Levente Vitos

Magnetic transition in B2 Al-Cr-Co alloys

Aihemaiti, Haireguli; Dastanpour, Esmat; Chaturvedi, Shashank; Huang, Shuo et al.

Part of AIP Advances, 2026

First-principles study of phase stability and magnetic properties of B2-phase AlCr, AlMn, AlFe, AlCo, and AlNi aluminides

Aihemaiti, Haireguli; Dastanpour, Esmat; Bergman, Anders; Vitos, Levente

Part of Physical Review Materials, 2026

DOI for First-principles study of phase stability and magnetic properties of B2-phase AlCr, AlMn, AlFe, AlCo, and AlNi aluminides
Download full text (pdf) of First-principles study of phase stability and magnetic properties of B2-phase AlCr, AlMn, AlFe, AlCo, and AlNi aluminides

Structural and Ferromagnetic Response of B2-Type Al₄₅Mn_41.8X_13.2 (X = Fe, Co, Ni) Alloys

Dastanpour, Esmat; Aihemaiti, Haireguli; Huang, Shuo; Ström, Valter et al.

Part of Magnetochemistry, 2025

Metastable Ferromagnetic B2 Phase in AlCr Alloy Through Co Addition

Dastanpour, Esmat; Aihemaiti, Haireguli; Strom, Valter; Vitos, Levente

Part of Metals, 2025

Formation energy of Î³/Î³" interfaces in Inconel 718 superalloys

Xiong, Ziyi; Li, Wei; Lu, Song; Xu, Weiwei et al.

Part of Materials Today Communications, 2025

Magnetocaloric properties of ternary Al-Mn-Co alloys

Dastanpour, Esmat; Huang, Shuo; Schonecker, Stephan; Strom, Valter et al.

Part of Journal of Alloys and Compounds, 2025

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

Al-Zoubi, Noura; Vitos, Levente

Part of Physica Scripta, 2025

DOI for 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.

Part of Journal of Applied Physics, 2025

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

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

Part of Journal of Physics D, 2025

Effect of thermal longitudinal spin fluctuations on the elastic properties of Ni₃Nb

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

Part of Physical Review B, 2024

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

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

Part of Modelling and Simulation in Materials Science and Engineering, 2024

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

Part of Physica. B, Condensed matter, 2024

DOI for 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.

Part of Materials Today Communications, 2024

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

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

Part of Journal of Alloys and Compounds, 2024

DOI for 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.

Part of Modelling and Simulation in Materials Science and Engineering, 2024

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

Part of Acta Materialia, 2024

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.

Part of Journal of Alloys and Compounds, 2024

Efficient ab initio stacking fault energy mapping for dilute interstitial alloys

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

Part of Computational materials science, 2024

Theory of transformation-mediated twinning

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

Part of PNAS Nexus, 2023

Theoretical and experimental grain boundary energies in body-centered cubic metals

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

Part of Acta Materialia, 2023

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.

Part of Materialia, 2023

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.

Part of Applied Physics Letters, 2023

DOI for 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.

Part of Journal of the Electrochemical Society, 2023

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.

Part of Acta Materialia, 2023

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.

Part of Journal of Alloys and Compounds, 2023

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.

Part of Journal of Physics D, 2023

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

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

Part of Journal of Physics D, 2022

DOI for 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.

Part of Materials, 2022

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

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

Part of Physical Review Materials, 2022

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

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

Part of Materials & design, 2022

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.

Part of Journal of Materials Science & Technology, p. 161-168, 2022

DOI for 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

Part of Intermetallics (Barking), 2022

DOI for 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.

Part of Computational materials science, 2022

DOI for 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

Part of Scientific Reports, 2021

Material informatics for uranium-bearing equiatomic disordered solid solution alloys

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

Part of Materials Today Communications, 2021

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.

Part of Materials & design, 2021

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

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

Part of Acta Materialia, 2021

DOI for 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.

Part of Acta Materialia, 2021

DOI for 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.

Part of Acta Materialia, 2021

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.

Part of Computational materials science, 2021

DOI for 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

Part of Computational materials science, 2021

DOI for 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.

Part of Acta Materialia, 2021

DOI for 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

Part of Scripta Materialia, 2021

DOI for 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

Part of Physical Review B, 2021

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

Part of Physical Review Materials, 2021

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

Part of Physical Review Materials, 2021

DOI for 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.

Part of Proceedings of the National Academy of Sciences of the United States of America, 2021

DOI for 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.

Part of Applied Physics Letters, 2021

DOI for 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.

Part of Applied Physics Letters, 2021

DOI for 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.

Part of Applied Physics Letters, 2021

DOI for 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.

Part of Applied Physics Letters, 2021

DOI for 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.

Part of Materials & design, 2021

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.

Part of Journal of Materials Science & Technology, p. 15-20, 2021

DOI for 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.

Part of Journal of Materials Science & Technology, p. 66-74, 2021

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

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

Part of Nanomaterials, 2020

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.

Part of Materials Characterization, 2020

DOI for 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.

Part of Physical Review B, 2020

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

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

Part of Applied Physics Letters, 2020

DOI for 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.

Part of Scripta Materialia, p. 140-143, 2020

DOI for 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

Part of Acta Materialia, p. 53-62, 2020

DOI for 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.

Part of Acta Materialia, p. 43-50, 2020

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

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

Part of Acta Materialia, p. 174-187, 2020

DOI for 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

Part of Scripta Materialia, p. 438-441, 2020

DOI for 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.

Part of Physical Review B, 2020

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

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

Part of Journal of Alloys and Compounds, 2020

DOI for 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.

Part of Materials & design, 2020

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.

Part of Computational materials science, 2020

DOI for 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.

Part of Communications Physics, 2019

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

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

Part of Scientific Reports, 2019

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

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

Part of Advanced Theory and Simulations, 2019

DOI for 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.

Part of Physical Review Materials, 2019

DOI for 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.

Part of Physical Review B, 2019

DOI for 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

Part of Materials & design, 2019

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

Dong, Zhihua; Vitos, Levente

Part of Scripta Materialia, p. 78-82, 2019

DOI for 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.

Part of Acta Materialia, p. 34-43, 2019

DOI for 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.

Part of Materials Science & Engineering, p. 490-497, 2019

DOI for 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.

Part of International journal of plasticity, p. 123-139, 2019

DOI for 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.

Part of Acta Materialia, p. 1-8, 2019

DOI for 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.

Part of Computational materials science, p. 273-280, 2019

DOI for 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.

Part of Acta Materialia, p. 215-227, 2019

DOI for 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.

Part of Computational materials science, p. 140-148, 2019

DOI for 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.

Part of Journal of Physics, 2019

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

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

Part of Computational materials science, p. 121-128, 2019

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

High entropy alloys: Substituting for cobalt in cutting edge technology

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

Part of Applied Materials Today, p. 322-329, 2018

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

Twinning in metastable high-entropy alloys

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

Part of Nature Communications, 2018

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

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

Part of Scientific Reports, 2018

Thermal spin fluctuations in CoCrFeMnNi high entropy alloy

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

Part of Scientific Reports, 2018

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

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

Part of Scientific Reports, 2018

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

Lizarraga, Raquel; Holmstrom, Erik; Vitos, Levente

Part of Physical Review Materials, 2018

DOI for 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.

Part of Acta Materialia, p. 12-22, 2018

DOI for 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

Part of Physical Review Applied, 2018

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

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

Part of Physical Review B, 2018

DOI for 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

Part of Journal of Materials Research, p. 2763-2774, 2018

DOI for 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.

Part of International journal of plasticity, p. 43-53, 2018

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

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

Lu, Song; Ågren, John; Vitos, Levente

Part of Acta Materialia, p. 20-30, 2018

DOI for 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

Part of European Physical Journal B, 2018

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

Part of Physical Review B, 2018

DOI for 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.

Part of International Journal of Quantum Chemistry, 2018

DOI for 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.

Part of Materials Chemistry and Physics, p. 37-42, 2018

DOI for 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.

Part of Surface Science, p. 51-68, 2018

DOI for 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.

Part of Acta Materialia, p. 388-396, 2018

DOI for 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

Part of Journal of the Korean Physical Society, p. 737-740, 2018

DOI for 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.

Part of Materials & design, p. 260-272, 2018

DOI for 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

Part of Intermetallics (Barking), p. 80-84, 2018

DOI for 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.

Part of Physical Review B, 2018

DOI for 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.

Part of Acta Materialia, p. 835-843, 2018

DOI for 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.

Part of JOM, p. 2107-2112, 2017

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

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

Part of Scientific Reports, 2017

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

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

Part of Scientific Reports, 2017

The behaviour of stacking fault energy upon interstitial alloying

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

Part of Scientific Reports, 2017

Local lattice distortion in high-entropy alloys

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

Part of Physical Review Materials, 2017

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.

Part of Physical Review B, 2017

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

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

Part of Acta Materialia, p. 366-374, 2017

DOI for 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.

Part of Physical Review B, 2017

DOI for 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.

Part of Acta Materialia, p. 215-223, 2017

DOI for 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.

Part of Materials & design, p. 243-252, 2017

DOI for Alloying effect on the elastic properties of refractory high-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.

Part of Physical Review B, 2017

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

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.

Part of Computational materials science, p. 302-309, 2017

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

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

Tian, Fuyang; Wang, Yang; Vitos, Levente

Part of Journal of Applied Physics, 2017

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

Longitudinal spin fluctuation contribution to thermal lattice expansion of paramagnetic Fe

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

Part of Physical Review B, 2017

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

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

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

Part of Acta Materialia, p. 72-81, 2017

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

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

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

Part of Applied Physics Letters, 2017

DOI for 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.

Part of Materials & design, p. 100-107, 2017

DOI for 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

Part of Intermetallics (Barking), p. 9-16, 2017

DOI for 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

Part of Philosophical Magazine, p. 1243-1264, 2017

DOI for 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

Part of Scientific Reports, 2016

DOI for 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

Part of Computational materials science, p. 350-358, 2016

DOI for 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.

Part of Applied Physics Letters, 2016

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

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

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

Part of Physical Review Letters, 2016

DOI for 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.

Part of Philosophical Magazine, p. 524-541, 2016

DOI for 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

Part of Philosophical Magazine, p. 122-133, 2016

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

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.

Part of Philosophical Magazine, p. 2736-2751, 2016

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

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

Part of Physical Review B, 2016

DOI for 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.

Part of Philosophical Magazine, p. 3697-3710, 2016

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

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

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

Part of Journal of Physics, 2016

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

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.

Part of Materials & design, p. 80-89, 2016

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

Part of Metallurgical and materials transactions. B, process metallurgy and materials processing science, p. 1553-1564, 2016

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

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

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

Part of Journal of Alloys and Compounds, p. 565-574, 2016

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

Mechanism of magnetic transition in FeCrCoNi-based high entropy alloys

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

Part of Materials & design, p. 71-74, 2016

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

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.

Part of Journal of Physics, 2016

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

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

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

Part of Journal of Physics, 2016

DOI for 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.

Part of Computational materials science, p. 85-92, 2016

DOI for 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.

Part of PHYSICAL REVIEW B, 2016

DOI for 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

Part of PHYSICAL REVIEW B, 2016

DOI for 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.

Part of PHYSICAL REVIEW B, 2016

DOI for 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.

Part of Scientific Reports, 2015

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

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

Part of Scientific Reports, 2015

Thermal surface free energy and stress of iron

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

Part of Scientific Reports, 2015

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

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

Part of RSC Advances, p. 69680-69689, 2015

DOI for 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.

Part of COMPUTATIONAL CONDENSED MATTER, p. 7-13, 2015

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.

Part of Metallurgical and materials transactions. B, process metallurgy and materials processing science, p. 1885-1894, 2015

DOI for 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.

Part of Journal of Physics, 2015

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

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.

Part of Physical Review B. Condensed Matter and Materials Physics, 2015

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

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.

Part of Physical Review B. Condensed Matter and Materials Physics, 2015

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

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

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

Part of Intermetallics (Barking), p. 1-6, 2015

DOI for 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.

Part of Journal of Physics, 2015

DOI for 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.

Part of Physical Review B. Condensed Matter and Materials Physics, 2015

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

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.

Part of Journal of Applied Physics, 2015

DOI for 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.

Part of Scripta Materialia, p. 44-47, 2015

DOI for 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

Part of Journal of Applied Physics, 2015

DOI for 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.

Part of Applied Physics Letters, 2015

DOI for 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.

Part of Physical Review B. Condensed Matter and Materials Physics, 2015

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

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

Part of Physical Review B. Condensed Matter and Materials Physics, 2015

DOI for 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

Part of Physical Review B. Condensed Matter and Materials Physics, 2015

DOI for 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

Part of Physical Review A. Atomic, Molecular, and Optical Physics, 2015

DOI for 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.

Part of Computational materials science, p. 135-140, 2014

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

Cusp relation for the Pauli potential

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

Part of Physical Review A. Atomic, Molecular, and Optical Physics, 2014

DOI for 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.

Part of Applied Physics Letters, p. 262405, 2014

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

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

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

Part of Physical Review B. Condensed Matter and Materials Physics, p. 214436, 2014

Generalized stacking fault energies of alloys

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

Part of Journal of Physics, p. 265005, 2014

DOI for 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.

Part of Proceedings of the National Academy of Sciences of the United States of America, p. 6560-6565, 2014

DOI for 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.

Part of Physical Review B. Condensed Matter and Materials Physics, p. 184107, 2014

DOI for 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.

Part of Physical Review B. Condensed Matter and Materials Physics, p. 144403, 2014

DOI for 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.

Part of Journal of Alloys and Compounds, p. 19-25, 2014

DOI for 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

Part of Physical Review B. Condensed Matter and Materials Physics, p. 115107, 2014

DOI for 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.

Part of Semiconductor Science and Technology, p. 115007, 2014

DOI for 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.

Part of Physical Review B. Condensed Matter and Materials Physics, 2014

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

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

Kim, Dongyoo; Hong, Jisang; Vitos, Levente

Part of Physical Review B. Condensed Matter and Materials Physics, p. 144413, 2014

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

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.

Part of Physical Review B. Condensed Matter and Materials Physics, 2014

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

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.

Part of The Journal of Physical Chemistry C, p. 1894-1902, 2014

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

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.

Part of Physica Scripta, p. 125702, 2014

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

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

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

Part of Applied Physics Letters, p. 231903, 2013

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

Ab initio investigation of the elastic properties of Ni3Fe

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

Part of Physical Review B. Condensed Matter and Materials Physics, p. 174205, 2013

DOI for Ab initio investigation of the elastic properties of Ni3Fe

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

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

Part of Physical Review B. Condensed Matter and Materials Physics, 2013

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

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.

Part of Computational materials science, p. 101-106, 2013

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

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.

Part of Physical Review B. Condensed Matter and Materials Physics, 2013

DOI for 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

Surface parameters of ferritic iron-rich Fe-Cr alloy

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

Part of Journal of Physics, p. 305002, 2013

DOI for Surface parameters of ferritic iron-rich Fe-Cr alloy

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

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

Part of Physical Review B. Condensed Matter and Materials Physics, p. 224104, 2013

Ideal strength of random alloys from first principles

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

Part of Physical Review B. Condensed Matter and Materials Physics, p. 214203, 2013

DOI for Ideal strength of random alloys from first principles

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.

Part of Journal of Physics, p. 156003, 2013

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

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

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

Part of Surface Science, p. 190-194, 2013

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

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

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

Part of Physical Review B. Condensed Matter and Materials Physics, 2013

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

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.

Part of Journal of Physics, 2013

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

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.

Part of Solid State Communications, p. 70-75, 2013

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

Elastic anomalies in Fe-Cr alloys

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

Part of Journal of Physics, p. 195501, 2013

DOI for Elastic anomalies in Fe-Cr alloys

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

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

Part of Journal of Physics, p. 495501, 2013

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

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

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

Part of Physical Review B. Condensed Matter and Materials Physics, 2012

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

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

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

Part of Computational materials science, p. 269-272, 2012

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

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

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

Part of Journal of Physics, 2012

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

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

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

Part of Physical Review B. Condensed Matter and Materials Physics, 2012

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

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.

Part of Philosophical Magazine, p. 888-898, 2012

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

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

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

Part of Physical Review B. Condensed Matter and Materials Physics, p. 174101, 2012

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

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.

Part of Journal of Materials Chemistry, p. 14741-14745, 2012

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

Stainless Steel Alloys from First-principles Theory

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

Part of La Metallurgia Italiana, p. 19-27, 2012

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.

Part of Physical Review B. Condensed Matter and Materials Physics, p. 224435, 2012

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

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

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

Part of Physical Review B. Condensed Matter and Materials Physics, 2012

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

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

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

Part of Computational materials science, p. 20-27, 2012

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

Structure of ordered oxide on InAs(100) surface

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

Part of Surface Science, p. 1837-1841, 2012

DOI for Structure of ordered oxide on InAs(100) surface

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.

Part of Physical Review B. Condensed Matter and Materials Physics, 2012

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

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.

Part of Physical Review B. Condensed Matter and Materials Physics, 2012

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

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.

Part of Acta Materialia, p. 4506-4513, 2012

DOI for Determining the minimum grain size in severe plastic deformation process via 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.

Part of Physical Review B. Condensed Matter and Materials Physics, p. 195205, 2012

DOI for 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.

Part of Physical Review B. Condensed Matter and Materials Physics, 2012

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

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

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

Part of Physical Review B. Condensed Matter and Materials Physics, p. 235107, 2012

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

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.

Part of Physical Review B. Condensed Matter and Materials Physics, p. 214205, 2012

DOI for 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

Part of Physical Review B. Condensed Matter and Materials Physics, p. 201104, 2012

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

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.

Part of Science China Technological Sciences, p. 295-305, 2012

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

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

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

Part of Physica Status Solidi (B), p. 2087-2090, 2011

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

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

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

Part of Physical Review B. Condensed Matter and Materials Physics, 2011

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

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

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

Part of Journal of Physics, p. 265004, 2011

DOI for 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.

Part of Physical Review B. Condensed Matter and Materials Physics, p. 195329, 2011

DOI for 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

Part of Physica. B, Condensed matter, p. 2240-2244, 2011

DOI for 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.

Part of Acta Materialia, p. 3145-3155, 2011

DOI for 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.

Part of Surface Science, p. 883-888, 2011

DOI for 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.

Part of Physical Review B. Condensed Matter and Materials Physics, p. 125107, 2011

DOI for 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.

Part of Acta Materialia, p. 971-980, 2011

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

Compressive Surface Stress in Magnetic Transition Metals

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

Part of Physical Review Letters, 2011

DOI for Compressive Surface Stress in Magnetic Transition 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.

Part of Physical Review B. Condensed Matter and Materials Physics, p. 245319, 2011

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

Density functional study of vacancies and surfaces in metals

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

Part of Journal of Physics, 2011

DOI for Density functional study of vacancies and surfaces in metals

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.

Part of Journal of Nuclear Materials, p. 61-66, 2011

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

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

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

Part of Solid State Communications, p. 203-207, 2011

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.

Part of Oxidation of Metals, p. 331-346, 2011

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

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.

Part of Applied Physics Letters, p. 261903, 2011

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

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.

Part of Physical Review B. Condensed Matter and Materials Physics, 2011

DOI for 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

Part of Journal of Applied Physics, 2011

DOI for The Bain path of paramagnetic Fe-Cr based alloys

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

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

Part of Acta Materialia, p. 5728-5734, 2011

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

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.

Part of Acta Materialia, p. 5938-5945, 2011

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

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

Östlin, A.; Vitos, Levente

Part of Physical Review B. Condensed Matter and Materials Physics, p. 113104, 2011

DOI for 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

Part of Physical Review B. Condensed Matter and Materials Physics, 2011

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

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

Part of Journal of Applied Physics, 2011

DOI for 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.

Part of Applied Physics Letters, p. 152502, 2011

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

Density-functional study of paramagnetic iron

Zhang, Hualei; Johansson, Börje; Vitos, Levente

Part of Physical Review B. Condensed Matter and Materials Physics, p. 140411, 2011

DOI for 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.

Part of Physical Review B. Condensed Matter and Materials Physics, p. 245322, 2011

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

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

Part of Computational materials science, p. 2848-2853, 2011

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

Surface properties of 3d transition metals

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

Part of Philosophical Magazine, p. 3627-3640, 2011

DOI for 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.

Part of Physical Review B. Condensed Matter and Materials Physics, 2010

DOI for 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.

Part of Journal of Physics and Chemistry of Solids, p. 1065-1068, 2010

DOI for 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.

Part of Physical Review B. Condensed Matter and Materials Physics, 2010

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

Static equation of state of bcc iron

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

Part of Physical Review B. Condensed Matter and Materials Physics, p. 132409, 2010

DOI for Static equation of state of bcc iron

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.

Part of Physical Review B. Condensed Matter and Materials Physics, p. 113302, 2010

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

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.

Part of Physical Review B. Condensed Matter and Materials Physics, 2010

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

Theoretical elastic moduli of ferromagnetic bcc Fe alloys

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

Part of Journal of Physics, p. 275402, 2010

DOI for Theoretical elastic moduli of ferromagnetic bcc Fe alloys

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.

Part of Physical Review B. Condensed Matter and Materials Physics, p. 184105, 2010

DOI for 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.

Part of Physical Review B. Condensed Matter and Materials Physics, p. 245305, 2010

DOI for 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

Third element effect in the surface zone of Fe-Cr-Al alloys

Airiskallio, E; Nurmi, E; Heinonen, M H; Vayrynen, I J et al.

Part of Physical Review B. Condensed Matter and Materials Physics, 2010

DOI for 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.

Part of Physical Review B. Condensed Matter and Materials Physics, 2010

DOI for First-principles investigation of the composition dependent properties of Ni2+xMn1-xGa shape-memory alloys

First-principles determination of the α-α' interfacial energy in Fe-Cr alloys

Lu, Song; Hu, Qing-Miao; Yang, Rui; Johansson, Börje et al.

Part of Physical Review B. Condensed Matter and Materials Physics, p. 195103, 2010

DOI for First-principles determination of the α-α' interfacial energy in Fe-Cr alloys

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.

Part of Physical Review B. Condensed Matter and Materials Physics, 2010

DOI for Ab initio study of structural and magnetic properties of Si-doped Fe2P

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

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

Part of Physical Review B. Condensed Matter and Materials Physics, 2010

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

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.

Part of Corrosion Science, p. 3394-3404, 2010

DOI for High temperature oxidation of Fe-Al and Fe-Cr-Al alloys: The role of Cr as a chemically active element

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

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

Part of Physical Review B. Condensed Matter and Materials Physics, 2010

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

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.

Part of Journal of Electron Spectroscopy and Related Phenomena, p. 52-57, 2010

DOI for Core-level shifts of the c(8 x 2)-reconstructed InAs(100) and InSb(100) surfaces

A new material for hydrogen storage; ScAl_0.8Mg_0.2

Sahlberg, Martin; Beran, Premysl; Kollin Nielsen, Thomas; Cerenius, Yngve et al.

Part of Journal of Solid State Chemistry, p. 3113-3117, 2009

DOI for A new material for hydrogen storage; ScAl_0.8Mg_0.2

Surface relaxation and stress for 5d transition metals

Zolyomi, V; Vitos, Levente; Kwon, S. K.; Kollar, J

Part of Journal of Physics, 2009

DOI for Surface relaxation and stress for 5d transition metals

Ab initio study of the elastic anomalies in Pd-Ag alloys

Delczeg-Czirjak, E. K.; Delczeg, L; Ropo, M; Kokko, K et al.

Part of Physical Review B. Condensed Matter and Materials Physics, 2009

DOI for Ab initio study of the elastic anomalies in Pd-Ag alloys

Magnetism-driven anomalous surface alloying between Cu and Cr

Kádas, Krisztina; Lindquist, M; Eriksson, Olle; Johansson, Börje et al.

Part of Applied Physics Letters, p. 172507, 2009

DOI for Magnetism-driven anomalous surface alloying between Cu and Cr

Ab initio calculations of elastic properties of Ru1-xNixAl superalloys

Bleskov, I. D.; Smirnova, A; Vekilov, Kh; Korzhavyi, A et al.

Part of Applied Physics Letters, p. 161901, 2009

DOI for Ab initio calculations of elastic properties of Ru1-xNixAl superalloys

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.

Part of Physical Review B. Condensed Matter and Materials Physics, p. 144112, 2009

DOI for Site occupancy, magnetic moments, and elastic constants of off-stoichiometric Ni2MnGa from first-principles calculations

Ab initio calculations of elastic properties of bcc Fe-Mg and Fe-Cr random alloys

Zhang, Hualei; Johansson, Börje; Vitos, Levente

Part of Physical Review B. Condensed Matter and Materials Physics, p. 224201, 2009

DOI for Ab initio calculations of elastic properties of bcc Fe-Mg and Fe-Cr random alloys

Elastic constants and anisotropy in FeNi alloys at high pressures from first-principles calculations

Asker, C; Vitos, Levente; Abrikosov, I. A.

Part of Physical Review B. Condensed Matter and Materials Physics, p. 214112, 2009

DOI for Elastic constants and anisotropy in FeNi alloys at high pressures from first-principles calculations

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.

Part of Surface Science, p. 2664-2668, 2009

DOI for Core-level shifts of InP(100)(2 x 4) surface: Theory and experiment

Stability of body-centered cubic iron-magnesium alloys in the Earth's inner core

Kádas, Krisztina; Vitos, Levente; Johansson, Börje; Ahuja, Rajeev

Part of Proceedings of the National Academy of Sciences of the United States of America, p. 15560-15562, 2009

DOI for Stability of body-centered cubic iron-magnesium alloys in the Earth's inner core

Rare earth elements in alpha-Ti: A first-principles investigation

Lu, Song; Hu, Qing-Miao; Yang, Rui; Johansson, Börje et al.

Part of Computational materials science, p. 1187-1191, 2009

DOI for Rare earth elements in alpha-Ti: A first-principles investigation

Tuning the surface chemistry of Fe-Cr by V doping

Airiskallio, E; Nurmi, E; Vayrynen, J; Kokko, K et al.

Part of Physical Review B. Condensed Matter and Materials Physics, p. 153403, 2009

DOI for Tuning the surface chemistry of Fe-Cr by V doping

Assessing common density functional approximations for the ab initio description of monovacancies in metals

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

Part of Physical Review B. Condensed Matter and Materials Physics, p. 205121, 2009

DOI for Assessing common density functional approximations for the ab initio description of monovacancies in metals

Stability in bcc Transition Metals: Madelung and Band-Energy Effects due to Alloying

Landa, A; Soderlind, P; Ruban, V; Peil, E et al.

Part of Physical Review Letters, p. 235501, 2009

DOI for Stability in bcc Transition Metals: Madelung and Band-Energy Effects due to Alloying

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.

Part of Physical Review B. Condensed Matter and Materials Physics, p. 235307, 2009

DOI for 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

Part of Physical Review B. Condensed Matter and Materials Physics, 2009

DOI for 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.

Part of Physical Review B. Condensed Matter and Materials Physics, 2009

DOI for 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.

Part of Physical Review B. Condensed Matter and Materials Physics, p. 132101, 2008

DOI for 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.

Part of Applied Physics Letters, p. 121902, 2008

DOI for 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

Part of Philosophical Magazine, p. 2709-2714, 2008

DOI for On the surface relaxation of transition metals

Stacking fault energy and magnetism in austenitic stainless steels

Vitos, Levente; Korzhavyi, P. A.; Nilsson, J-O; Johansson, Börje

Part of Physica Scripta, 2008

DOI for Stacking fault energy and magnetism in austenitic stainless steels

Hardness and elastic properties of covalent/ionic solid solutions from first-principles theory

Hu, Qing-Miao; Kádas, Krisztina; Hogmark, Sture; Yang, Rui et al.

Part of Journal of Applied Physics, 2008

DOI for Hardness and elastic properties of covalent/ionic solid solutions from first-principles theory

Assessing the Perdew-Burke-Ernzerhof exchange-correlation density functional revised for metallic bulk and surface systems

Ropo, M.; Kokko, K.; Vitos, Levente

Part of Physical Review B. Condensed Matter and Materials Physics, p. 195445, 2008

DOI for 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.

Part of Physical Review B. Condensed Matter and Materials Physics, p. 245302, 2008

DOI for 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

Part of Earth and Planetary Science Letters, p. 221-225, 2008

DOI for Elastic properties of iron-rich hcp Fe-Mg alloys up to Earth's core pressures

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.

Part of Physical Review Letters, 2008

DOI for Anomalous bismuth-stabilized (2x1) reconstructions on GaAs(100) and InP(100) surfaces

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.

Part of High Pressure Research, p. 437-441, 2008

DOI for 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

Part of Applied Physics Letters, 2008

DOI for 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.

Part of Physical Review B. Condensed Matter and Materials Physics, p. 121401, 2008

DOI for Exceptional surface stability in late transition metal alloys driven by lattice strain

Anomalous surface relaxation in hcp transition metals

Zolyomi, V.; Kollar, J.; Vitos, Levente

Part of Physical Review B. Condensed Matter and Materials Physics, p. 195414, 2008

DOI for Anomalous surface relaxation in hcp transition metals

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.

Part of Physical Review B. Condensed Matter and Materials Physics, p. 195304, 2008

DOI for Bismuth-stabilized (2x1) and (2x4) reconstructions on GaAs(100) surfaces: Combined first-principles, photoemission, and scanning tunneling microscopy study

Ab initio calculations of the elastic properties of ferropericlase Mg(1-x)Fe(x)O (x<=0.25)

Koči, Love; Vitos, Levente; Ahuja, Rajeev

Part of Physics of the Earth and Planetary Interiors, p. 177-185, 2007

DOI for 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.

Part of Physical Review B. Condensed Matter and Materials Physics, p. 224201, 2007

DOI for 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.

Part of Surface Science, p. 5419-5423, 2007

DOI for 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.

Part of Applied Physics Letters, p. 191904, 2007

DOI for 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.

Part of Physical Review B. Condensed Matter and Materials Physics, p. 115334, 2007

DOI for 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.

Part of Science, p. 1880-1883, 2007

DOI for 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.

Part of Physical Review B. Condensed Matter and Materials Physics, p. 115117, 2007

DOI for 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.

Part of Applied Physics Letters, p. 121918, 2007

DOI for 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.

Part of Physical Review B. Condensed Matter and Materials Physics, 2007

DOI for 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.

Part of Physical Review B. Condensed Matter and Materials Physics, p. 235109, 2007

DOI for Temperature dependent elastic properties of alpha-beryllium from first principles

Structural stability of beta-beryllium

Kádas, Krisztina; Vitos, Levente; Johansson, Börje; Kollár, J.

Part of Physical Review B. Condensed Matter and Materials Physics, 2007

DOI for Structural stability of beta-beryllium

An atomistic approach to the initiation mechanism of galling

Vitos, Levente; Larsson, Karin; Johansson, Börje; Hanson, Magnus et al.

Part of Computational materials science, p. 193-197, 2006

DOI for 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.

Part of Computational materials science, p. 1-5, 2006

DOI for 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

Part of Acta Materialia, p. 3821-3826, 2006

DOI for 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.

Part of Surface Science, p. 395-402, 2006

Thermo-elastic properties of random alloys from first-principles theory

Huang, L; Vitos, Levente; Kwon, S K; Johansson, Börje et al.

Part of Phys. Rev. B, p. 104203, 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.

Part of Journal of Physics and Chemistry of Solids, p. 2056-2064, 2006

Evidence of large magnetostructural effects in austenitic stainless steels

Vitos, Levente; Korzhavyi, P A; Johansson, Börje

Part of Phys. Rev. Lett., p. 117210, 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.

Part of Physics of the Earth and Planetary Interiors, p. 108-116, 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.

Part of J. Phys.: Condens. Matter, p. 5079-5085, 2006

Thermaelastic properties of ramdom alloys from first-principles theory

Huang, L. M.; Vitos, Levente; Kwon, S. K.; Johansson, Börje et al.

Part of Phys. Rev. B, p. 104203, 2006

The chemical potential in surface segregation calculations: AgPd alloys

Ropo, M.; Kokko, K.; Vitos, Levente; Kollar, J. et al.

Part of Surface Science, p. 904-913, 2006

Magnetism of (FeCo)Si alloys: Extreme sensitivity on crystal structure

Punkkinen, M. P. J.; Kokko, K.; Ropo, M.; Väyrynen, I. J. et al.

Part of Physical Review B, 2006

Surface Energy and Stress Release by Layer Relaxation

Kwon, S. K.; Nabi, Z.; Kádas, Krisztina; Vitos, Levente et al.

Part of Physical Review B, p. 235423, 2005

Ab initio calculation of elastic properties of solid He under pressure

Nabi, Z.; Vitos, Levente; Johansson, Börje; Ahuja, Rajeev

Part of Physical Review B, p. 172102, 2005

Beating the miscibility barrier between iron and magnesium by high-pressure alloying

Dubrovinskaia, N.; Dubrovinsky, L.; Kantor, I.; Crichton, W. A. et al.

Part of Physical Review Letters, p. 245502, 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.

Part of Physical Review B, 2005

Segregation at the PdAg(111) surface: Electronic structure calculations

Ropo, M.; Kokko, K.; Vitos, Levente; Kollar, J.

Part of 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.

Part of Physical Review B, 2005

First-principles elastic constants and phonons of δ-Pu

Söderlind, P.; Landa, A.; Sadigh, B.; Vitos, Levente et al.

Part of Physical Review B. Condensed Matter and Materials Physics, 2004

DOI for First-principles elastic constants and phonons of δ-Pu

Anomalous behaviour of lattice parameters and elastic contants in hcp Ag-Zn alloys

Magyari-Kope, B.; Vitos, Levente; Grimvall, G.

Part of Phys. Rev. B, 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.

Part of Phys. Rev. B, 2004

Oxidation of plutonium dioxide

Korzhavyi, P. A.; Vitos, Levente; Andersson, D. A.; Johansson, Börje

Part of Nature Materials, p. 225, 2004

Austenitic stainless steel from quantum mechanical calculations

Vitos, Levente; Korzhavyi, P. A.; Johansson, Börje

Part of Adv. Eng. Mat., p. 228, 2004

First-principles phase diagram of the Ce-Th system

Landa, A.; Soderlind, P.; Ruban, A.; Vitos, Levente et al.

Part of Phys. Rev. B, p. 224210, 2004

Ab initio formation energies of Fe–Cr alloys

Olsson, Pär; Abrikosov, Igor A.; Vitos, Levente; Wallenius, Jan

Part of Journal of Nuclear Materials, p. 84-90, 2003

DOI for 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

Part of Physical Review B Condensed Matter, p. 245417, 2003

DOI for Calculation of surface stress for fcc transition metals

Stainless steel optimization from quantum mechanical calculations

Vitos, Levente; Korzhavyi, P A; Johansson, Börje

Part of Nature Materials, p. 25-28, 2003

Chemical composition-elastic property maps of austenitic stainless steels

Johansson, Börje; Vitos, Levente; Korzhavyi, P A

Part of Solid State Sciences, p. 931-936, 2003

Ab initio electronic structure calculations of correlated

Chioncel, L; Vitos, Levente; Abrikosov, I A; Kollar, J et al.

Part of Phys. Rev. B, p. 235106, 2003

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.

Part of Nature, p. 58-61, 2003

Model structure of perovskites: cubic-orthorhombic phase transition

Magyari-Kope, B; Vitos, Levente; Johansson, Börje; Kollar, J

Part of Comp. Mat. Sci., p. 615-621, 2002

Theoretical study of the high pressure structure of ScAlO_3 perovsikte

Magyari-Kope, B; Vitos, Levente; Johansson, Börje; Kollar, J

Part of 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.

Part of Solid State Ionics, p. 209-215, 2002

Origin of octahedral tilting in orthorhombic perovskites

Magyari-Kope, B; Vitos, Levente; Johansson, Börje; Kollar, J

Part of Phys. Rev. B, 2002

Elastic anomalies in Ag-Zn alloys

Magyari-Kope, B; Grimvall, G; Vitos, Levente

Part of Phys. Rev. B, 2002

Low-temperature crystal structure of CaSiO_3 perovskite

Magyari-Kope, B; Vitos, Levente; Grimvall, G; Johansson, Börje et al.

Part of Phys. Rev. B, p. 193107, 2002

Modeling of alloy steels

Vitos, Levente; Korzhavyi, P A; Johansson, Börje

Part of Materials Today: Review Features, 2002

Anisotropic lattice distortions in random alloys from first-principles theory - art. no. 156401

Vitos, Levente; Abrikosov, IA; Johansson, Börje

Part of PHYSICAL REVIEW LETTERS, p. 6401-+ Language: English, 2001

Metal surfaces: Surface, step and kink formation energies

Kollar, J; Vitos, Levente; Johansson, Börje; Skriver, HL

Part of Physica Status Solidi (B), p. 405-418, 2000

Steps, kinks, and segregation at metallic surfaces

Skriver, H.L.; Ruban, A.V.; Norskov, J.K.; Vitos, Levente et al.

Part of PROGRESS IN SURFACE SCIENCE, p. 193-198 Language: English, 2000

Size-dependent paramagnetic-ferromagnetic phase transition in palladium clusters

Vitos, Levente; Johansson, Börje; Kollar, J

Part of PHYSICAL REVIEW B, 2000

Exchange energy in the local Airy gas approximation

Vitos, Levente; Johansson, Börje; Kollar, J.; Skriver, H.L.

Part of PHYSICAL REVIEW B, p. 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.

Part of PHYSICAL REVIEW A, p. 2511-+ Language: English, 2000

Stability of fcc (110) transition and noble metal surfaces

Vitos, Levente; Johansson, Börje; Skriver, HL; Kollar, J

Part of COMPUTATIONAL MATERIALS SCIENCE, p. 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

Part of COMPUTATIONAL MATERIALS SCIENCE, p. 24-38 Language: English, 2000

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