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Surface energetics of AlxTi1-xN alloys

Computational materials science, 2020-10, Vol.183, Article 109813

2020

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Strong impact of spin fluctuations on the antiphase boundaries of weak itinerant ferromagnetic Ni3Al

Acta materialia, 2023-08, Vol.255, Article 118986

2023

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Adsorption and Dissociation of O2 on Pt−Co and Pt−Fe Alloys

Journal of the American Chemical Society, 2004-04, Vol.126 (14), p.4717-4725

2004

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CALPHAD modeling based on Gibbs energy functions from zero kevin and improved magnetic model: A case study on the Cr–Ni system

Calphad, 2021-06, Vol.73, p.102268, Article 102268

2021

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Temperature dependence of the stacking-fault Gibbs energy for Al, Cu, and Ni

Physical review. B, 2018-12, Vol.98 (22), p.224106, Article 224106

2018

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Ab initio surface free energies of tungsten with full account of thermal excitations

Physical review. B, 2022, Vol.105 (4), Article 045403

2022

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Deformation Microstructure and Deformation-Induced Martensite in Austenitic Fe-Cr-Ni Alloys Depending on Stacking Fault Energy

Metallurgical and materials transactions. A, Physical metallurgy and materials science, 2017-01, Vol.48 (1), p.1-7

2017

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Ab-initio search for cohesion-enhancing solute elements at grain boundaries in molybdenum and tungsten

International journal of refractory metals & hard materials, 2016-11, Vol.60, p.75-81

2016

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Anderson transition in stoichiometric Fe2VAl: high thermoelectric performance from impurity bands

Nature communications, 2022-06, Vol.13 (1), p.3599-3599, Article 3599

2022

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On the energetics of the cubic-to-hexagonal transformations in TiAl plus Mo alloys

Acta materialia, 2022-11, Vol.240

2022

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Structural vacancies in (Ti,Al)N: An ab initio study

Physical review materials, 2022, Vol.6 (1), Article 013803

2022

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Phase diagram and oxygen–vacancy ordering in the CeO2–Gd2O3 system: a theoretical study

Physical chemistry chemical physics : PCCP, 2018, Vol.20 (17), p.11805-11818

2018

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Structural stability and mechanical properties of TiAl plus Mo alloys: A comprehensive ab initio study

Acta materialia, 2021-12, Vol.221, p.117427

2021

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Towards predictive simulations of spinodal decomposition in Fe-Cr alloys

Computational materials science, 2022-02, Vol.202, p.110955, Article 110955

2022

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Short-range order in face-centered cubic VCoNi alloys

Physical review materials, 2020-11, Vol.4 (11), Article 113802

2020

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Influence of composition and oxygen-vacancy ordering on lattice parameter and elastic moduli of Ce1-xGdxO2-x/2: A theoretical study

Scripta materialia, 2019-01, Vol.158, p.126-130

2019

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Performance of the standard exchange-correlation functionals in predicting melting properties fully from first principles: Application to Al and magnetic Ni

Physical review. B, 2020-04, Vol.101 (14), p.1, Article 144108

2020

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Ab initio simulations of the surface free energy of TiN(001)

Physical review. B, 2021-05, Vol.103 (19), p.1, Article 195428

2021

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Ordering and phase separation in Gd-doped ceria: a combined DFT, cluster expansion and Monte Carlo study

Physical chemistry chemical physics : PCCP, 2017, Vol.19 (39), p.26606-26620

2017

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Stacking-fault energy and anti-Invar effect in Fe-Mn alloy from first principles

Physical review. B, Condensed matter and materials physics, 2012-08, Vol.86 (6), p.060201, Article 060201

2012

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Accurate ab initio modeling of solid solution strengthening in high entropy alloys

Physical review materials, 2022-10, Vol.6 (10), Article 103602

2022

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Phase diagram and oxygen-vacancy ordering in the CeO 2 -Gd 2 O 3 system: a theoretical study

Physical chemistry chemical physics : PCCP, 2018-05, Vol.20 (17), p.11805-11818

2018

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Single-site mean-field approach to thermal defects in binary ordered alloys

Philosophical magazine (Abingdon, England), 2014-04, Vol.94 (11), p.1192-1201

Ruban, Andrei V.

2014

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Multi-length scale modeling of martensitic transformations in stainless steels

Acta materialia, 2012-11, Vol.60 (19), p.6508-6517

2012

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Temperature dependence of (111) and (110) ceria surface energy

Physical review. B, 2023, Vol.107 (3), Article 035407

2023

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Surface energetics of AlxTi1-xN alloys

Strong impact of spin fluctuations on the antiphase boundaries of weak itinerant ferromagnetic Ni3Al

Adsorption and Dissociation of O2 on Pt−Co and Pt−Fe Alloys

CALPHAD modeling based on Gibbs energy functions from zero kevin and improved magnetic model: A case study on the Cr–Ni system

Temperature dependence of the stacking-fault Gibbs energy for Al, Cu, and Ni

Ab initio surface free energies of tungsten with full account of thermal excitations

Deformation Microstructure and Deformation-Induced Martensite in Austenitic Fe-Cr-Ni Alloys Depending on Stacking Fault Energy

Ab-initio search for cohesion-enhancing solute elements at grain boundaries in molybdenum and tungsten

Anderson transition in stoichiometric Fe2VAl: high thermoelectric performance from impurity bands

On the energetics of the cubic-to-hexagonal transformations in TiAl plus Mo alloys

Structural vacancies in (Ti,Al)N: An ab initio study

Phase diagram and oxygen–vacancy ordering in the CeO2–Gd2O3 system: a theoretical study

Structural stability and mechanical properties of TiAl plus Mo alloys: A comprehensive ab initio study

Towards predictive simulations of spinodal decomposition in Fe-Cr alloys

Short-range order in face-centered cubic VCoNi alloys

Influence of composition and oxygen-vacancy ordering on lattice parameter and elastic moduli of Ce1-xGdxO2-x/2: A theoretical study

Performance of the standard exchange-correlation functionals in predicting melting properties fully from first principles: Application to Al and magnetic Ni

Ab initio simulations of the surface free energy of TiN(001)

Ordering and phase separation in Gd-doped ceria: a combined DFT, cluster expansion and Monte Carlo study

Stacking-fault energy and anti-Invar effect in Fe-Mn alloy from first principles

Accurate ab initio modeling of solid solution strengthening in high entropy alloys

Phase diagram and oxygen-vacancy ordering in the CeO 2 -Gd 2 O 3 system: a theoretical study

Single-site mean-field approach to thermal defects in binary ordered alloys

Multi-length scale modeling of martensitic transformations in stainless steels

Temperature dependence of (111) and (110) ceria surface energy

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