Vida, Adam; Li, Wei; Molnar, David et al.

Ingår i Applied Physics Letters, 2017

• DOI för Thermal expansion in FeCrCoNiGa high-entropy alloy from theory and experiment

Tuning the plasticity of Ni-Mo solid solution in Ni-based superalloys by ab initio calculations

Wenyue, Zhao; Wei, Li; Zhimei, Sun; Shengkai, Gong et al.

Ingår i Materials & design, s. 100-107, 2017

• DOI för Tuning the plasticity of Ni-Mo solid solution in Ni-based superalloys by ab initio calculations

Predicting single phase CrMoWX high entropy alloys from empirical relations in combination with first-principles calculations

Tian, Fuyang; Varga, Lajos Karoly; Vitos, Levente

Ingår i Intermetallics (Barking), s. 9-16, 2017

• DOI för Predicting single phase CrMoWX high entropy alloys from empirical relations in combination with first-principles calculations

Assessing the Exact Muffin-Tin Orbitals method for the Bain path of metals

Al-Zoubi, N.; Schönecker, S.; Johansson, Börje; Vitos, Levente

Ingår i Philosophical Magazine, s. 1243-1264, 2017

• DOI för Assessing the Exact Muffin-Tin Orbitals method for the Bain path of metals

Tuned Magnetic Properties of L1(0)-MnGa/Co(001) Films by Epitaxial Strain

Kim, Dongyoo; Vitos, Levente

Ingår i Scientific Reports, 2016

• DOI för Tuned Magnetic Properties of L1(0)-MnGa/Co(001) Films by Epitaxial Strain

Calculating elastic constants in high-entropy alloys using the coherent potential approximation: Current issues and errors

Tian, Fuyang; Varga, Lajos Karoly; Shen, Jiang; Vitos, Levente

Ingår i Computational materials science, s. 350-358, 2016

• DOI för Calculating elastic constants in high-entropy alloys using the coherent potential approximation: Current issues and errors

First-principles prediction of the deformation modes in austenitic Fe-Cr-Ni alloys

Li, Wei; Lu, Song; Kim, Dongyoo; Kokko, Kalevi et al.

Ingår i Applied Physics Letters, 2016

• DOI för First-principles prediction of the deformation modes in austenitic Fe-Cr-Ni alloys

Directional Young's modulus of single-crystal and cold-rolled titanium from ab initio calculations: Preferred crystal orientation due to cold rolling

Nurmi, E.; Tuuli, E.; Levamaki, H.; Kokko, K. et al.

Ingår i Philosophical Magazine, s. 2736-2751, 2016

• DOI för Directional Young's modulus of single-crystal and cold-rolled titanium from ab initio calculations: Preferred crystal orientation due to cold rolling

Exchange-Correlation Catastrophe in Cu-Au: A Challenge for Semilocal Density Functional Approximations

Tian, Li-Yun; Levamaki, Henrik; Ropo, Matti; Kokko, Kalevi et al.

Ingår i Physical Review Letters, 2016

• DOI för Exchange-Correlation Catastrophe in Cu-Au: A Challenge for Semilocal Density Functional Approximations

Generalized stacking fault energy of gamma-Fe

Li, Wei; Lu, Song; Hu, Qing-Miao; Johansson, Börje et al.

Ingår i Philosophical Magazine, s. 524-541, 2016

• DOI för Generalized stacking fault energy of gamma-Fe

Assessing the elastic properties and ductility of Fe-Cr-Al alloys from ab initio calculations

Nurmi, E.; Wang, G.; Kokko, K.; Vitos, Levente

Ingår i Philosophical Magazine, s. 122-133, 2016

• DOI för Assessing the elastic properties and ductility of Fe-Cr-Al alloys from ab initio calculations

Stacking fault energy of face-centered cubic metals: thermodynamic and ab initio approaches

Li, Ruihuan; Lu, Song; Kim, Dongyoo; Schonecker, Stephan et al.

Ingår i Journal of Physics, 2016

• DOI för Stacking fault energy of face-centered cubic metals: thermodynamic and ab initio approaches

Anomalous thermodynamic properties and phase stability of delta-Pu1-xMx (M = Ga and Al) alloys from first-principles calculations

Li, Chun-Mei; Yang, Rui; Johansson, Börje; Vitos, Levente

Ingår i Physical Review B, 2016

• DOI för Anomalous thermodynamic properties and phase stability of delta-Pu1-xMx (M = Ga and Al) alloys from first-principles calculations

Order-disorder transition of Pd0.5Ag0.5 alloys

Uusitaloa, R. -R; Lahtia, A.; Levämäki, H.; Punkkinen, M. P. J. et al.

Ingår i Philosophical Magazine, s. 3697-3710, 2016

• DOI för Order-disorder transition of Pd0.5Ag0.5 alloys

First-principles study of phase stability and elastic properties of binary Ti-xTM (TM = V,Cr,Nb,Mo) and ternary Ti-15TH-yAl alloys

Zhang, Shang-Zhou; Cui, Hao; Li, Ming-Man; Yu, Hui et al.

Ingår i Materials & design, s. 80-89, 2016

• DOI för First-principles study of phase stability and elastic properties of binary Ti-xTM (TM = V,Cr,Nb,Mo) and ternary Ti-15TH-yAl alloys

Alloying effect on the ideal tensile strength of ferromagnetic and paramagnetic bcc iron

Li, Xiaoqing; Schönecker, Stephan; Zhao, Jijun; Johansson, Börje et al.

Ingår i Journal of Alloys and Compounds, s. 565-574, 2016

• DOI för Alloying effect on the ideal tensile strength of ferromagnetic and paramagnetic bcc iron

Ab initio calculations of mechanical properties of bcc W-Re-Os random alloys: effects of transmutation of W

Li, Xiaojie; Schonecker, Stephan; Li, Ruihuan; Li, Xiaoqing et al.

Ingår i Journal of Physics, 2016

• DOI för Ab initio calculations of mechanical properties of bcc W-Re-Os random alloys: effects of transmutation of W

Mechanism of magnetic transition in FeCrCoNi-based high entropy alloys

Huang, Shuo; Li, Wei; Li, Xiaoqing; Schonecker, Stephan et al.

Ingår i Materials & design, s. 71-74, 2016

• DOI för Mechanism of magnetic transition in FeCrCoNi-based high entropy alloys

Computation of Phase Fractions in Austenite Transformation with the Dilation Curve for Various Cooling Regimens in Continuous Casting

Dong, Zhihua; Chen, Dengfu; Long, Mujun; Li, Wei et al.

Ingår i Metallurgical and materials transactions. B, process metallurgy and materials processing science, s. 1553-1564, 2016

• DOI för Computation of Phase Fractions in Austenite Transformation with the Dilation Curve for Various Cooling Regimens in Continuous Casting

Ab initio investigation of competing antiferromagnetic structures in low Si-content FeMn(PSi) alloy

Li, Guijiang; Eriksson, Olle; Johansson, Börje; Vitos, Levente

Ingår i Journal of Physics, 2016

• DOI för Ab initio investigation of competing antiferromagnetic structures in low Si-content FeMn(PSi) alloy

Effects of Cr and W additions on the stability and migration of He in bcc Fe: A first-principles study

Li, Ruihuan; Zhang, Pengbo; Li, Xiaojie; Ding, Jianhua et al.

Ingår i Computational materials science, s. 85-92, 2016

• DOI för Effects of Cr and W additions on the stability and migration of He in bcc Fe: A first-principles study

Stacking fault energetics of alpha- and gamma-cerium investigated with ab initio calculations

Östlin, A.; Di Marco, Igor; Locht, Inka L. M.; Lashley, J. C. et al.

Ingår i PHYSICAL REVIEW B, 2016

• DOI för Stacking fault energetics of alpha- and gamma-cerium investigated with ab initio calculations

Atomic long-range order effects on Curie temperature and adiabatic spin-wave dynamics in strained Fe-Co alloy films

Schonecker, Stephan; Li, Xiaoqing; Johansson, Börje; Vitos, Levente

Ingår i PHYSICAL REVIEW B, 2016

• DOI för Atomic long-range order effects on Curie temperature and adiabatic spin-wave dynamics in strained Fe-Co alloy films

Electronic structure of palladium in the presence of many-body effects

Oestlin, A.; Appelt, W. H.; Di Marco, Igor; WeiWei, Sun et al.

Ingår i PHYSICAL REVIEW B, 2016

• DOI för Electronic structure of palladium in the presence of many-body effects

Tensile strain-induced softening of iron at high temperature

Li, Xiaoqing; Schonecker, Stephan; Simon, Eszter; Bergqvist, Lars et al.

Ingår i Scientific Reports, 2015

• DOI för Tensile strain-induced softening of iron at high temperature
• Ladda ner fulltext (pdf) av Tensile strain-induced softening of iron at high temperature

Ab initio-predicted micro-mechanical performance of refractory high-entropy alloys

Li, Xiaoqing; Tian, Fuyang; Schonecker, Stephan; Zhao, Jijun et al.

Ingår i Scientific Reports, 2015

• DOI för Ab initio-predicted micro-mechanical performance of refractory high-entropy alloys
• Ladda ner fulltext (pdf) av Ab initio-predicted micro-mechanical performance of refractory high-entropy alloys

Thermal surface free energy and stress of iron

Schonecker, Stephan; Li, Xiaoqing; Johansson, Börje; Kwon, Se Kyun et al.

Ingår i Scientific Reports, 2015

• DOI för Thermal surface free energy and stress of iron
• Ladda ner fulltext (pdf) av Thermal surface free energy and stress of iron

Metastable cubic and tetragonal phases of transition metals predicted by density-functional theory

Schoenecker, Stephan; Li, Xiaoqing; Koepernik, Klaus; Johansson, Börje et al.

Ingår i RSC Advances, s. 69680-69689, 2015

• DOI för Metastable cubic and tetragonal phases of transition metals predicted by density-functional theory

Thermodynamics of the pseudobinary GaAs_1-xBi_x (0 ≤ x ≤ 1) alloys studied by different exchange-correlation functionals, special quasi-random structures and Monte Carlo simulations

Punkkinen, M. P. J.; Lahti, A.; Laukkanen, P.; Kuzmin, M. et al.

Ingår i COMPUTATIONAL CONDENSED MATTER, s. 7-13, 2015

• DOI för Thermodynamics of the pseudobinary GaAs_1-xBi_x (0 ≤ x ≤ 1) alloys studied by different exchange-correlation functionals, special quasi-random structures and Monte Carlo simulations
• Ladda ner fulltext (pdf) av Thermodynamics of the pseudobinary GaAs_1-xBi_x (0 ≤ x ≤ 1) alloys studied by different exchange-correlation functionals, special quasi-random structures and Monte Carlo simulations

Empirical design of single phase high-entropy alloys with high hardness

Tian, Fuyang; Varga, Lajos K.; Chen, Nanxian; Shen, Jiang et al.

Ingår i Intermetallics (Barking), s. 1-6, 2015

• DOI för Empirical design of single phase high-entropy alloys with high hardness

Ab initio study of AlxMoNbTiV high-entropy alloys

Cao, Peiyu; Ni, Xiaodong; Tian, Fuyang; Varga, Lajos K. et al.

Ingår i Journal of Physics, 2015

• DOI för Ab initio study of AlxMoNbTiV high-entropy alloys

Understanding the martensitic phase transition of Ni-2(Mn1-xFex)Ga magnetic shape-memory alloys from theoretical calculations

Li, Chun-Mei; Hu, Qing-Miao; Yang, Rui; Johansson, Borje et al.

Ingår i Physical Review B. Condensed Matter and Materials Physics, 2015

• DOI för Understanding the martensitic phase transition of Ni-2(Mn1-xFex)Ga magnetic shape-memory alloys from theoretical calculations

Ab initio prediction of the mechanical properties of alloys: The case of Ni/Mn-doped ferromagnetic Fe

Wang, Guisheng; Schonecker, Stephan; Hertzman, Staffan; Hu, Qing-Miao et al.

Ingår i Physical Review B. Condensed Matter and Materials Physics, 2015

• DOI för Ab initio prediction of the mechanical properties of alloys: The case of Ni/Mn-doped ferromagnetic Fe

Theoretical investigation of the magnetic and structural transitions of Ni-Co-Mn-Sn metamagnetic shape-memory alloys

Li, Chun-Mei; Hu, Qing-Miao; Yang, Rui; Johansson, Börje et al.

Ingår i Physical Review B. Condensed Matter and Materials Physics, 2015

• DOI för Theoretical investigation of the magnetic and structural transitions of Ni-Co-Mn-Sn metamagnetic shape-memory alloys

Effect of Temperature Reversion on Hot Ductility and Flow Stress-Strain Curves of C-Mn Continuously Cast Steels

Dong, Zhihua; Li, Wei; Long, Mujun; Gui, Lintao et al.

Ingår i Metallurgical and materials transactions. B, process metallurgy and materials processing science, s. 1885-1894, 2015

• DOI för Effect of Temperature Reversion on Hot Ductility and Flow Stress-Strain Curves of C-Mn Continuously Cast Steels

Elastic constants of random solid solutions by SQS and CPA approaches: the case of fcc Ti-Al

Tian, Li-Yun; Hu, Qing-Miao; Yang, Rui; Zhao, Jijun et al.

Ingår i Journal of Physics, 2015

• DOI för Elastic constants of random solid solutions by SQS and CPA approaches: the case of fcc Ti-Al

Ab initio determination of the elastic properties of ferromagnetic body-centered cubic Fe-Mn-Al alloys

Zhang, Hualei; Lu, Song; Zhou, Minna; Punkkinen, Marko P. J. et al.

Ingår i Journal of Applied Physics, 2015

• DOI för Ab initio determination of the elastic properties of ferromagnetic body-centered cubic Fe-Mn-Al alloys

Temperature dependent stacking fault energy of FeCrCoNiMn high entropy alloy

Huang, Shuo; Li, Wei; Lu, Song; Tian, Fuyang et al.

Ingår i Scripta Materialia, s. 44-47, 2015

• DOI för Temperature dependent stacking fault energy of FeCrCoNiMn high entropy alloy

Thermodynamic-state and kinetic-process dependent dual ferromagnetic states in high-Si content FeMn(PSi) alloys

Li, Guijiang; Eriksson, Olle; Johansson, Börje; Vitos, Levente

Ingår i Journal of Applied Physics, 2015

• DOI för Thermodynamic-state and kinetic-process dependent dual ferromagnetic states in high-Si content FeMn(PSi) alloys

Phase stability and magnetic behavior of FeCrCoNiGe high-entropy alloy

Huang, Shuo; Vida, Adam; Molnar, David; Kadas, Krisztina et al.

Ingår i Applied Physics Letters, 2015

• DOI för Phase stability and magnetic behavior of FeCrCoNiGe high-entropy alloy

Segregation, precipitation, and alpha-alpha ' phase separation in Fe-Cr alloys

Kuronen, A.; Granroth, S.; Heinonen, M. H.; Perala, R. E. et al.

Ingår i Physical Review B. Condensed Matter and Materials Physics, 2015

• DOI för Segregation, precipitation, and alpha-alpha ' phase separation in Fe-Cr alloys
• Ladda ner fulltext (pdf) av Segregation, precipitation, and alpha-alpha ' phase separation in Fe-Cr alloys

Thermal spin fluctuation effect on the elastic constants of paramagnetic Fe from first principles

Dong, Zhihua; Li, Wei; Schonecker, Stephan; Lu, Song et al.

Ingår i Physical Review B. Condensed Matter and Materials Physics, 2015

• DOI för Thermal spin fluctuation effect on the elastic constants of paramagnetic Fe from first principles

Monovacancy formation energies and Fermi surface topological transitions in Pd-Ag alloys

Delczeg-Czirjak, Erna K.; Delczeg, L.; Vitos, Levente; Eriksson, Olle

Ingår i Physical Review B. Condensed Matter and Materials Physics, 2015

• DOI för Monovacancy formation energies and Fermi surface topological transitions in Pd-Ag alloys

Alternative to the Kohn-Sham equations: The Pauli potential differential equation

Levamaki, H.; Nagy, A.; Kokko, K.; Vitos, Levente

Ingår i Physical Review A. Atomic, Molecular, and Optical Physics, 2015

• DOI för Alternative to the Kohn-Sham equations: The Pauli potential differential equation

Magnetic origin of the chemical balance in alloyed Fe-Cr stainless steels: First-principles and Ising model study

Airiskallio, E.; Nurmi, E.; Väyrynen, I. J.; Kokko, K. et al.

Ingår i Computational materials science, s. 135-140, 2014

• DOI för Magnetic origin of the chemical balance in alloyed Fe-Cr stainless steels: First-principles and Ising model study

Epitaxial strain and composition-dependent magnetic properties of MnxGa1-x alloys

Kim, Dongyoo; Hong, Jisang; Vitos, Levente

Ingår i Physical Review B. Condensed Matter and Materials Physics, s. 144413, 2014

• DOI för Epitaxial strain and composition-dependent magnetic properties of MnxGa1-x alloys

Atomic-Level Understanding of Interfaces in the Synthesis of Crystalline Oxides on Semiconductors: Sr- and Ba/Si(100)(2 x 3) Reconstructions

Kuzmin, Mikhail; Punkkinen, Marko P. J.; Laukkanen, Pekka; Lang, Jouko J. K. et al.

Ingår i The Journal of Physical Chemistry C, s. 1894-1902, 2014

• DOI för Atomic-Level Understanding of Interfaces in the Synthesis of Crystalline Oxides on Semiconductors: Sr- and Ba/Si(100)(2 x 3) Reconstructions

Cusp relation for the Pauli potential

Levamaki, H.; Nagy, A.; Kokko, K.; Vitos, Levente

Ingår i Physical Review A. Atomic, Molecular, and Optical Physics, 2014

• DOI för Cusp relation for the Pauli potential

Kinetic arrest induced antiferromagnetic order in hexagonal FeMnP0.75Si0.25 alloy

Li, Guijiang; Li, Wei; Schonecker, Stephan; Li, Xiaoqing et al.

Ingår i Applied Physics Letters, s. 262405, 2014

• DOI för Kinetic arrest induced antiferromagnetic order in hexagonal FeMnP0.75Si0.25 alloy

Influence of alloying elements Nb, Zr, Sn, and oxygen on structural stability and elastic properties of the Ti2448 alloy

Dai, J. H.; Song, Y.; Li, W.; Yang, R. et al.

Ingår i Physical Review B. Condensed Matter and Materials Physics, 2014

• DOI för Influence of alloying elements Nb, Zr, Sn, and oxygen on structural stability and elastic properties of the Ti2448 alloy

Origin of the magnetostructural coupling in FeMnP0.75Si0.25

Delczeg-Czirjak, Erna K.; Pereiro, Manuel; Bergqvist, L.; Kvashnin, Yaroslav O. et al.

Ingår i Physical Review B. Condensed Matter and Materials Physics, s. 214436, 2014

• DOI för Origin of the magnetostructural coupling in FeMnP0.75Si0.25
• Ladda ner fulltext (pdf) av Origin of the magnetostructural coupling in FeMnP0.75Si0.25

Generalized stacking fault energies of alloys

Li, Wei; Lu, Song; Hu, Qing-Miao; Kwon, Se Kyun et al.

Ingår i Journal of Physics, s. 265005, 2014

• DOI för Generalized stacking fault energies of alloys

Theory for plasticity of face-centered cubic metals

Jo, Minho; Koo, Yang Mo; Lee, Byeong-Joo; Johansson, Börje et al.

Ingår i Proceedings of the National Academy of Sciences of the United States of America, s. 6560-6565, 2014

• DOI för Theory for plasticity of face-centered cubic metals

Anomalous elastic hardening in Fe-Co alloys at high temperature

Zhang, Hualei; Li, Xiaoqing; Schonecker, Stephan; Jesperson, Henrik et al.

Ingår i Physical Review B. Condensed Matter and Materials Physics, s. 184107, 2014

• DOI för Anomalous elastic hardening in Fe-Co alloys at high temperature

Stabilization of the tetragonal distortion of Fe chi Co1-chi alloys by C impurities: A potential new permanent magnet

Delczeg-Czirjak, Erna K.; Edström, Alexander; Werwinski, Miroslaw; Rusz, Jan et al.

Ingår i Physical Review B. Condensed Matter and Materials Physics, s. 144403, 2014

• DOI för Stabilization of the tetragonal distortion of Fe chi Co1-chi alloys by C impurities: A potential new permanent magnet

Ab initio design of elastically isotropic TiZrNbMoVx high-entropy alloys

Tian, Fuyang; Varga, Lajos Karoly; Chen, Nanxian; Shen, Jiang et al.

Ingår i Journal of Alloys and Compounds, s. 19-25, 2014

• DOI för Ab initio design of elastically isotropic TiZrNbMoVx high-entropy alloys

Flexibility of the quasi-non-uniform exchange-correlation approximation

Levamaki, H.; Punkkinen, M. P. J.; Kokko, K.; Vitos, Levente

Ingår i Physical Review B. Condensed Matter and Materials Physics, s. 115107, 2014

• DOI för Flexibility of the quasi-non-uniform exchange-correlation approximation

Does Bi form clusters in GaAs1-xBix alloys?

Punkkinen, M. P. J.; Laukkanen, P.; Kuzmin, M.; Levamaki, H. et al.

Ingår i Semiconductor Science and Technology, s. 115007, 2014

• DOI för Does Bi form clusters in GaAs1-xBix alloys?

Anomalous ideal tensile strength of ferromagnetic Fe and Fe-rich alloys

Li, Xiaoqing; Schonecker, Stephan; Zhao, Jijun; Johansson, Börje et al.

Ingår i Physical Review B. Condensed Matter and Materials Physics, 2014

• DOI för Anomalous ideal tensile strength of ferromagnetic Fe and Fe-rich alloys

Influence of manganese on the bulk properties of Fe-Cr-Mn alloys: a first-principles study

Al-Zoubi, Noura; Li, Xiaoqing; Schonecker, Stephan; Johansson, Börje et al.

Ingår i Physica Scripta, s. 125702, 2014

• DOI för Influence of manganese on the bulk properties of Fe-Cr-Mn alloys: a first-principles study

Magnetic ordering and physical stability of X2Mn1+xSn1-x (X = Ru, Os, Co, Rh, Ni, Pd, Cu, and Ag) Heusler alloys from a first-principles study

Li, Chun-Mei; Hu, Qing-Miao; Yang, Rui; Johansson, Börje et al.

Ingår i Physical Review B. Condensed Matter and Materials Physics, 2013

• DOI för Magnetic ordering and physical stability of X2Mn1+xSn1-x (X = Ru, Os, Co, Rh, Ni, Pd, Cu, and Ag) Heusler alloys from a first-principles study

Elastic anomalies in Fe-Cr alloys

Zhang, Hualei; Wang, Guisheng; Punkkinen, Marko P. J.; Hertzman, Staffan et al.

Ingår i Journal of Physics, s. 195501, 2013

• DOI för Elastic anomalies in Fe-Cr alloys

The effect of long-range order on the elastic properties of Cu3Au

Wang, Gui-Sheng; Delczeg-Czirjak, Erna Krisztina; Hu, Qing-Miao; Kokko, Kalevi et al.

Ingår i Journal of Physics, 2013

• DOI för The effect of long-range order on the elastic properties of Cu3Au

Ab initio investigation of high-entropy alloys of 3d elements

Tian, Fuyang; Varga, Lajos Karoly; Chen, Nanxian; Delczeg, Lorand et al.

Ingår i Physical Review B. Condensed Matter and Materials Physics, 2013

• DOI för Ab initio investigation of high-entropy alloys of 3d elements

Ab initio study of the surface properties of austenitic stainless steel alloys

Pitkanen, H.; Alatalo, M.; Puisto, A.; Ropo, M. et al.

Ingår i Surface Science, s. 190-194, 2013

• DOI för Ab initio study of the surface properties of austenitic stainless steel alloys

Magnetic properties and temperature-dependent half-metallicity of Co2Mn(Ga(1-x)Z(x)) (Z = Si, Ge, Sn) from first-principles calculation

Luo, Hu-Bin; Hu, Qing-Miao; Li, Chun-Mei; Johansson, Börje et al.

Ingår i Journal of Physics, s. 156003, 2013

• DOI för Magnetic properties and temperature-dependent half-metallicity of Co2Mn(Ga(1-x)Z(x)) (Z = Si, Ge, Sn) from first-principles calculation

Ideal strength of random alloys from first principles

Li, Xiaoqing; Schonecker, Stephan; Zhao, Jijun; Johansson, Borje et al.

Ingår i Physical Review B. Condensed Matter and Materials Physics, s. 214203, 2013

• DOI för Ideal strength of random alloys from first principles

First-principles study of fcc-Ag/bcc-Fe interfaces

Lu, Song; Hu, Qing-Miao; Punkkinen, Marko P. J.; Johansson, Börje et al.

Ingår i Physical Review B. Condensed Matter and Materials Physics, s. 224104, 2013

• DOI för First-principles study of fcc-Ag/bcc-Fe interfaces
• Ladda ner fulltext (pdf) av First-principles study of fcc-Ag/bcc-Fe interfaces

Surface parameters of ferritic iron-rich Fe-Cr alloy

Schonecker, S.; Kwon, S. K.; Johansson, Börje; Vitos, Levente

Ingår i Journal of Physics, s. 305002, 2013

• DOI för Surface parameters of ferritic iron-rich Fe-Cr alloy

The effect of Al on the 475 degrees C embrittlement of Fe-Cr alloys

Li, Wei; Lu, Song; Hu, Qing-Miao; Mao, Huahai et al.

Ingår i Computational materials science, s. 101-106, 2013

• DOI för The effect of Al on the 475 degrees C embrittlement of Fe-Cr alloys

Structural stability of NiCoFeCrAlx high-entropy alloy from ab initio theory

Tian, Fuyang; Delczeg, Lorand; Chen, Nanxian; Varga, Lajos Karoly et al.

Ingår i Physical Review B. Condensed Matter and Materials Physics, 2013

• DOI för Structural stability of NiCoFeCrAlx high-entropy alloy from ab initio theory

Ab initio investigation of the elastic properties of Ni3Fe

Wang, Guisheng; Hu, Qing-Miao; Kokko, Kalevi; Johansson, Börje et al.

Ingår i Physical Review B. Condensed Matter and Materials Physics, s. 174205, 2013

• DOI för Ab initio investigation of the elastic properties of Ni3Fe

Large magneto-chemical-elastic coupling in highly magnetostrictive Fe-Ga alloys

Narsu, B.; Wang, Gui-Sheng; Johansson, Börje; Vitos, Levente

Ingår i Applied Physics Letters, s. 231903, 2013

• DOI för Large magneto-chemical-elastic coupling in highly magnetostrictive Fe-Ga alloys

Adhesion of the iron-chromium oxide interface from first-principles theory

Punkkinen, M. P. J.; Kokko, K.; Levamaki, H.; Ropo, M. et al.

Ingår i Journal of Physics, s. 495501, 2013

• DOI för Adhesion of the iron-chromium oxide interface from first-principles theory

Lattice parameters and relative stability of alpha '' phase in binary titanium alloys from first-principles calculations

Li, Chun-Xia; Luo, Hu-Bin; Hu, Qing-Miao; Yang, Rui et al.

Ingår i Solid State Communications, s. 70-75, 2013

• DOI för Lattice parameters and relative stability of alpha '' phase in binary titanium alloys from first-principles calculations

Formation and destabilization of Ga interstitials in GaAsN: Experiment and theory

Laukkanen, P.; Punkkinen, M. P. J.; Puustinen, J.; Levamaki, H. et al.

Ingår i Physical Review B. Condensed Matter and Materials Physics, s. 195205, 2012

• DOI för Formation and destabilization of Ga interstitials in GaAsN: Experiment and theory

Elastic anomalies and long/short-range ordering effects: A first-principles investigation of the AgcPd1-c solid solution

Hoffmann, Martin; Marmodoro, Alberto; Nurmi, Eero; Kokko, Kalevi et al.

Ingår i Physical Review B. Condensed Matter and Materials Physics, 2012

• DOI för Elastic anomalies and long/short-range ordering effects: A first-principles investigation of the AgcPd1-c solid solution

Determining the minimum grain size in severe plastic deformation process via first-principles calculations

Lu, Song; Hu, Qing-Miao; Delczeg-Czirjak, Erna Krisztina; Johansson, Börje et al.

Ingår i Acta Materialia, s. 4506-4513, 2012

• DOI för Determining the minimum grain size in severe plastic deformation process via first-principles calculations

Phase stability of Ni-2(Mn1-xFex)Ga: A first-principles study

Luo, Hu-Bin; Hu, Qing-Miao; Li, Chun-Mei; Yang, Rui et al.

Ingår i Physical Review B. Condensed Matter and Materials Physics, 2012

• DOI för Phase stability of Ni-2(Mn1-xFex)Ga: A first-principles study

Microscopic theory of magnetism in the magnetocaloric material Fe₂P_1-xT_x (T = B and Si)

Delczeg-Czirjak, E. K.; Bergqvist, L.; Eriksson, Olle; Gercsi, Z. et al.

Ingår i Physical Review B. Condensed Matter and Materials Physics, 2012

• DOI för Microscopic theory of magnetism in the magnetocaloric material Fe₂P_1-xT_x (T = B and Si)

Structure of ordered oxide on InAs(100) surface

Punkkinen, M. P. J.; Laukkanen, P.; Lang, J.; Kuzmin, M. et al.

Ingår i Surface Science, s. 1837-1841, 2012

• DOI för Structure of ordered oxide on InAs(100) surface

Interlayer potentials for fcc (111) planes of Pd-Ag random alloys

Tian, Fu-Yang; Chen, Nan-Xian; Delczeg, Lorand; Vitos, Levente

Ingår i Computational materials science, s. 20-27, 2012

• DOI för Interlayer potentials for fcc (111) planes of Pd-Ag random alloys

Elastic properties of vanadium-based alloys from first-principles theory

Li, Xiaoqing; Zhang, Hualei; Lu, Song; Li, Wei et al.

Ingår i Physical Review B. Condensed Matter and Materials Physics, 2012

• DOI för Elastic properties of vanadium-based alloys from first-principles theory

Magnetic exchange interactions in B-, Si-, and As-doped Fe2P from first-principles theory

Delczeg-Czirjak, E. K.; Gercsi, Z.; Bergqvist, L.; Eriksson, Olle et al.

Ingår i Physical Review B. Condensed Matter and Materials Physics, s. 224435, 2012

• DOI för Magnetic exchange interactions in B-, Si-, and As-doped Fe2P from first-principles theory

Stainless Steel Alloys from First-principles Theory

Vitos, Levente; Zhang, H. L.; Al-Zoubi, N.; Lu, S. et al.

Ingår i La Metallurgia Italiana, s. 19-27, 2012

On the icosahedral metal-phosphorus coordination in melliniite: a gift from the sky for materials chemistry

Kadas, Krisztina; Teles da Costa, Marcio; Vitos, Levente; Andersson, Yvonne et al.

Ingår i Journal of Materials Chemistry, s. 14741-14745, 2012

• DOI för On the icosahedral metal-phosphorus coordination in melliniite: a gift from the sky for materials chemistry

Ab initio description of monovacancies in paramagnetic austenitic Fe-Cr-Ni alloys

Delczeg, L.; Johansson, Börje; Vitos, Levente

Ingår i Physical Review B. Condensed Matter and Materials Physics, s. 174101, 2012

• DOI för Ab initio description of monovacancies in paramagnetic austenitic Fe-Cr-Ni alloys

Theoretical prediction of the elastic properties of body-centered cubic Fe-Ni-Mg alloys under extreme conditions

Kadas, Krisztina; Ahuja, Rajeev; Johansson, Börje; Eriksson, Olle et al.

Ingår i Philosophical Magazine, s. 888-898, 2012

• DOI för Theoretical prediction of the elastic properties of body-centered cubic Fe-Ni-Mg alloys under extreme conditions

Tetragonality of carbon-doped ferromagnetic iron alloys: A first-principles study

Al-Zoubi, N.; Skorodumova, Natalia V.; Medvedeva, A.; Andersson, J. et al.

Ingår i Physical Review B. Condensed Matter and Materials Physics, 2012

• DOI för Tetragonality of carbon-doped ferromagnetic iron alloys: A first-principles study

A novel potential: the interlayer potential for the fcc (111) plane family

Tian, Fu-Yang; Chen, Nan-Xian; Shen, Jiang; Vitos, Levente

Ingår i Journal of Physics, 2012

• DOI för A novel potential: the interlayer potential for the fcc (111) plane family

First-principles study of solid-solution hardening in steel alloys

Zhang, Hualei; Johansson, Börje; Ahuja, Rajeev; Vitos, Levente

Ingår i Computational materials science, s. 269-272, 2012

• DOI för First-principles study of solid-solution hardening in steel alloys

Elastic parameters of paramagnetic iron-based alloys from first-principles calculations

Zhang, Hualei; Punkkinen, Marko P. J.; Johansson, Börje; Vitos, Levente

Ingår i Physical Review B. Condensed Matter and Materials Physics, 2012

• DOI för Elastic parameters of paramagnetic iron-based alloys from first-principles calculations

Role of magnetic and atomic ordering in the martensitic transformation of Ni-Mn-In from a first-principles study

Li, Chun-Mei; Luo, Hu-Bin; Hu, Qing-Miao; Yang, Rui et al.

Ingår i Physical Review B. Condensed Matter and Materials Physics, s. 214205, 2012

• DOI för Role of magnetic and atomic ordering in the martensitic transformation of Ni-Mn-In from a first-principles study

Quasi-non-uniform gradient-level exchange-correlation approximation for metals and alloys

Levamaki, H.; Punkkinen, M. P. J.; Kokko, K.; Vitos, Levente

Ingår i Physical Review B. Condensed Matter and Materials Physics, s. 201104, 2012

• DOI för Quasi-non-uniform gradient-level exchange-correlation approximation for metals and alloys

One-particle spectral function and analytic continuation for many-body implementation in the exact muffin-tin orbitals method

Ostlin, A.; Chioncel, L.; Vitos, Levente

Ingår i Physical Review B. Condensed Matter and Materials Physics, s. 235107, 2012

• DOI för One-particle spectral function and analytic continuation for many-body implementation in the exact muffin-tin orbitals method

Composition dependent elastic modulus and phase stability of Ni2MnGa based ferromagnetic shape memory alloys

Hu, Qing-Miao; Luo, Hu-Bin; Li, Chun-Mei; Vitos, Levente et al.

Ingår i Science China Technological Sciences, s. 295-305, 2012

• DOI för Composition dependent elastic modulus and phase stability of Ni2MnGa based ferromagnetic shape memory alloys

Order–disorder induced magnetic structures of FeMnP_0.75Si_0.25

Hudl, Matthias; Nordblad, Per; Björkman, Torbjörn; Eriksson, Olle et al.

Ingår i Physical Review B. Condensed Matter and Materials Physics, 2011

• DOI för Order–disorder induced magnetic structures of FeMnP_0.75Si_0.25

Compressive Surface Stress in Magnetic Transition Metals

Punkkinen, M. P. J.; Kwon, S. K.; Kollar, J.; Johansson, Börje et al.

Ingår i Physical Review Letters, 2011

• DOI för Compressive Surface Stress in Magnetic Transition Metals

Thermo-physical properties of body-centered cubic iron-magnesium alloys under extreme conditions

Kádas, Krisztina; Ahuja, Rajeev; Johansson, Börje; Eriksson, Olle et al.

Ingår i Solid State Communications, s. 203-207, 2011

• DOI för Thermo-physical properties of body-centered cubic iron-magnesium alloys under extreme conditions
• Ladda ner fulltext (pdf) av Thermo-physical properties of body-centered cubic iron-magnesium alloys under extreme conditions

Density-functional study of bcc Pu-U, Pu-Np, Pu-Am, and Pu-Cm alloys

Landa, A.; Söderlind, P.; Turchi, P. E. A.; Vitos, Levente et al.

Ingår i Journal of Nuclear Materials, s. 61-66, 2011

• DOI för Density-functional study of bcc Pu-U, Pu-Np, Pu-Am, and Pu-Cm alloys

Density functional study of vacancies and surfaces in metals

Delczeg, L.; Delczeg-Czirjak, E. K.; Johansson, Börje; Vitos, Levente

Ingår i Journal of Physics, 2011

• DOI för Density functional study of vacancies and surfaces in metals

Surface core-level shifts on Ge(111)c(2 x 8): experiment and theory

Kuzmin, M.; Punkkinen, M. J. P.; Laukkanen, P.; Lang, J. J. K. et al.

Ingår i Physical Review B. Condensed Matter and Materials Physics, s. 245319, 2011

• DOI för Surface core-level shifts on Ge(111)c(2 x 8): experiment and theory

First-principles atomistic study of surfaces of Fe-rich Fe-Cr

Ropo, M; Kokko, K; Airiskallio, E; Punkkinen, M P J et al.

Ingår i Journal of Physics, s. 265004, 2011

• DOI för First-principles atomistic study of surfaces of Fe-rich Fe-Cr

Oxidized In-containing III-V(100) surfaces: Formation of crystalline oxide films and semiconductor-oxide interfaces

Punkkinen, M. P. J.; Laukkanen, P.; Lång, J.; Kuzmin, M. et al.

Ingår i Physical Review B. Condensed Matter and Materials Physics, s. 195329, 2011

• DOI för Oxidized In-containing III-V(100) surfaces: Formation of crystalline oxide films and semiconductor-oxide interfaces

Structural and elastic properties of Ni2+xMn1-xGa alloys

Ghosh, Subhradip; Vitos, Levente; Sanyal, Biplab

Ingår i Physica. B, Condensed matter, s. 2240-2244, 2011

• DOI för Structural and elastic properties of Ni2+xMn1-xGa alloys

Elastic properties of fcc Fe-Mn-X (X = Al, Si) alloys studied by theory and experiment

Gebhardt, Thomas; Music, Denis; Kossmann, Daniel; Ekholm, Marcus et al.

Ingår i Acta Materialia, s. 3145-3155, 2011

• DOI för Elastic properties of fcc Fe-Mn-X (X = Al, Si) alloys studied by theory and experiment

Tin-stabilized (1 x 2) and (1 x 4) reconstructions on GaAs(100) and InAs(100) studied by scanning tunneling microscopy, photoelectron spectroscopy, and ab initio calculations

Lång, J. J. K.; Laukkanen, P.; Punkkinen, M. P. J.; Ahola-Tuomi, M. et al.

Ingår i Surface Science, s. 883-888, 2011

• DOI för Tin-stabilized (1 x 2) and (1 x 4) reconstructions on GaAs(100) and InAs(100) studied by scanning tunneling microscopy, photoelectron spectroscopy, and ab initio calculations

Absence of half-metallicity in defect-free digital magnetic heterostructures delta-doped with Cr and Mn

Beiuseanu, F.; Horea, C.; Macocian, E. -V; Jurcut, T. et al.

Ingår i Physical Review B. Condensed Matter and Materials Physics, s. 125107, 2011

• DOI för Absence of half-metallicity in defect-free digital magnetic heterostructures delta-doped with Cr and Mn

Theoretical investigation of the effects of composition and atomic disordering on the properties of Ni2Mn(Al1-xGax) alloy

Luo, Hu-Bin; Li, C. M.; Hu, Q. M.; Yang, R. et al.

Ingår i Acta Materialia, s. 971-980, 2011

• DOI för Theoretical investigation of the effects of composition and atomic disordering on the properties of Ni2Mn(Al1-xGax) alloy

First-principles investigations of the five-layer modulated martensitic structure in Ni(2)Mn(Al(x)Ga(1-x)) alloys

Luo, Hu-Bin; Li, C. M.; Hu, Q. M.; Kulkova, S. E. et al.

Ingår i Acta Materialia, s. 5938-5945, 2011

• DOI för First-principles investigations of the five-layer modulated martensitic structure in Ni(2)Mn(Al(x)Ga(1-x)) alloys

Interplay between temperature and composition effects on the martensitic transformation in Ni(2+x)Mn(1-x)Ga alloys

Li, Chun-Mei; Hu, Qing-Miao; Yang, Rui; Johansson, Börje et al.

Ingår i Applied Physics Letters, s. 261903, 2011

• DOI för Interplay between temperature and composition effects on the martensitic transformation in Ni(2+x)Mn(1-x)Ga alloys

First-principles calculation of the structural stability of 6d transition metals

Östlin, A.; Vitos, Levente

Ingår i Physical Review B. Condensed Matter and Materials Physics, s. 113104, 2011

• DOI för First-principles calculation of the structural stability of 6d transition metals

Effect of long-range order on elastic properties of Pd(0.5)Ag(0.5) alloy from first principles

Delczeg-Czirjak, E. K.; Nurmi, E.; Kokko, K.; Vitos, Levente

Ingår i Physical Review B. Condensed Matter and Materials Physics, 2011

• DOI för Effect of long-range order on elastic properties of Pd(0.5)Ag(0.5) alloy from first principles

Composition and orientation dependence of the interfacial energy in Fe-Cr stainless steel alloys

Lu, Song; Hu, Qing-Miao; Johansson, Börje; Vitos, Levente

Ingår i Physica status solidi. B, Basic research, s. 2087-2090, 2011

• DOI för Composition and orientation dependence of the interfacial energy in Fe-Cr stainless steel alloys

Alloying effects on the elastic parameters of ferromagnetic and paramagnetic Fe from first-principles theory

Zhang, H. L.; Al-Zoubi, N.; Johansson, Börje; Vitos, Levente

Ingår i Journal of Applied Physics, 2011

• DOI för Alloying effects on the elastic parameters of ferromagnetic and paramagnetic Fe from first-principles theory

Strongly enhanced magnetic moments in ferromagnetic FeMnP_0.5Si_0.5

Hudl, Matthias; Häggström, Lennart; Delczeg-Czirjak, Erna-Krisztina; Höglin, Viktor et al.

Ingår i Applied Physics Letters, s. 152502, 2011

• DOI för Strongly enhanced magnetic moments in ferromagnetic FeMnP_0.5Si_0.5

Density-functional study of paramagnetic iron

Zhang, Hualei; Johansson, Börje; Vitos, Levente

Ingår i Physical Review B. Condensed Matter and Materials Physics, s. 140411, 2011

• DOI för Density-functional study of paramagnetic iron

Dimer-T(3) reconstruction of the Sm/Si(100)(2 x 3) surface studied by high-resolution photoelectron spectroscopy and density functional theory calculations

Kuzmin, M.; Punkkinen, M. J. P.; Laukkanen, P.; Lang, J. J. K. et al.

Ingår i Physical Review B. Condensed Matter and Materials Physics, s. 245322, 2011

• DOI för Dimer-T(3) reconstruction of the Sm/Si(100)(2 x 3) surface studied by high-resolution photoelectron spectroscopy and density functional theory calculations

Site preference and elastic properties of Fe-, Co-, and Cu- doped Ni(2)MnGa shape memory alloys from first principles

Li, Chun-Mei; Luo, Hu-Bin; Hu, Qing-Miao; Yang, Rui et al.

Ingår i Physical Review B. Condensed Matter and Materials Physics, 2011

• DOI för Site preference and elastic properties of Fe-, Co-, and Cu- doped Ni(2)MnGa shape memory alloys from first principles

The Bain path of paramagnetic Fe-Cr based alloys

Al-Zoubi, N.; Johansson, Börje; Nilson, G.; Vitos, Levente

Ingår i Journal of Applied Physics, 2011

• DOI för The Bain path of paramagnetic Fe-Cr based alloys

Influence of magnesium on hydrogenated ScAl(1-x)Mg(x) alloys: A theoretical study

Al-Zoubi, N.; Punkkinen, M. P. J.; Johansson, Börje; Vitos, Levente

Ingår i Computational materials science, s. 2848-2853, 2011

• DOI för Influence of magnesium on hydrogenated ScAl(1-x)Mg(x) alloys: A theoretical study

Stacking fault energies of Mn, Co and Nb alloyed austenitic stainless steels

Lu, Song; Hu, Qing-Miao; Johansson, Börje; Vitos, Levente

Ingår i Acta Materialia, s. 5728-5734, 2011

• DOI för Stacking fault energies of Mn, Co and Nb alloyed austenitic stainless steels

Initial Oxidation of Fe-Al and Fe-Cr-Al Alloys: Cr as an Alumina Booster

Heinonen, M. H.; Kokko, K.; Punkkinen, M. P. J.; Nurmi, E. et al.

Ingår i Oxidation of Metals, s. 331-346, 2011

• DOI för Initial Oxidation of Fe-Al and Fe-Cr-Al Alloys: Cr as an Alumina Booster

Surface properties of 3d transition metals

Punkkinen, M. P. J.; Hu, Q. -M; Kwon, S. K.; Johansson, Börje et al.

Ingår i Philosophical Magazine, s. 3627-3640, 2011

• DOI för Surface properties of 3d transition metals

Alloying-driven phase stability in group-VB transition metals under compression

Landa, A.; Soederlind, P.; Velikokhatnyi, O. I.; Naumov, I. I. et al.

Ingår i Physical Review B. Condensed Matter and Materials Physics, 2010

• DOI för Alloying-driven phase stability in group-VB transition metals under compression

Anomalous temperature dependence of elastic constant c₄₄ in V, Nb, Ta, Pd, and Pt

Huang, Lunmei; Ramzan, Muhammad; Vitos, Levente; Johansson, Börje et al.

Ingår i Journal of Physics and Chemistry of Solids, s. 1065-1068, 2010

• DOI för Anomalous temperature dependence of elastic constant c₄₄ in V, Nb, Ta, Pd, and Pt

First-principles study of the elastic properties of In-Tl random alloys

Li, Chun-Mei; Hu, Qing-Miao; Yang, Rui; Johansson, Börje et al.

Ingår i Physical Review B. Condensed Matter and Materials Physics, 2010

• DOI för First-principles study of the elastic properties of In-Tl random alloys

Atomic structure of Yb/Si(100)(2X6): Interrelation between the silicon dimer arrangement and Si 2p photoemission line shape

Kuzmin, M.; Punkkinen, M. P. J.; Laukkanen, P.; Perälä, R. E. et al.

Ingår i Physical Review B. Condensed Matter and Materials Physics, s. 113302, 2010

• DOI för Atomic structure of Yb/Si(100)(2X6): Interrelation between the silicon dimer arrangement and Si 2p photoemission line shape

Static equation of state of bcc iron

Zhang, H.L.; Lu, S.; Punkkinen, M. P. J.; Hu, Q. -M et al.

Ingår i Physical Review B. Condensed Matter and Materials Physics, s. 132409, 2010

• DOI för Static equation of state of bcc iron

Theoretical elastic moduli of ferromagnetic bcc Fe alloys

Zhang, Hualei; Punkkinen, Marko P. J.; Johansson, Börje; Vitos, Levente

Ingår i Journal of Physics, s. 275402, 2010

• DOI för Theoretical elastic moduli of ferromagnetic bcc Fe alloys

Magnetoelastic effects in Ni2Mn1+xGa1-x alloys from first-principles calculations

Hu, Qing-Miao; Li, Chun-Mei; Kulkova, Svetlana E.; Yang, Rui et al.

Ingår i Physical Review B. Condensed Matter and Materials Physics, 2010

• DOI för Magnetoelastic effects in Ni2Mn1+xGa1-x alloys from first-principles calculations

Completeness of the exact muffin-tin orbitals: Application to hydrogenated alloys

Al-Zoubi, N I; Punkkinen, M P J; Johansson, Börje; Vitos, Levente

Ingår i Physical Review B. Condensed Matter and Materials Physics, 2010

• DOI för Completeness of the exact muffin-tin orbitals: Application to hydrogenated alloys

Bismuth-stabilized c(2X6) reconstruction on a InSb(100) substrate: Violation of the electron counting model

Laukkanen, P; Punkkinen, M P J; Rasanen, N; Ahola-Tuomi, M et al.

Ingår i Physical Review B. Condensed Matter and Materials Physics, 2010

• DOI för Bismuth-stabilized c(2X6) reconstruction on a InSb(100) substrate: Violation of the electron counting model

Third element effect in the surface zone of Fe-Cr-Al alloys

Airiskallio, E; Nurmi, E; Heinonen, M H; Vayrynen, I J et al.

Ingår i Physical Review B. Condensed Matter and Materials Physics, 2010

• DOI för Third element effect in the surface zone of Fe-Cr-Al alloys

First-principles investigation of the composition dependent properties of Ni2+xMn1-xGa shape-memory alloys

Li, Chun-Mei; Luo, Hu-Bin; Hu, Qing-Miao; Yang, Rui et al.

Ingår i Physical Review B. Condensed Matter and Materials Physics, 2010

• DOI för First-principles investigation of the composition dependent properties of Ni2+xMn1-xGa shape-memory alloys

Core-level shifts of the c(8 x 2)-reconstructed InAs(100) and InSb(100) surfaces

Laukkanen, P.; Punkkinen, M. P. J.; Ahola-Tuomi, M.; Lang, J. et al.

Ingår i Journal of Electron Spectroscopy and Related Phenomena, s. 52-57, 2010

• DOI för Core-level shifts of the c(8 x 2)-reconstructed InAs(100) and InSb(100) surfaces

Single-crystal elastic constants of ferromagnetic bcc Fe-based random alloys from first-principles theory

Zhang, Hualei; Punkkinen, M. P. J.; Johansson, Börje; Hertzman, Staffan et al.

Ingår i Physical Review B. Condensed Matter and Materials Physics, s. 184105, 2010

• DOI för Single-crystal elastic constants of ferromagnetic bcc Fe-based random alloys from first-principles theory

Ab initio and scanning tunneling microscopy study of an indium-terminated GaAs(100) surface: An indium-induced surface reconstruction change in the c(8x2) structure

Lång, J. J. K.; Punkkinen, M. P. J.; Laukkanen, P.; Kuzmin, M. et al.

Ingår i Physical Review B. Condensed Matter and Materials Physics, s. 245305, 2010

• DOI för Ab initio and scanning tunneling microscopy study of an indium-terminated GaAs(100) surface: An indium-induced surface reconstruction change in the c(8x2) structure

High temperature oxidation of Fe-Al and Fe-Cr-Al alloys: The role of Cr as a chemically active element

Airiskallio, E.; Nurmi, E.; Heinonen, M. H.; Väyrynen, I. J. et al.

Ingår i Corrosion Science, s. 3394-3404, 2010

• DOI för High temperature oxidation of Fe-Al and Fe-Cr-Al alloys: The role of Cr as a chemically active element

Ab initio study of structural and magnetic properties of Si-doped Fe2P

Delczeg-Czirjak, E. K.; Delczeg, L.; Punkkinen, M. P. J.; Johansson, Börje et al.

Ingår i Physical Review B. Condensed Matter and Materials Physics, 2010

• DOI för Ab initio study of structural and magnetic properties of Si-doped Fe2P

First-principles determination of the α-α' interfacial energy in Fe-Cr alloys

Lu, Song; Hu, Qing-Miao; Yang, Rui; Johansson, Börje et al.

Ingår i Physical Review B. Condensed Matter and Materials Physics, s. 195103, 2010

• DOI för First-principles determination of the α-α' interfacial energy in Fe-Cr alloys

A new material for hydrogen storage; ScAl_0.8Mg_0.2

Sahlberg, Martin; Beran, Premysl; Kollin Nielsen, Thomas; Cerenius, Yngve et al.

Ingår i Journal of Solid State Chemistry, s. 3113-3117, 2009

• DOI för A new material for hydrogen storage; ScAl_0.8Mg_0.2

Elastic constants and anisotropy in FeNi alloys at high pressures from first-principles calculations

Asker, C; Vitos, Levente; Abrikosov, I. A.

Ingår i Physical Review B. Condensed Matter and Materials Physics, s. 214112, 2009

• DOI för Elastic constants and anisotropy in FeNi alloys at high pressures from first-principles calculations

Stability in bcc Transition Metals: Madelung and Band-Energy Effects due to Alloying

Landa, A; Soderlind, P; Ruban, V; Peil, E et al.

Ingår i Physical Review Letters, s. 235501, 2009

• DOI för Stability in bcc Transition Metals: Madelung and Band-Energy Effects due to Alloying

Assessing common density functional approximations for the ab initio description of monovacancies in metals

Delczeg, L; Delczeg-Czirjak, K; Johansson, Börje; Vitos, Levente

Ingår i Physical Review B. Condensed Matter and Materials Physics, s. 205121, 2009

• DOI för Assessing common density functional approximations for the ab initio description of monovacancies in metals

Tuning the surface chemistry of Fe-Cr by V doping

Airiskallio, E; Nurmi, E; Vayrynen, J; Kokko, K et al.

Ingår i Physical Review B. Condensed Matter and Materials Physics, s. 153403, 2009

• DOI för Tuning the surface chemistry of Fe-Cr by V doping

Rare earth elements in alpha-Ti: A first-principles investigation

Lu, Song; Hu, Qing-Miao; Yang, Rui; Johansson, Börje et al.

Ingår i Computational materials science, s. 1187-1191, 2009

• DOI för Rare earth elements in alpha-Ti: A first-principles investigation

Stability of body-centered cubic iron-magnesium alloys in the Earth's inner core

Kádas, Krisztina; Vitos, Levente; Johansson, Börje; Ahuja, Rajeev

Ingår i Proceedings of the National Academy of Sciences of the United States of America, s. 15560-15562, 2009

• DOI för Stability of body-centered cubic iron-magnesium alloys in the Earth's inner core

Core-level shifts of InP(100)(2 x 4) surface: Theory and experiment

Punkkinen, M. P. J.; Laukkanen, P; Ahola-Tuomi, M; Pakarinen, J et al.

Ingår i Surface Science, s. 2664-2668, 2009

• DOI för Core-level shifts of InP(100)(2 x 4) surface: Theory and experiment

Ab initio calculations of elastic properties of bcc Fe-Mg and Fe-Cr random alloys

Zhang, Hualei; Johansson, Börje; Vitos, Levente

Ingår i Physical Review B. Condensed Matter and Materials Physics, s. 224201, 2009

• DOI för Ab initio calculations of elastic properties of bcc Fe-Mg and Fe-Cr random alloys

Ab initio calculations of elastic properties of Ru1-xNixAl superalloys

Bleskov, I. D.; Smirnova, A; Vekilov, Kh; Korzhavyi, A et al.

Ingår i Applied Physics Letters, s. 161901, 2009

• DOI för Ab initio calculations of elastic properties of Ru1-xNixAl superalloys

Magnetism-driven anomalous surface alloying between Cu and Cr

Kádas, Krisztina; Lindquist, M; Eriksson, Olle; Johansson, Börje et al.

Ingår i Applied Physics Letters, s. 172507, 2009

• DOI för Magnetism-driven anomalous surface alloying between Cu and Cr

Ab initio study of the elastic anomalies in Pd-Ag alloys

Delczeg-Czirjak, E. K.; Delczeg, L; Ropo, M; Kokko, K et al.

Ingår i Physical Review B. Condensed Matter and Materials Physics, 2009

• DOI för Ab initio study of the elastic anomalies in Pd-Ag alloys

Surface relaxation and stress for 5d transition metals

Zolyomi, V; Vitos, Levente; Kwon, S. K.; Kollar, J

Ingår i Journal of Physics, 2009

• DOI för Surface relaxation and stress for 5d transition metals

Site occupancy, magnetic moments, and elastic constants of off-stoichiometric Ni2MnGa from first-principles calculations

Hu, Qing-Miao; Li, Chun-Mei; Yang, Rui; Kulkova, E et al.

Ingår i Physical Review B. Condensed Matter and Materials Physics, s. 144112, 2009

• DOI för Site occupancy, magnetic moments, and elastic constants of off-stoichiometric Ni2MnGa from first-principles calculations

Stability and structure of rare-earth metal and Ba-induced reconstructions on a Si(100) surface

Punkkinen, M. P. J.; Kuzmin, M.; Laukkanen, P.; Perala, R. E. et al.

Ingår i Physical Review B. Condensed Matter and Materials Physics, s. 235307, 2009

• DOI för Stability and structure of rare-earth metal and Ba-induced reconstructions on a Si(100) surface

Large magnetoelastic effects in paramagnetic stainless steels from first principles

Vitos, Levente; Johansson, Börje

Ingår i Physical Review B. Condensed Matter and Materials Physics, 2009

• DOI för Large magnetoelastic effects in paramagnetic stainless steels from first principles

Ab initio study of the phase stability in paramagnetic duplex steel alloys

Pitkanen, H.; Alatalo, M.; Puisto, A.; Ropo, M. et al.

Ingår i Physical Review B. Condensed Matter and Materials Physics, 2009

• DOI för Ab initio study of the phase stability in paramagnetic duplex steel alloys

Melting of Na at high pressure from ab initio calculations

Koči, Love; Ahuja, Rajeev; Vitos, Levente; Pinsook, U.

Ingår i Physical Review B. Condensed Matter and Materials Physics, s. 132101, 2008

• DOI för Melting of Na at high pressure from ab initio calculations

Phase stability and elastic modulus of Ti alloys containing Nb, Zr, and/or Sn from first-principles calculations

Hu, Qing-Miao; Li, Shu-Jun; Hao, Yu-Lin; Yang, Rui et al.

Ingår i Applied Physics Letters, s. 121902, 2008

• DOI för Phase stability and elastic modulus of Ti alloys containing Nb, Zr, and/or Sn from first-principles calculations

On the surface relaxation of transition metals

Zolyomi, V.; Kollar, J.; Vitos, Levente

Ingår i Philosophical Magazine, s. 2709-2714, 2008

• DOI för On the surface relaxation of transition metals

An ab initio study of S-substituted iron-nickel-silicon alloy at the Earth's inner core pressure

Mattesini, M; Buforn, E; Udias, A; Vitos, Levente et al.

Ingår i High Pressure Research, s. 437-441, 2008

• DOI för An ab initio study of S-substituted iron-nickel-silicon alloy at the Earth's inner core pressure

Theoretical evidence of a superconducting transition in doped silicon and germanium driven by a variation of chemical composition

Kádas, Krisztina; Vitos, Levente; Ahuja, Rajeev

Ingår i Applied Physics Letters, 2008

• DOI för Theoretical evidence of a superconducting transition in doped silicon and germanium driven by a variation of chemical composition

Exceptional surface stability in late transition metal alloys driven by lattice strain

Vitos, Levente; Ropo, M.; Kokko, K.; Punkkinen, M. P. J. et al.

Ingår i Physical Review B. Condensed Matter and Materials Physics, s. 121401, 2008

• DOI för Exceptional surface stability in late transition metal alloys driven by lattice strain

Anomalous bismuth-stabilized (2x1) reconstructions on GaAs(100) and InP(100) surfaces

Laukkanen, P.; Punkkinen, M. P. J.; Komsa, H. -P.; Ahola-Tuomi, M. et al.

Ingår i Physical Review Letters, 2008

• DOI för Anomalous bismuth-stabilized (2x1) reconstructions on GaAs(100) and InP(100) surfaces

Hardness and elastic properties of covalent/ionic solid solutions from first-principles theory

Hu, Qing-Miao; Kádas, Krisztina; Hogmark, Sture; Yang, Rui et al.

Ingår i Journal of Applied Physics, 2008

• DOI för Hardness and elastic properties of covalent/ionic solid solutions from first-principles theory

Stacking fault energy and magnetism in austenitic stainless steels

Vitos, Levente; Korzhavyi, P. A.; Nilsson, J-O; Johansson, Börje

Ingår i Physica Scripta, 2008

• DOI för Stacking fault energy and magnetism in austenitic stainless steels

Assessing the Perdew-Burke-Ernzerhof exchange-correlation density functional revised for metallic bulk and surface systems

Ropo, M.; Kokko, K.; Vitos, Levente

Ingår i Physical Review B. Condensed Matter and Materials Physics, s. 195445, 2008

• DOI för Assessing the Perdew-Burke-Ernzerhof exchange-correlation density functional revised for metallic bulk and surface systems

Calculation of surface core-level shifts within complete screening: Problems with pseudohydrogenated slabs

Punkkinen, M. P. J.; Kokko, K.; Vitos, Levente; Laukkanen, P. et al.

Ingår i Physical Review B. Condensed Matter and Materials Physics, s. 245302, 2008

• DOI för Calculation of surface core-level shifts within complete screening: Problems with pseudohydrogenated slabs

Elastic properties of iron-rich hcp Fe-Mg alloys up to Earth's core pressures

Kádas, Krisztina; Vitos, Levente; Ahuja, Rajeev

Ingår i Earth and Planetary Science Letters, s. 221-225, 2008

• DOI för Elastic properties of iron-rich hcp Fe-Mg alloys up to Earth's core pressures

Bismuth-stabilized (2x1) and (2x4) reconstructions on GaAs(100) surfaces: Combined first-principles, photoemission, and scanning tunneling microscopy study

Punkkinen, M. P. J.; Laukkanen, P.; Komsa, H. -P; Ahola-Tuomi, M. et al.

Ingår i Physical Review B. Condensed Matter and Materials Physics, s. 195304, 2008

• DOI för Bismuth-stabilized (2x1) and (2x4) reconstructions on GaAs(100) surfaces: Combined first-principles, photoemission, and scanning tunneling microscopy study

Anomalous surface relaxation in hcp transition metals

Zolyomi, V.; Kollar, J.; Vitos, Levente

Ingår i Physical Review B. Condensed Matter and Materials Physics, s. 195414, 2008

• DOI för Anomalous surface relaxation in hcp transition metals

Ab initio calculations of the elastic properties of ferropericlase Mg(1-x)Fe(x)O (x<=0.25)

Koči, Love; Vitos, Levente; Ahuja, Rajeev

Ingår i Physics of the Earth and Planetary Interiors, s. 177-185, 2007

• DOI för Ab initio calculations of the elastic properties of ferropericlase Mg(1-x)Fe(x)O (x<=0.25)

Effect of Zr on the properties of (TiZr)Ni alloys from first-principles calculations

Hu, Q. M.; Yang, R.; Lu, J. M.; Wang, L. et al.

Ingår i Physical Review B. Condensed Matter and Materials Physics, s. 224201, 2007

• DOI för Effect of Zr on the properties of (TiZr)Ni alloys from first-principles calculations

Surface core-level shift of Pd at the AgcPd1-c(111) surface: Nonlinear subsurface effects

Kokko, K.; Ropo, M.; Punkkinen, M. P. J.; Laukkanen, P. et al.

Ingår i Surface Science, s. 5419-5423, 2007

• DOI för Surface core-level shift of Pd at the AgcPd1-c(111) surface: Nonlinear subsurface effects

Elastic properties of Fe-Mn random alloys studied by ab initio calculations

Music, Denis; Takahashi, Tetsuya; Vitos, Levente; Asker, Christian et al.

Ingår i Applied Physics Letters, s. 191904, 2007

• DOI för Elastic properties of Fe-Mn random alloys studied by ab initio calculations

Surface core-level shifts of GaAs(100)(2x4) from first principles

Punkkinen, M. P. J.; Laukkanen, P.; Kokko, K.; Ropo, M. et al.

Ingår i Physical Review B. Condensed Matter and Materials Physics, s. 115334, 2007

• DOI för Surface core-level shifts of GaAs(100)(2x4) from first principles

Body-centered cubic iron-nickel alloy in Earth's core

Dubrovinsky, L.; Dubrovinskaia, N.; Narygina, O.; Kantor, I. et al.

Ingår i Science, s. 1880-1883, 2007

• DOI för Body-centered cubic iron-nickel alloy in Earth's core

Energy dependence of exact muffin-tin-orbital structure constants

Kissavos, A. E.; Vitos, Levente; Abrikosov, I. A.

Ingår i Physical Review B. Condensed Matter and Materials Physics, s. 115117, 2007

• DOI för Energy dependence of exact muffin-tin-orbital structure constants

Predicting hardness of covalent/ionic solid solution from first-principles theory

Hu, Qing-Miao; Kádas, Krisztina; Hogmark, Sture; Yang, R. et al.

Ingår i Applied Physics Letters, s. 121918, 2007

• DOI för Predicting hardness of covalent/ionic solid solution from first-principles theory

Theoretical evidence of the compositional threshold behavior of FeCr surfaces

Ropo, M.; Kokko, K.; Punkkinen, M.P.J.; Hogmark, Sture et al.

Ingår i Physical Review B. Condensed Matter and Materials Physics, 2007

• DOI för Theoretical evidence of the compositional threshold behavior of FeCr surfaces

Temperature dependent elastic properties of alpha-beryllium from first principles

Kádas, Krisztina; Vitos, Levente; Ahuja, Rajeev; Johansson, Borje et al.

Ingår i Physical Review B. Condensed Matter and Materials Physics, s. 235109, 2007

• DOI för Temperature dependent elastic properties of alpha-beryllium from first principles

Structural stability of beta-beryllium

Kádas, Krisztina; Vitos, Levente; Johansson, Börje; Kollár, J.

Ingår i Physical Review B. Condensed Matter and Materials Physics, 2007

• DOI för Structural stability of beta-beryllium

An atomistic approach to the initiation mechanism of galling

Vitos, Levente; Larsson, Karin; Johansson, Börje; Hanson, Magnus et al.

Ingår i Computational materials science, s. 193-197, 2006

• DOI för An atomistic approach to the initiation mechanism of galling

Total energy calculations for systems with magnetic and chemical disorder

Kissavos, A. E.; Simak, S. I.; Olsson, Pär; Vitos, Levente et al.

Ingår i Computational materials science, s. 1-5, 2006

• DOI för Total energy calculations for systems with magnetic and chemical disorder

Alloying effects on the stacking fault energy in austenitic stainless steels from first-principles theory

Vitos, Levente; Nilsson, J-O; Johansson, Börje

Ingår i Acta Materialia, s. 3821-3826, 2006

• DOI för Alloying effects on the stacking fault energy in austenitic stainless steels from first-principles theory

Surface relaxation and surface stress of $4d$ transition metals

Kádas, Krisztina; Nabi, Z.; Kwon, S. K.; Vitos, Levente et al.

Ingår i Surface Science, s. 395-402, 2006

Thermaelastic properties of ramdom alloys from first-principles theory

Huang, L. M.; Vitos, Levente; Kwon, S. K.; Johansson, Börje et al.

Ingår i Phys. Rev. B, s. 104203, 2006

Thermo-elastic properties of random alloys from first-principles theory

Huang, L; Vitos, Levente; Kwon, S K; Johansson, Börje et al.

Ingår i Phys. Rev. B, s. 104203, 2006

The chemical potential in surface segregation calculations: AgPd alloys

Ropo, M.; Kokko, K.; Vitos, Levente; Kollar, J. et al.

Ingår i Surface Science, s. 904-913, 2006

Ab initio calculations of elastic constants of the bcc V–Nb system at high pressures

Landa, A; Klepeis, J; Söderlind, P; Naumov, I et al.

Ingår i Journal of Physics and Chemistry of Solids, s. 2056-2064, 2006

Fermi surface nesting and pre-martensitic softening in V and Nb at high pressures

Landa, A; Klepeis, J; Söderlind, P; Naumov, I et al.

Ingår i J. Phys.: Condens. Matter, s. 5079-5085, 2006

Phase transformations between garnet and perovskite phases in the Earth's mantle: A theoretical study

Vitos, Levente; Magyari-Kope, B; Ahuja, Rajeev; Kollar, J et al.

Ingår i Physics of the Earth and Planetary Interiors, s. 108-116, 2006

Evidence of large magnetostructural effects in austenitic stainless steels

Vitos, Levente; Korzhavyi, P A; Johansson, Börje

Ingår i Phys. Rev. Lett., s. 117210, 2006

Magnetism of (FeCo)Si alloys: Extreme sensitivity on crystal structure

Punkkinen, M. P. J.; Kokko, K.; Ropo, M.; Väyrynen, I. J. et al.

Ingår i Physical Review B, 2006

Surface Energy and Stress Release by Layer Relaxation

Kwon, S. K.; Nabi, Z.; Kádas, Krisztina; Vitos, Levente et al.

Ingår i Physical Review B, s. 235423, 2005

Segregation at the PdAg(111) surface: Electronic structure calculations

Ropo, M.; Kokko, K.; Vitos, Levente; Kollar, J.

Ingår i Physical Review B, 2005

Ab initio calculation of the elastic properties of Al_{1-x}Li_x (x\le 0.20) random alloys

Taga, A.; Vitos, Levente; Johansson, Börje; Grimvall, G.

Ingår i Physical Review B, 2005

Fully relativistic implementation of the Exact MT-orbitals method

Pourovskii, L. V.; Ruban, A. V.; Vitos, Levente; Ebert, H. et al.

Ingår i Physical Review B, 2005

Beating the miscibility barrier between iron and magnesium by high-pressure alloying

Dubrovinskaia, N.; Dubrovinsky, L.; Kantor, I.; Crichton, W. A. et al.

Ingår i Physical Review Letters, s. 245502, 2005

Ab initio calculation of elastic properties of solid He under pressure

Nabi, Z.; Vitos, Levente; Johansson, Börje; Ahuja, Rajeev

Ingår i Physical Review B, s. 172102, 2005

First-principles phase diagram of the Ce-Th system

Landa, A.; Soderlind, P.; Ruban, A.; Vitos, Levente et al.

Ingår i Phys. Rev. B, s. 224210, 2004

Austenitic stainless steel from quantum mechanical calculations

Vitos, Levente; Korzhavyi, P. A.; Johansson, Börje

Ingår i Adv. Eng. Mat., s. 228, 2004

Oxidation of plutonium dioxide

Korzhavyi, P. A.; Vitos, Levente; Andersson, D. A.; Johansson, Börje

Ingår i Nature Materials, s. 225, 2004

Electronic and magnetic properties of bulk and (100) and (111) surfaces of MnPt3: An ab initio study

Punkkinen, M. P. J.; Vitos, Levente; Kokko, K.; Laaksonen, K. et al.

Ingår i Phys. Rev. B, 2004

Anomalous behaviour of lattice parameters and elastic contants in hcp Ag-Zn alloys

Magyari-Kope, B.; Vitos, Levente; Grimvall, G.

Ingår i Phys. Rev. B, 2004

Fist-principles elastic constants and phonons of delta-Pu

Soderlind, P.; Landa, A.; Sadigh, B.; Vitos, Levente et al.

Ingår i Phys. Rev. B, 2004

Ab initio formation energies of Fe–Cr alloys

Olsson, Pär; Abrikosov, Igor A.; Vitos, Levente; Wallenius, Jan

Ingår i Journal of Nuclear Materials, s. 84-90, 2003

• DOI för Ab initio formation energies of Fe–Cr alloys

Calculation of surface stress for fcc transition metals

Kollár, J.; Vitos, Levente; Osorio-Guillén, J. M.; Ahuja, Rajeev

Ingår i Physical Review B Condensed Matter, s. 245417, 2003

• DOI för Calculation of surface stress for fcc transition metals

Iron-Silica Interaction at Extreme Conditions and the Nature of the Electrically Conducting Layer at the base of Earth's Mantle

Dubrovinsky, L; Dubrovinskaia, N; Langenhorst, F; Dobson, D et al.

Ingår i Nature, s. 58-61, 2003

Stainless steel optimization from quantum mechanical calculations

Vitos, Levente; Korzhavyi, P A; Johansson, Börje

Ingår i Nature Materials, s. 25-28, 2003

Chemical composition-elastic property maps of austenitic stainless steels

Johansson, Börje; Vitos, Levente; Korzhavyi, P A

Ingår i Solid State Sciences, s. 931-936, 2003

Ab initio electronic structure calculations of correlated

Chioncel, L; Vitos, Levente; Abrikosov, I A; Kollar, J et al.

Ingår i Phys. Rev. B, s. 235106, 2003

Theoretical study of the high pressure structure of ScAlO_3 perovsikte

Magyari-Kope, B; Vitos, Levente; Johansson, Börje; Kollar, J

Ingår i Journal of Geophysical Research, 2002

Phase stability of Li(Mn_{100-x}Co_x)O_2 oxides: an ab initio study

Landa, A; Chang, C-C; Kumta, P N; Vitos, Levente et al.

Ingår i Solid State Ionics, s. 209-215, 2002

Model structure of perovskites: cubic-orthorhombic phase transition

Magyari-Kope, B; Vitos, Levente; Johansson, Börje; Kollar, J

Ingår i Comp. Mat. Sci., s. 615-621, 2002

Low-temperature crystal structure of CaSiO_3 perovskite

Magyari-Kope, B; Vitos, Levente; Grimvall, G; Johansson, Börje et al.

Ingår i Phys. Rev. B, s. 193107, 2002

Elastic anomalies in Ag-Zn alloys

Magyari-Kope, B; Grimvall, G; Vitos, Levente

Ingår i Phys. Rev. B, 2002

Modeling of alloy steels

Vitos, Levente; Korzhavyi, P A; Johansson, Börje

Ingår i Materials Today: Review Features, 2002

Origin of octahedral tilting in orthorhombic perovskites

Magyari-Kope, B; Vitos, Levente; Johansson, Börje; Kollar, J

Ingår i Phys. Rev. B, 2002

Anisotropic lattice distortions in random alloys from first-principles theory - art. no. 156401

Vitos, Levente; Abrikosov, IA; Johansson, Börje

Ingår i PHYSICAL REVIEW LETTERS, s. 6401-+ Language: English, 2001

Metal surfaces: Surface, step and kink formation energies

Kollar, J; Vitos, Levente; Johansson, Börje; Skriver, HL

Ingår i Physica status solidi (b), s. 405-418, 2000

Steps, kinks, and segregation at metallic surfaces

Skriver, H.L.; Ruban, A.V.; Norskov, J.K.; Vitos, Levente et al.

Ingår i PROGRESS IN SURFACE SCIENCE, s. 193-198 Language: English, 2000

Size-dependent paramagnetic-ferromagnetic phase transition in palladium clusters

Vitos, Levente; Johansson, Börje; Kollar, J

Ingår i PHYSICAL REVIEW B, 2000

Exchange energy in the local Airy gas approximation

Vitos, Levente; Johansson, Börje; Kollar, J.; Skriver, H.L.

Ingår i PHYSICAL REVIEW B, s. 10046-10050 Language: English, 2000

Local kinetic-energy density of the Airy gas - art. no. 052511

Vitos, Levente; Johansson, Börje; Kollar, J.; Skriver, H.L.

Ingår i PHYSICAL REVIEW A, s. 2511-+ Language: English, 2000

Stability of fcc (110) transition and noble metal surfaces

Vitos, Levente; Johansson, Börje; Skriver, HL; Kollar, J

Ingår i COMPUTATIONAL MATERIALS SCIENCE, s. 156-159 Language: English, 2000

Application of the exact muffin-tin orbitals theory: the spherical cell approximation

Vitos, Levente; Skriver, HL; Johansson, Börje; Kollar, J

Ingår i COMPUTATIONAL MATERIALS SCIENCE, s. 24-38 Language: English, 2000

Elasticity of high-entropy alloys from ab initio theory

Huang, Shuo; Tian, Fuyang; Vitos, Levente

Ingår i Journal of Materials Research, s. 2938-2953, 2018

• DOI för Elasticity of high-entropy alloys from ab initio theory

Kohn Anomaly and Phase Stability in Group VB Transition Metals

Landa, Alexander; Söderlind, Per; Naumov, Ivan I.; Klepeis, John E. et al.

Ingår i Computation, 2018

• DOI för Kohn Anomaly and Phase Stability in Group VB Transition Metals

Applications of coherent potential approximation to HEAs

Tian, F.; Wang, Y.; Irving, D. L.; Vitos, Levente

Ingår i High-Entropy Alloys, s. 299-332, Springer, 2016

• DOI för Applications of coherent potential approximation to HEAs

Coherent Potential Approximation within the Exact Muffin-Tin Orbitals Theory

Vitos, Levente; Abrikosov, Igor; Johansson, Börje

Ingår i Complex Inorganic Solids. Structural, Stability, and Magnetic properties of Alloys, s. 339-352, Springer Verlag Berlin, 2005

Quantum-mechanical description of substitutional random alloys

Vitos, Levente

Ingår i Recent Research Developments in Physics, s. 103-140, 2004

Ab initio study of stability of surfaces and nanostructures

Kollar, J; Vitos, Levente; Johansson, Börje

Ingår i Atomistic Aspects of Epitaxial Growth, s. 327-335, 2002

Deformation Properties of Austenitic Stainless Steels with Different Stacking Fault Energies

Molnar, David; Engberg, Goran; Li, Wei; Vitos, Levente

Ingår i THERMEC 2018, s. 190-197, 2018

• DOI för Deformation Properties of Austenitic Stainless Steels with Different Stacking Fault Energies

Investigation of antiferromagnetic order in FeMnP0.75Si0.25 alloy for magnetocaloric application by first principles calculations

Li, G.; Vitos, Levente

Ingår i 2015 IEEE Magnetics Conference (INTERMAG), 2015

The orthorhombic phase of CaSiO_ perovskite

Magyari-Kope, B; Vitos, Levente; Grimvall, G; Johansson, Börje et al.

Ingår i Mat. Res. Soc. Symp. Proc. Vol 718, 2002

Fully relativistic implementation of the Exact MT-orbitals method

Pourovskii, L.V.; Ruban, A.V.; Vitos, Levente; Ebert, H. et al.

Ab initio formation energies of Fe-Cr alloys

Olsson, P; Abrikosov, I.A; Vitos, Levente; Wallenius, J

2002