Levente Vitos
Researcher at Department of Physics and Astronomy; Materials Theory
- Telephone:
- +46 18 471 35 67
- E-mail:
- levente.vitos@physics.uu.se
- Visiting address:
- Ångströmlaboratoriet, Regementsvägen 10
- Postal address:
- Box 516
751 37 UPPSALA
Researcher at Department of Physics and Astronomy; Materials Theory; Materials Theory
- Telephone:
- +46 18 471 35 67
- E-mail:
- levente.vitos@physics.uu.se
- Visiting address:
- Ångströmlaboratoriet, Regementsvägen 10
- Postal address:
- Box 516
751 37 UPPSALA
Publications
Recent publications
Impact of 4d transition metals doping on the properties of TiVNbMo-based HEAs
Part of Physica Scripta, 2025
First-principles study on segregation anisotropy of grain boundaries in Pt-Au alloys
Part of Journal of Applied Physics, 2025
- DOI for First-principles study on segregation anisotropy of grain boundaries in Pt-Au alloys
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Lattice and spin entropy changes in B2-type magnetocaloric Al-Mn-Ni alloy
Part of Journal of Physics D, 2025
- DOI for Lattice and spin entropy changes in B2-type magnetocaloric Al-Mn-Ni alloy
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Effect of thermal longitudinal spin fluctuations on the elastic properties of Ni3Nb
Part of Physical Review B, 2024
- DOI for Effect of thermal longitudinal spin fluctuations on the elastic properties of Ni3Nb
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Part of Modelling and Simulation in Materials Science and Engineering, 2024
- DOI for Polycrystalline silicon, a molecular dynamics study: II. Grains, grain boundaries and their structure
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All publications
Articles in journal
Impact of 4d transition metals doping on the properties of TiVNbMo-based HEAs
Part of Physica Scripta, 2025
First-principles study on segregation anisotropy of grain boundaries in Pt-Au alloys
Part of Journal of Applied Physics, 2025
- DOI for First-principles study on segregation anisotropy of grain boundaries in Pt-Au alloys
- Download full text (pdf) of First-principles study on segregation anisotropy of grain boundaries in Pt-Au alloys
Lattice and spin entropy changes in B2-type magnetocaloric Al-Mn-Ni alloy
Part of Journal of Physics D, 2025
- DOI for Lattice and spin entropy changes in B2-type magnetocaloric Al-Mn-Ni alloy
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Effect of thermal longitudinal spin fluctuations on the elastic properties of Ni3Nb
Part of Physical Review B, 2024
- DOI for Effect of thermal longitudinal spin fluctuations on the elastic properties of Ni3Nb
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Part of Modelling and Simulation in Materials Science and Engineering, 2024
- DOI for Polycrystalline silicon, a molecular dynamics study: II. Grains, grain boundaries and their structure
- Download full text (pdf) of Polycrystalline silicon, a molecular dynamics study: II. Grains, grain boundaries and their structure
Part of Physica. B, Condensed matter, 2024
Magneto-chemical effects in the elastic properties of Co3 Al-based compounds
Part of Materials Today Communications, 2024
- DOI for Magneto-chemical effects in the elastic properties of Co3 Al-based compounds
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Microstructure and magnetocaloric behavior of GdDyCoAl-based high-entropy metallic glass microwires
Part of Journal of Alloys and Compounds, 2024
Polycrystalline silicon, a molecular dynamics study: I. Deposition and growth modes
Part of Modelling and Simulation in Materials Science and Engineering, 2024
- DOI for Polycrystalline silicon, a molecular dynamics study: I. Deposition and growth modes
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Part of Acta Materialia, 2024
- DOI for Effects of Mg and Al doping on the desorption energetics and electronic structure of a Ti-V-Zr-Nb alloy hydride
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Part of Journal of Alloys and Compounds, 2024
- DOI for An assessment of the Al50Cr21-xMn17+xCo12 (x=0, 4, 8) high-entropy alloys for magnetocaloric refrigeration application
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Efficient ab initio stacking fault energy mapping for dilute interstitial alloys
Part of Computational materials science, 2024
- DOI for Efficient ab initio stacking fault energy mapping for dilute interstitial alloys
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Theoretical and experimental grain boundary energies in body-centered cubic metals
Part of Acta Materialia, 2023
- DOI for Theoretical and experimental grain boundary energies in body-centered cubic metals
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Part of Materialia, 2023
- DOI for Reconciling experimental and theoretical stacking fault energies in face-centered cubic materials with the experimental twinning stress
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Theory of transformation-mediated twinning
Part of PNAS NEXUS, 2023
- DOI for Theory of transformation-mediated twinning
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Part of Applied Physics Letters, 2023
Metastable Phase Formation in Electrodeposited Co-Rich Co-Cu and Co-Ni Alloys
Part of Journal of the Electrochemical Society, 2023
- DOI for Metastable Phase Formation in Electrodeposited Co-Rich Co-Cu and Co-Ni Alloys
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Part of Acta Materialia, 2023
- DOI for Ab initio study of the effect of interstitial alloying on the intrinsic stacking fault energy of paramagnetic gamma-Fe and austenitic stainless steel
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Part of Journal of Alloys and Compounds, 2023
- DOI for Investigation of the metastable spinodally decomposed magnetic CrFe-rich phase in Al doped CrFeCoNi alloy
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Part of Journal of Physics D, 2023
- DOI for On the structural and magnetic properties of Al-rich high entropy alloys: a joint experimental-theoretical study
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Thermo-elastic behavior of hexagonal Sc-Ti-Zr-Hf high-entropy alloys
Part of Journal of Physics D, 2022
Density Functional Theory Description of Paramagnetic Hexagonal Close-Packed Iron
Part of Materials, 2022
- DOI for Density Functional Theory Description of Paramagnetic Hexagonal Close-Packed Iron
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Effects of composition and magnetism on interfacial energy in Cu-Co alloys
Part of Physical Review Materials, 2022
- DOI for Effects of composition and magnetism on interfacial energy in Cu-Co alloys
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Part of Materials & design, 2022
- DOI for Harnessing elastic anisotropy to achieve low-modulus refractory high-entropy alloys for biomedical applications
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Part of Journal of Materials Science & Technology, p. 161-168, 2022
Part of Intermetallics (Barking), 2022
Part of Computational materials science, 2022
Alloying effect on the order-disorder transformation in tetragonal FeNi
Part of Scientific Reports, 2021
- DOI for Alloying effect on the order-disorder transformation in tetragonal FeNi
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Material informatics for uranium-bearing equiatomic disordered solid solution alloys
Part of Materials Today Communications, 2021
- DOI for Material informatics for uranium-bearing equiatomic disordered solid solution alloys
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Part of Materials & design, 2021
- DOI for The influence of temperature on the elastic properties of body-centered cubic reduced activation steels
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Twinning pathways in Fe and Fe-Cr alloys from first-principles theory
Part of Acta Materialia, 2021
Ideal superelasticity in Ni-based Heusler alloys
Part of Acta Materialia, 2021
Data-driven design of a new class of rare-earth free permanent magnets
Part of Acta Materialia, 2021
- DOI for Data-driven design of a new class of rare-earth free permanent magnets
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Theoretically exploring covalent bonding effect on deformability of B2/β Ti (AlxNb1-x) phase
Part of Computational materials science, 2021
Part of Computational materials science, 2021
Part of Acta Materialia, 2021
Predicting grain boundary energies of complex alloys from ab initio calculations
Part of Scripta Materialia, 2021
Electron localization function implementation in the exact muffin-tin orbitals method
Part of Physical Review B, 2021
- DOI for Electron localization function implementation in the exact muffin-tin orbitals method
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Part of Physical Review Materials, 2021
- DOI for Effect of strain on generalized stacking fault energies and plastic deformation modes in fcc-hcp polymorphic high-entropy alloys: A first-principles investigation
- Download full text (pdf) of Effect of strain on generalized stacking fault energies and plastic deformation modes in fcc-hcp polymorphic high-entropy alloys: A first-principles investigation
Part of Physical Review Materials, 2021
Invariant plastic deformation mechanism in paramagnetic nickel-iron alloys
Part of Proceedings of the National Academy of Sciences of the United States of America, 2021
Vibrational entropy-enhanced magnetocaloric effect in Mn-rich high-entropy alloys
Part of Applied Physics Letters, 2021
Part of Applied Physics Letters, 2021
Magnetocaloric properties of melt-spun MnFe-rich high-entropy alloy
Part of Applied Physics Letters, 2021
Thermo-mechanical properties of Cr-Co-Ni alloys from longitudinal spin fluctuation theory
Part of Applied Physics Letters, 2021
Can experiment determine the stacking fault energy of metastable alloys?
Part of Materials & design, 2021
- DOI for Can experiment determine the stacking fault energy of metastable alloys?
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Part of Journal of Materials Science & Technology, p. 15-20, 2021
Assessing the magnetic order dependent gamma-surface of Cr-Co-Ni alloys
Part of Journal of Materials Science & Technology, p. 66-74, 2021
- DOI for Assessing the magnetic order dependent gamma-surface of Cr-Co-Ni alloys
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Generalized Stacking Fault Energy of Al-Doped CrMnFeCoNi High-Entropy Alloy
Part of Nanomaterials, 2020
- DOI for Generalized Stacking Fault Energy of Al-Doped CrMnFeCoNi High-Entropy Alloy
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Study of the alternative mechanism behind the constant strain hardening rate in high-nitrogen steels
Part of Materials Characterization, 2020
Critical assessment of Co-Cu phase diagram from first-principles calculations
Part of Physical Review B, 2020
- DOI for Critical assessment of Co-Cu phase diagram from first-principles calculations
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Thermo-elastic properties of bcc Mn-rich high-entropy alloy
Part of Applied Physics Letters, 2020
First-principles study of the Σ3(112) grain boundary in Fe-rich Fe-Cr alloys
Part of Scripta Materialia, p. 140-143, 2020
Chemical ordering controlled thermo-elasticity of AlTiVCr1-xNbx high-entropy alloys
Part of Acta Materialia, p. 53-62, 2020
Dissociated dislocation-mediated carbon transport and diffusion in austenitic iron
Part of Acta Materialia, p. 43-50, 2020
- DOI for Dissociated dislocation-mediated carbon transport and diffusion in austenitic iron
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Ductile and brittle crack-tip response in equimolar refractory high-entropy alloys
Part of Acta Materialia, p. 174-187, 2020
Part of Scripta Materialia, p. 438-441, 2020
Ab initio typical medium theory of substitutional disorder
Part of Physical Review B, 2020
- DOI for Ab initio typical medium theory of substitutional disorder
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Part of Journal of Alloys and Compounds, 2020
Predicting the stacking fault energy of austenitic Fe-Mn-Al (Si) alloys
Part of Materials & design, 2020
- DOI for Predicting the stacking fault energy of austenitic Fe-Mn-Al (Si) alloys
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Ab initio study of the elastic properties of body-centered cubic Ti-Mo-based alloys
Part of Computational materials science, 2020
Pressure-induced magnetovolume effect in CoCrFeAl high-entropy alloy
Part of Communications Physics, 2019
- DOI for Pressure-induced magnetovolume effect in CoCrFeAl high-entropy alloy
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Density Functional Theory description of the order-disorder transformation in Fe-Ni
Part of Scientific Reports, 2019
- DOI for Density Functional Theory description of the order-disorder transformation in Fe-Ni
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Understanding Quality Control of Hard Metals in Industry - A Quantum Mechanics Approach
Part of Advanced Theory and Simulations, 2019
First-principles study of crystal-face specificity in surface properties of Fe-rich Fe-Cr alloys
Part of Physical Review Materials, 2019
Density functional theory description of random Cu-Au alloys
Part of Physical Review B, 2019
Part of Materials & design, 2019
- DOI for Theoretical investigation of the phase stability and elastic properties of TiZrHfNb-based high entropy alloys
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Part of Scripta Materialia, p. 78-82, 2019
Experimental study of the gamma-surface of austenitic stainless steels
Part of Acta Materialia, p. 34-43, 2019
Part of Materials Science & Engineering, p. 490-497, 2019
Part of International journal of plasticity, p. 123-139, 2019
Quantum mechanics basis of quality control in hard metals
Part of Acta Materialia, p. 1-8, 2019
Elastic properties of 4d transition metal alloys: Values and trends
Part of Computational materials science, p. 273-280, 2019
Part of Acta Materialia, p. 215-227, 2019
Thermo-mechanical properties of Ni-Mo solid solutions: A first-principles study
Part of Computational materials science, p. 140-148, 2019
Generalized stacking fault energy of carbon-alloyed paramagnetic gamma-Fe
Part of Journal of Physics, 2019
- DOI for Generalized stacking fault energy of carbon-alloyed paramagnetic gamma-Fe
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An automated algorithm for reliable equation of state fitting of magnetic systems
Part of Computational materials science, p. 121-128, 2019
Twinning in metastable high-entropy alloys
Part of Nature Communications, 2018
- DOI for Twinning in metastable high-entropy alloys
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Part of Scientific Reports, 2018
- DOI for First-principles investigation of the micromechanical properties of fcc-hcp polymorphic high-entropy alloys
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Thermal spin fluctuations in CoCrFeMnNi high entropy alloy
Part of Scientific Reports, 2018
- DOI for Thermal spin fluctuations in CoCrFeMnNi high entropy alloy
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Phase-transition assisted mechanical behavior of TiZrHfTax high-entropy alloys
Part of Scientific Reports, 2018
- DOI for Phase-transition assisted mechanical behavior of TiZrHfTax high-entropy alloys
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Part of Physical Review Materials, 2018
Elastic properties of AlxCrMnFeCoNi (0 <= x <= 5) high-entropy alloys from ab initio theory
Part of Acta Materialia, p. 12-22, 2018
Strengthening Induced by MagnetoChemical Transition in Al-Doped Fe-Cr-Co-Ni High-Entropy Alloys
Part of Physical Review Applied, 2018
Correlated electronic structure with uncorrelated disorder
Part of Physical Review B, 2018
Part of Journal of Materials Research, p. 2763-2774, 2018
Plastic deformation modes in paramagnetic gamma-Fe from longitudinal spin fluctuation theory
Part of International journal of plasticity, p. 43-53, 2018
High entropy alloys: Substituting for cobalt in cutting edge technology
Part of APPLIED MATERIALS TODAY, p. 322-329, 2018
Part of Acta Materialia, p. 20-30, 2018
Gradient-level and nonlocal density functional descriptions of Cu-Au intermetallic compounds
Part of European Physical Journal B, 2018
- DOI for Gradient-level and nonlocal density functional descriptions of Cu-Au intermetallic compounds
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Part of Physical Review B, 2018
Kullback-Leibler and relative Fisher information as descriptors of locality
Part of International Journal of Quantum Chemistry, 2018
Mechanical performance of FeCrCoMnAlx high-entropy alloys from first-principle
Part of Materials Chemistry and Physics, p. 37-42, 2018
The surface energy and stress of metals
Part of Surface Science, p. 51-68, 2018
Critical stress for twinning nucleation in CrCoNi-based medium and high entropy alloys
Part of Acta Materialia, p. 388-396, 2018
Ordered Phases in Fe-Si Alloys: A First-Principles Study
Part of Journal of the Korean Physical Society, p. 737-740, 2018
Understanding the mechanical properties of reduced activation steels
Part of Materials & design, p. 260-272, 2018
Mapping the magnetic transition temperatures for medium- and high-entropy alloys
Part of Intermetallics (Barking), p. 80-84, 2018
Tensile and shear loading of four fcc high-entropy alloys: A first-principles study
Part of Physical Review B, 2018
Mapping deformation mechanisms in lamellar titanium aluminide
Part of Acta Materialia, p. 835-843, 2018
Part of JOM, p. 2107-2112, 2017
- DOI for Thermal Expansion, Elastic and Magnetic Properties of FeCoNiCu-Based High-Entropy Alloys Using First-Principle Theory
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First Principles Theory of the hcp-fcc Phase Transition in Cobalt
Part of Scientific Reports, 2017
- DOI for First Principles Theory of the hcp-fcc Phase Transition in Cobalt
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Physical mechanism of delta-delta '-epsilon phase stability in plutonium
Part of Scientific Reports, 2017
- DOI for Physical mechanism of delta-delta '-epsilon phase stability in plutonium
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The behaviour of stacking fault energy upon interstitial alloying
Part of Scientific Reports, 2017
- DOI for The behaviour of stacking fault energy upon interstitial alloying
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Local lattice distortion in high-entropy alloys
Part of Physical Review Materials, 2017
- DOI for Local lattice distortion in high-entropy alloys
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Part of Physical Review B, 2017
- DOI for Elastic properties of paramagnetic austenitic steel at finite temperature: Longitudinal spin fluctuations in multicomponent alloys
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Phase selection rule for Al-doped CrMnFeCoNi high-entropy alloys from first-principles
Part of Acta Materialia, p. 366-374, 2017
Analytic continuation-free Green's function approach to correlated electronic structure calculations
Part of Physical Review B, 2017
A first principles study of the stacking fault energies for fcc Co-based binary alloys
Part of Acta Materialia, p. 215-223, 2017
Alloying effect on the elastic properties of refractory high-entropy alloys
Part of Materials & design, p. 243-252, 2017
Stacking fault energy of C-alloyed steels: The effect of magnetism
Part of Acta Materialia, p. 72-81, 2017
CPA descriptions of random Cu-Au alloys in comparison with SQS approach
Part of Computational materials science, p. 302-309, 2017
Longitudinal spin fluctuation contribution to thermal lattice expansion of paramagnetic Fe
Part of Physical Review B, 2017
Impact of aluminum doping on the thermo-physical properties of refractory medium-entropy alloys
Part of Journal of Applied Physics, 2017
Elastic anharmonicity of bcc Fe and Fe-based random alloys from first-principles calculations
Part of Physical Review B, 2017
Thermal expansion in FeCrCoNiGa high-entropy alloy from theory and experiment
Part of Applied Physics Letters, 2017
Tuning the plasticity of Ni-Mo solid solution in Ni-based superalloys by ab initio calculations
Part of Materials & design, p. 100-107, 2017
Part of Intermetallics (Barking), p. 9-16, 2017
Assessing the Exact Muffin-Tin Orbitals method for the Bain path of metals
Part of Philosophical Magazine, p. 1243-1264, 2017
Tuned Magnetic Properties of L1(0)-MnGa/Co(001) Films by Epitaxial Strain
Part of Scientific Reports, 2016
Part of Computational materials science, p. 350-358, 2016
First-principles prediction of the deformation modes in austenitic Fe-Cr-Ni alloys
Part of Applied Physics Letters, 2016
Part of Philosophical Magazine, p. 2736-2751, 2016
Part of Physical Review Letters, 2016
Generalized stacking fault energy of gamma-Fe
Part of Philosophical Magazine, p. 524-541, 2016
Assessing the elastic properties and ductility of Fe-Cr-Al alloys from ab initio calculations
Part of Philosophical Magazine, p. 122-133, 2016
Stacking fault energy of face-centered cubic metals: thermodynamic and ab initio approaches
Part of Journal of Physics, 2016
Part of Physical Review B, 2016
Order-disorder transition of Pd0.5Ag0.5 alloys
Part of Philosophical Magazine, p. 3697-3710, 2016
Part of Materials & design, p. 80-89, 2016
Alloying effect on the ideal tensile strength of ferromagnetic and paramagnetic bcc iron
Part of Journal of Alloys and Compounds, p. 565-574, 2016
Part of Journal of Physics, 2016
Mechanism of magnetic transition in FeCrCoNi-based high entropy alloys
Part of Materials & design, p. 71-74, 2016
Part of Metallurgical and materials transactions. B, process metallurgy and materials processing science, p. 1553-1564, 2016
Ab initio investigation of competing antiferromagnetic structures in low Si-content FeMn(PSi) alloy
Part of Journal of Physics, 2016
Part of Computational materials science, p. 85-92, 2016
Stacking fault energetics of alpha- and gamma-cerium investigated with ab initio calculations
Part of PHYSICAL REVIEW B, 2016
Part of PHYSICAL REVIEW B, 2016
Electronic structure of palladium in the presence of many-body effects
Part of PHYSICAL REVIEW B, 2016
Tensile strain-induced softening of iron at high temperature
Part of Scientific Reports, 2015
- DOI for Tensile strain-induced softening of iron at high temperature
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Ab initio-predicted micro-mechanical performance of refractory high-entropy alloys
Part of Scientific Reports, 2015
- DOI for Ab initio-predicted micro-mechanical performance of refractory high-entropy alloys
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Thermal surface free energy and stress of iron
Part of Scientific Reports, 2015
- DOI for Thermal surface free energy and stress of iron
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Metastable cubic and tetragonal phases of transition metals predicted by density-functional theory
Part of RSC Advances, p. 69680-69689, 2015
Part of COMPUTATIONAL CONDENSED MATTER, p. 7-13, 2015
- DOI for Thermodynamics of the pseudobinary GaAs1-xBix (0 ≤ x ≤ 1) alloys studied by different exchange-correlation functionals, special quasi-random structures and Monte Carlo simulations
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Empirical design of single phase high-entropy alloys with high hardness
Part of Intermetallics (Barking), p. 1-6, 2015
Ab initio study of AlxMoNbTiV high-entropy alloys
Part of Journal of Physics, 2015
Part of Physical Review B. Condensed Matter and Materials Physics, 2015
Part of Physical Review B. Condensed Matter and Materials Physics, 2015
Part of Physical Review B. Condensed Matter and Materials Physics, 2015
Part of Metallurgical and materials transactions. B, process metallurgy and materials processing science, p. 1885-1894, 2015
Elastic constants of random solid solutions by SQS and CPA approaches: the case of fcc Ti-Al
Part of Journal of Physics, 2015
Part of Journal of Applied Physics, 2015
Temperature dependent stacking fault energy of FeCrCoNiMn high entropy alloy
Part of Scripta Materialia, p. 44-47, 2015
Part of Journal of Applied Physics, 2015
Phase stability and magnetic behavior of FeCrCoNiGe high-entropy alloy
Part of Applied Physics Letters, 2015
Segregation, precipitation, and alpha-alpha ' phase separation in Fe-Cr alloys
Part of Physical Review B. Condensed Matter and Materials Physics, 2015
- DOI for Segregation, precipitation, and alpha-alpha ' phase separation in Fe-Cr alloys
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Thermal spin fluctuation effect on the elastic constants of paramagnetic Fe from first principles
Part of Physical Review B. Condensed Matter and Materials Physics, 2015
Monovacancy formation energies and Fermi surface topological transitions in Pd-Ag alloys
Part of Physical Review B. Condensed Matter and Materials Physics, 2015
Alternative to the Kohn-Sham equations: The Pauli potential differential equation
Part of Physical Review A. Atomic, Molecular, and Optical Physics, 2015
Part of Computational materials science, p. 135-140, 2014
Epitaxial strain and composition-dependent magnetic properties of MnxGa1-x alloys
Part of Physical Review B. Condensed Matter and Materials Physics, p. 144413, 2014
Part of The Journal of Physical Chemistry C, p. 1894-1902, 2014
Cusp relation for the Pauli potential
Part of Physical Review A. Atomic, Molecular, and Optical Physics, 2014
Kinetic arrest induced antiferromagnetic order in hexagonal FeMnP0.75Si0.25 alloy
Part of Applied Physics Letters, p. 262405, 2014
Part of Physical Review B. Condensed Matter and Materials Physics, 2014
Origin of the magnetostructural coupling in FeMnP0.75Si0.25
Part of Physical Review B. Condensed Matter and Materials Physics, p. 214436, 2014
- DOI for Origin of the magnetostructural coupling in FeMnP0.75Si0.25
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Generalized stacking fault energies of alloys
Part of Journal of Physics, p. 265005, 2014
Theory for plasticity of face-centered cubic metals
Part of Proceedings of the National Academy of Sciences of the United States of America, p. 6560-6565, 2014
Anomalous elastic hardening in Fe-Co alloys at high temperature
Part of Physical Review B. Condensed Matter and Materials Physics, p. 184107, 2014
Part of Physical Review B. Condensed Matter and Materials Physics, p. 144403, 2014
Ab initio design of elastically isotropic TiZrNbMoVx high-entropy alloys
Part of Journal of Alloys and Compounds, p. 19-25, 2014
Flexibility of the quasi-non-uniform exchange-correlation approximation
Part of Physical Review B. Condensed Matter and Materials Physics, p. 115107, 2014
Does Bi form clusters in GaAs1-xBix alloys?
Part of Semiconductor Science and Technology, p. 115007, 2014
Anomalous ideal tensile strength of ferromagnetic Fe and Fe-rich alloys
Part of Physical Review B. Condensed Matter and Materials Physics, 2014
Influence of manganese on the bulk properties of Fe-Cr-Mn alloys: a first-principles study
Part of Physica Scripta, p. 125702, 2014
Part of Physical Review B. Condensed Matter and Materials Physics, 2013
Elastic anomalies in Fe-Cr alloys
Part of Journal of Physics, p. 195501, 2013
The effect of long-range order on the elastic properties of Cu3Au
Part of Journal of Physics, 2013
Ab initio investigation of high-entropy alloys of 3d elements
Part of Physical Review B. Condensed Matter and Materials Physics, 2013
Ab initio study of the surface properties of austenitic stainless steel alloys
Part of Surface Science, p. 190-194, 2013
Part of Journal of Physics, p. 156003, 2013
Ideal strength of random alloys from first principles
Part of Physical Review B. Condensed Matter and Materials Physics, p. 214203, 2013
First-principles study of fcc-Ag/bcc-Fe interfaces
Part of Physical Review B. Condensed Matter and Materials Physics, p. 224104, 2013
- DOI for First-principles study of fcc-Ag/bcc-Fe interfaces
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Surface parameters of ferritic iron-rich Fe-Cr alloy
Part of Journal of Physics, p. 305002, 2013
The effect of Al on the 475 degrees C embrittlement of Fe-Cr alloys
Part of Computational materials science, p. 101-106, 2013
Structural stability of NiCoFeCrAlx high-entropy alloy from ab initio theory
Part of Physical Review B. Condensed Matter and Materials Physics, 2013
Ab initio investigation of the elastic properties of Ni3Fe
Part of Physical Review B. Condensed Matter and Materials Physics, p. 174205, 2013
Large magneto-chemical-elastic coupling in highly magnetostrictive Fe-Ga alloys
Part of Applied Physics Letters, p. 231903, 2013
Adhesion of the iron-chromium oxide interface from first-principles theory
Part of Journal of Physics, p. 495501, 2013
Part of Solid State Communications, p. 70-75, 2013
Formation and destabilization of Ga interstitials in GaAsN: Experiment and theory
Part of Physical Review B. Condensed Matter and Materials Physics, p. 195205, 2012
Part of Physical Review B. Condensed Matter and Materials Physics, 2012
Part of Acta Materialia, p. 4506-4513, 2012
Phase stability of Ni-2(Mn1-xFex)Ga: A first-principles study
Part of Physical Review B. Condensed Matter and Materials Physics, 2012
Microscopic theory of magnetism in the magnetocaloric material Fe2P1-xTx (T = B and Si)
Part of Physical Review B. Condensed Matter and Materials Physics, 2012
Structure of ordered oxide on InAs(100) surface
Part of Surface Science, p. 1837-1841, 2012
Interlayer potentials for fcc (111) planes of Pd-Ag random alloys
Part of Computational materials science, p. 20-27, 2012
Elastic properties of vanadium-based alloys from first-principles theory
Part of Physical Review B. Condensed Matter and Materials Physics, 2012
Magnetic exchange interactions in B-, Si-, and As-doped Fe2P from first-principles theory
Part of Physical Review B. Condensed Matter and Materials Physics, p. 224435, 2012
Stainless Steel Alloys from First-principles Theory
Part of La Metallurgia Italiana, p. 19-27, 2012
Part of Journal of Materials Chemistry, p. 14741-14745, 2012
Ab initio description of monovacancies in paramagnetic austenitic Fe-Cr-Ni alloys
Part of Physical Review B. Condensed Matter and Materials Physics, p. 174101, 2012
Part of Philosophical Magazine, p. 888-898, 2012
Tetragonality of carbon-doped ferromagnetic iron alloys: A first-principles study
Part of Physical Review B. Condensed Matter and Materials Physics, 2012
A novel potential: the interlayer potential for the fcc (111) plane family
Part of Journal of Physics, 2012
First-principles study of solid-solution hardening in steel alloys
Part of Computational materials science, p. 269-272, 2012
Elastic parameters of paramagnetic iron-based alloys from first-principles calculations
Part of Physical Review B. Condensed Matter and Materials Physics, 2012
Part of Physical Review B. Condensed Matter and Materials Physics, p. 214205, 2012
Quasi-non-uniform gradient-level exchange-correlation approximation for metals and alloys
Part of Physical Review B. Condensed Matter and Materials Physics, p. 201104, 2012
Part of Physical Review B. Condensed Matter and Materials Physics, p. 235107, 2012
Part of Science China Technological Sciences, p. 295-305, 2012
Order–disorder induced magnetic structures of FeMnP0.75Si0.25
Part of Physical Review B. Condensed Matter and Materials Physics, 2011
Compressive Surface Stress in Magnetic Transition Metals
Part of Physical Review Letters, 2011
Thermo-physical properties of body-centered cubic iron-magnesium alloys under extreme conditions
Part of Solid State Communications, p. 203-207, 2011
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Density-functional study of bcc Pu-U, Pu-Np, Pu-Am, and Pu-Cm alloys
Part of Journal of Nuclear Materials, p. 61-66, 2011
Density functional study of vacancies and surfaces in metals
Part of Journal of Physics, 2011
Surface core-level shifts on Ge(111)c(2 x 8): experiment and theory
Part of Physical Review B. Condensed Matter and Materials Physics, p. 245319, 2011
First-principles atomistic study of surfaces of Fe-rich Fe-Cr
Part of Journal of Physics, p. 265004, 2011
Part of Physical Review B. Condensed Matter and Materials Physics, p. 195329, 2011
Structural and elastic properties of Ni2+xMn1-xGa alloys
Part of Physica. B, Condensed matter, p. 2240-2244, 2011
Elastic properties of fcc Fe-Mn-X (X = Al, Si) alloys studied by theory and experiment
Part of Acta Materialia, p. 3145-3155, 2011
Part of Surface Science, p. 883-888, 2011
Part of Physical Review B. Condensed Matter and Materials Physics, p. 125107, 2011
Part of Acta Materialia, p. 971-980, 2011
Part of Acta Materialia, p. 5938-5945, 2011
Part of Applied Physics Letters, p. 261903, 2011
First-principles calculation of the structural stability of 6d transition metals
Part of Physical Review B. Condensed Matter and Materials Physics, p. 113104, 2011
Effect of long-range order on elastic properties of Pd(0.5)Ag(0.5) alloy from first principles
Part of Physical Review B. Condensed Matter and Materials Physics, 2011
Composition and orientation dependence of the interfacial energy in Fe-Cr stainless steel alloys
Part of Physica status solidi. B, Basic research, p. 2087-2090, 2011
Part of Journal of Applied Physics, 2011
Strongly enhanced magnetic moments in ferromagnetic FeMnP0.5Si0.5
Part of Applied Physics Letters, p. 152502, 2011
Density-functional study of paramagnetic iron
Part of Physical Review B. Condensed Matter and Materials Physics, p. 140411, 2011
Part of Physical Review B. Condensed Matter and Materials Physics, p. 245322, 2011
Part of Physical Review B. Condensed Matter and Materials Physics, 2011
The Bain path of paramagnetic Fe-Cr based alloys
Part of Journal of Applied Physics, 2011
Influence of magnesium on hydrogenated ScAl(1-x)Mg(x) alloys: A theoretical study
Part of Computational materials science, p. 2848-2853, 2011
Stacking fault energies of Mn, Co and Nb alloyed austenitic stainless steels
Part of Acta Materialia, p. 5728-5734, 2011
Initial Oxidation of Fe-Al and Fe-Cr-Al Alloys: Cr as an Alumina Booster
Part of Oxidation of Metals, p. 331-346, 2011
Surface properties of 3d transition metals
Part of Philosophical Magazine, p. 3627-3640, 2011
Alloying-driven phase stability in group-VB transition metals under compression
Part of Physical Review B. Condensed Matter and Materials Physics, 2010
Anomalous temperature dependence of elastic constant c44 in V, Nb, Ta, Pd, and Pt
Part of Journal of Physics and Chemistry of Solids, p. 1065-1068, 2010
First-principles study of the elastic properties of In-Tl random alloys
Part of Physical Review B. Condensed Matter and Materials Physics, 2010
Part of Physical Review B. Condensed Matter and Materials Physics, p. 113302, 2010
Static equation of state of bcc iron
Part of Physical Review B. Condensed Matter and Materials Physics, p. 132409, 2010
Theoretical elastic moduli of ferromagnetic bcc Fe alloys
Part of Journal of Physics, p. 275402, 2010
Magnetoelastic effects in Ni2Mn1+xGa1-x alloys from first-principles calculations
Part of Physical Review B. Condensed Matter and Materials Physics, 2010
Completeness of the exact muffin-tin orbitals: Application to hydrogenated alloys
Part of Physical Review B. Condensed Matter and Materials Physics, 2010
Part of Physical Review B. Condensed Matter and Materials Physics, 2010
Third element effect in the surface zone of Fe-Cr-Al alloys
Part of Physical Review B. Condensed Matter and Materials Physics, 2010
Part of Physical Review B. Condensed Matter and Materials Physics, 2010
Core-level shifts of the c(8 x 2)-reconstructed InAs(100) and InSb(100) surfaces
Part of Journal of Electron Spectroscopy and Related Phenomena, p. 52-57, 2010
Part of Physical Review B. Condensed Matter and Materials Physics, p. 184105, 2010
Part of Physical Review B. Condensed Matter and Materials Physics, p. 245305, 2010
Part of Corrosion Science, p. 3394-3404, 2010
Ab initio study of structural and magnetic properties of Si-doped Fe2P
Part of Physical Review B. Condensed Matter and Materials Physics, 2010
First-principles determination of the α-α' interfacial energy in Fe-Cr alloys
Part of Physical Review B. Condensed Matter and Materials Physics, p. 195103, 2010
A new material for hydrogen storage; ScAl0.8Mg0.2
Part of Journal of Solid State Chemistry, p. 3113-3117, 2009
Elastic constants and anisotropy in FeNi alloys at high pressures from first-principles calculations
Part of Physical Review B. Condensed Matter and Materials Physics, p. 214112, 2009
Stability in bcc Transition Metals: Madelung and Band-Energy Effects due to Alloying
Part of Physical Review Letters, p. 235501, 2009
Part of Physical Review B. Condensed Matter and Materials Physics, p. 205121, 2009
Tuning the surface chemistry of Fe-Cr by V doping
Part of Physical Review B. Condensed Matter and Materials Physics, p. 153403, 2009
Rare earth elements in alpha-Ti: A first-principles investigation
Part of Computational materials science, p. 1187-1191, 2009
Stability of body-centered cubic iron-magnesium alloys in the Earth's inner core
Part of Proceedings of the National Academy of Sciences of the United States of America, p. 15560-15562, 2009
Core-level shifts of InP(100)(2 x 4) surface: Theory and experiment
Part of Surface Science, p. 2664-2668, 2009
Ab initio calculations of elastic properties of bcc Fe-Mg and Fe-Cr random alloys
Part of Physical Review B. Condensed Matter and Materials Physics, p. 224201, 2009
Ab initio calculations of elastic properties of Ru1-xNixAl superalloys
Part of Applied Physics Letters, p. 161901, 2009
Magnetism-driven anomalous surface alloying between Cu and Cr
Part of Applied Physics Letters, p. 172507, 2009
Ab initio study of the elastic anomalies in Pd-Ag alloys
Part of Physical Review B. Condensed Matter and Materials Physics, 2009
Surface relaxation and stress for 5d transition metals
Part of Journal of Physics, 2009
Part of Physical Review B. Condensed Matter and Materials Physics, p. 144112, 2009
Stability and structure of rare-earth metal and Ba-induced reconstructions on a Si(100) surface
Part of Physical Review B. Condensed Matter and Materials Physics, p. 235307, 2009
Large magnetoelastic effects in paramagnetic stainless steels from first principles
Part of Physical Review B. Condensed Matter and Materials Physics, 2009
Ab initio study of the phase stability in paramagnetic duplex steel alloys
Part of Physical Review B. Condensed Matter and Materials Physics, 2009
Melting of Na at high pressure from ab initio calculations
Part of Physical Review B. Condensed Matter and Materials Physics, p. 132101, 2008
Part of Applied Physics Letters, p. 121902, 2008
On the surface relaxation of transition metals
Part of Philosophical Magazine, p. 2709-2714, 2008
An ab initio study of S-substituted iron-nickel-silicon alloy at the Earth's inner core pressure
Part of High Pressure Research, p. 437-441, 2008
Part of Applied Physics Letters, 2008
Exceptional surface stability in late transition metal alloys driven by lattice strain
Part of Physical Review B. Condensed Matter and Materials Physics, p. 121401, 2008
Anomalous bismuth-stabilized (2x1) reconstructions on GaAs(100) and InP(100) surfaces
Part of Physical Review Letters, 2008
Hardness and elastic properties of covalent/ionic solid solutions from first-principles theory
Part of Journal of Applied Physics, 2008
Stacking fault energy and magnetism in austenitic stainless steels
Part of Physica Scripta, 2008
Part of Physical Review B. Condensed Matter and Materials Physics, p. 195445, 2008
Part of Physical Review B. Condensed Matter and Materials Physics, p. 245302, 2008
Elastic properties of iron-rich hcp Fe-Mg alloys up to Earth's core pressures
Part of Earth and Planetary Science Letters, p. 221-225, 2008
Part of Physical Review B. Condensed Matter and Materials Physics, p. 195304, 2008
Anomalous surface relaxation in hcp transition metals
Part of Physical Review B. Condensed Matter and Materials Physics, p. 195414, 2008
Ab initio calculations of the elastic properties of ferropericlase Mg(1-x)Fe(x)O (x<=0.25)
Part of Physics of the Earth and Planetary Interiors, p. 177-185, 2007
Effect of Zr on the properties of (TiZr)Ni alloys from first-principles calculations
Part of Physical Review B. Condensed Matter and Materials Physics, p. 224201, 2007
Surface core-level shift of Pd at the AgcPd1-c(111) surface: Nonlinear subsurface effects
Part of Surface Science, p. 5419-5423, 2007
Elastic properties of Fe-Mn random alloys studied by ab initio calculations
Part of Applied Physics Letters, p. 191904, 2007
Surface core-level shifts of GaAs(100)(2x4) from first principles
Part of Physical Review B. Condensed Matter and Materials Physics, p. 115334, 2007
Body-centered cubic iron-nickel alloy in Earth's core
Part of Science, p. 1880-1883, 2007
Energy dependence of exact muffin-tin-orbital structure constants
Part of Physical Review B. Condensed Matter and Materials Physics, p. 115117, 2007
Predicting hardness of covalent/ionic solid solution from first-principles theory
Part of Applied Physics Letters, p. 121918, 2007
Theoretical evidence of the compositional threshold behavior of FeCr surfaces
Part of Physical Review B. Condensed Matter and Materials Physics, 2007
Temperature dependent elastic properties of alpha-beryllium from first principles
Part of Physical Review B. Condensed Matter and Materials Physics, p. 235109, 2007
Structural stability of beta-beryllium
Part of Physical Review B. Condensed Matter and Materials Physics, 2007
An atomistic approach to the initiation mechanism of galling
Part of Computational materials science, p. 193-197, 2006
Total energy calculations for systems with magnetic and chemical disorder
Part of Computational materials science, p. 1-5, 2006
Part of Acta Materialia, p. 3821-3826, 2006
Surface relaxation and surface stress of $4d$ transition metals
Part of Surface Science, p. 395-402, 2006
Thermaelastic properties of ramdom alloys from first-principles theory
Part of Phys. Rev. B, p. 104203, 2006
Thermo-elastic properties of random alloys from first-principles theory
Part of Phys. Rev. B, p. 104203, 2006
The chemical potential in surface segregation calculations: AgPd alloys
Part of Surface Science, p. 904-913, 2006
Ab initio calculations of elastic constants of the bcc V–Nb system at high pressures
Part of Journal of Physics and Chemistry of Solids, p. 2056-2064, 2006
Fermi surface nesting and pre-martensitic softening in V and Nb at high pressures
Part of J. Phys.: Condens. Matter, p. 5079-5085, 2006
Part of Physics of the Earth and Planetary Interiors, p. 108-116, 2006
Evidence of large magnetostructural effects in austenitic stainless steels
Part of Phys. Rev. Lett., p. 117210, 2006
Magnetism of (FeCo)Si alloys: Extreme sensitivity on crystal structure
Part of Physical Review B, 2006
Surface Energy and Stress Release by Layer Relaxation
Part of Physical Review B, p. 235423, 2005
Segregation at the PdAg(111) surface: Electronic structure calculations
Part of Physical Review B, 2005
Ab initio calculation of the elastic properties of Al_{1-x}Li_x (x\le 0.20) random alloys
Part of Physical Review B, 2005
Fully relativistic implementation of the Exact MT-orbitals method
Part of Physical Review B, 2005
Beating the miscibility barrier between iron and magnesium by high-pressure alloying
Part of Physical Review Letters, p. 245502, 2005
Ab initio calculation of elastic properties of solid He under pressure
Part of Physical Review B, p. 172102, 2005
First-principles phase diagram of the Ce-Th system
Part of Phys. Rev. B, p. 224210, 2004
Austenitic stainless steel from quantum mechanical calculations
Part of Adv. Eng. Mat., p. 228, 2004
Oxidation of plutonium dioxide
Part of Nature Materials, p. 225, 2004
Electronic and magnetic properties of bulk and (100) and (111) surfaces of MnPt3: An ab initio study
Part of Phys. Rev. B, 2004
Anomalous behaviour of lattice parameters and elastic contants in hcp Ag-Zn alloys
Part of Phys. Rev. B, 2004
Fist-principles elastic constants and phonons of delta-Pu
Part of Phys. Rev. B, 2004
Ab initio formation energies of Fe–Cr alloys
Part of Journal of Nuclear Materials, p. 84-90, 2003
Calculation of surface stress for fcc transition metals
Part of Physical Review B Condensed Matter, p. 245417, 2003
Part of Nature, p. 58-61, 2003
Stainless steel optimization from quantum mechanical calculations
Part of Nature Materials, p. 25-28, 2003
Chemical composition-elastic property maps of austenitic stainless steels
Part of Solid State Sciences, p. 931-936, 2003
Ab initio electronic structure calculations of correlated
Part of Phys. Rev. B, p. 235106, 2003
Theoretical study of the high pressure structure of ScAlO_3 perovsikte
Part of Journal of Geophysical Research, 2002
Phase stability of Li(Mn_{100-x}Co_x)O_2 oxides: an ab initio study
Part of Solid State Ionics, p. 209-215, 2002
Model structure of perovskites: cubic-orthorhombic phase transition
Part of Comp. Mat. Sci., p. 615-621, 2002
Low-temperature crystal structure of CaSiO_3 perovskite
Part of Phys. Rev. B, p. 193107, 2002
Elastic anomalies in Ag-Zn alloys
Part of Phys. Rev. B, 2002
Part of Materials Today: Review Features, 2002
Origin of octahedral tilting in orthorhombic perovskites
Part of Phys. Rev. B, 2002
Anisotropic lattice distortions in random alloys from first-principles theory - art. no. 156401
Part of PHYSICAL REVIEW LETTERS, p. 6401-+ Language: English, 2001
Metal surfaces: Surface, step and kink formation energies
Part of Physica status solidi (b), p. 405-418, 2000
Steps, kinks, and segregation at metallic surfaces
Part of PROGRESS IN SURFACE SCIENCE, p. 193-198 Language: English, 2000
Size-dependent paramagnetic-ferromagnetic phase transition in palladium clusters
Part of PHYSICAL REVIEW B, 2000
Exchange energy in the local Airy gas approximation
Part of PHYSICAL REVIEW B, p. 10046-10050 Language: English, 2000
Local kinetic-energy density of the Airy gas - art. no. 052511
Part of PHYSICAL REVIEW A, p. 2511-+ Language: English, 2000
Stability of fcc (110) transition and noble metal surfaces
Part of COMPUTATIONAL MATERIALS SCIENCE, p. 156-159 Language: English, 2000
Application of the exact muffin-tin orbitals theory: the spherical cell approximation
Part of COMPUTATIONAL MATERIALS SCIENCE, p. 24-38 Language: English, 2000
Articles, review/survey
Elasticity of high-entropy alloys from ab initio theory
Part of Journal of Materials Research, p. 2938-2953, 2018
Kohn Anomaly and Phase Stability in Group VB Transition Metals
Part of Computation, 2018
Chapters in book
Applications of coherent potential approximation to HEAs
Part of High-Entropy Alloys, p. 299-332, Springer, 2016
Coherent Potential Approximation within the Exact Muffin-Tin Orbitals Theory
Part of Complex Inorganic Solids. Structural, Stability, and Magnetic properties of Alloys, p. 339-352, Springer Verlag Berlin, 2005
Quantum-mechanical description of substitutional random alloys
Part of Recent Research Developments in Physics, p. 103-140, 2004
Ab initio study of stability of surfaces and nanostructures
Part of Atomistic Aspects of Epitaxial Growth, p. 327-335, 2002
Conference papers
Deformation Properties of Austenitic Stainless Steels with Different Stacking Fault Energies
Part of THERMEC 2018, p. 190-197, 2018
Part of 2015 IEEE Magnetics Conference (INTERMAG), 2015
The orthorhombic phase of CaSiO_ perovskite
Part of Mat. Res. Soc. Symp. Proc. Vol 718, 2002