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Understanding Anharmonicity in fcc Materials: From its Origin to ab initio Strategies beyond the Quasiharmonic Approximation

Physical review letters, 2015-05, Vol.114 (19), p.195901-195901, Article 195901

2015

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Breakdown of the Arrhenius Law in Describing Vacancy Formation Energies: The Importance of Local Anharmonicity Revealed by Ab initio Thermodynamics

Physical review. X, 2014-02, Vol.4 (1), p.011018, Article 011018

2014

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Cementite decomposition in 100Cr6 bearing steel during high-pressure torsion: Influence of precipitate composition, size, morphology and matrix hardness

Materials science & engineering. A, Structural materials : properties, microstructure and processing, 2022-01, Vol.833, p.142372, Article 142372

2022

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Strengthening and strain hardening mechanisms in a precipitation-hardened high-Mn lightweight steel

Acta materialia, 2017-11, Vol.140, p.258-273

2017

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Temperature dependent magnon-phonon coupling in bcc Fe from theory and experiment

Physical review letters, 2014-10, Vol.113 (16), p.165503-165503

2014

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Robust Bain distortion in the premartensite phase of a platinum-substituted Ni2MnGa magnetic shape memory alloy

Nature communications, 2017-10, Vol.8 (1), p.1-10, Article 1006

2017

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Vacancy formation energies in fcc metals: Influence of exchange-correlation functionals and correction schemes

Physical review. B, Condensed matter and materials physics, 2012-04, Vol.85 (14), Article 144118

2012

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Ab Initio Based Understanding of the Segregation and Diffusion Mechanisms of Hydrogen in Steels

JOM (1989), 2014-08, Vol.66 (8), p.1399-1405

2014

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Combined atom probe tomography and density functional theory investigation of the Al off-stoichiometry of κ-carbides in an austenitic Fe–Mn–Al–C low density steel

Acta materialia, 2016-03, Vol.106, p.229-238

2016

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Atomic scale configuration of planar defects in the Nb-rich C14 Laves phase NbFe2

Acta materialia, 2020-01, Vol.183, p.362-376

2020

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Ab initio Prediction of Martensitic and Intermartensitic Phase Boundaries in Ni-Mn-Ga

Physical review letters, 2016-01, Vol.116 (2), p.025503-025503, Article 025503

2016

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Influence of magnetic excitations on the phase stability of metals and steels

Current opinion in solid state & materials science, 2016-04, Vol.20 (2), p.77-84

2016

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The impact of carbon and oxygen in alpha-titanium: ab initio study of solution enthalpies and grain boundary segregation

Journal of physics. Condensed matter, 2016-09, Vol.28 (38), p.385001-385001

2016

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Advancing density functional theory to finite temperatures: methods and applications in steel design

Journal of physics. Condensed matter, 2012-02, Vol.24 (5), p.053202-31

2012

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Role of disorder when upscaling magnetocaloric Ni-Co-Mn-Al Heusler alloys from thin films to ribbons

Scientific reports, 2018-06, Vol.8 (1), p.9147-10, Article 9147

2018

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Understanding the phase transitions of the Ni2MnGa magnetic shape memory system from first principles

Physical review letters, 2009-01, Vol.102 (3), p.035702-035702

2009

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Random phase approximation up to the melting point: Impact of anharmonicity and nonlocal many-body effects on the thermodynamics of Au

Physical review. B, Condensed matter and materials physics, 2015-05, Vol.91 (20), Article 201103

2015

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Impact of nanodiffusion on the stacking fault energy in high-strength steels

Acta materialia, 2014-08, Vol.75, p.147-155

2014

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Designing Heusler nanoprecipitates by elastic misfit stabilization in Fe–Mn maraging steels

Acta materialia, 2014-09, Vol.76, p.94-105

2014

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Formation energies of point defects at finite temperatures

Physica Status Solidi (b), 2011-06, Vol.248 (6), p.1295-1308

2011

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Thermodynamic modeling of chromium: strong and weak magnetic coupling

Journal of physics. Condensed matter, 2013-10, Vol.25 (42), p.425401

2013

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ICME for Crashworthiness of TWIP Steels: From Ab Initio to the Crash Performance

JOM (1989), 2015-01, Vol.67 (1), p.120-128

2015

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Impact of local magnetism on stacking fault energies: A first-principles investigation for fcc iron

Physical review. B, 2016-06, Vol.93 (21), Article 214115

2016

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Ab initio study of H-vacancy interactions in fcc metals: Implications for the formation of superabundant vacancies

Physical review. B, Condensed matter and materials physics, 2014-04, Vol.89 (14), Article 144108

2014

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First-principles study of the thermodynamic and elastic properties of eutectic Fe–Ti alloys

Acta materialia, 2012-02, Vol.60 (4), p.1594-1602

2012

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Understanding Anharmonicity in fcc Materials: From its Origin to ab initio Strategies beyond the Quasiharmonic Approximation

Breakdown of the Arrhenius Law in Describing Vacancy Formation Energies: The Importance of Local Anharmonicity Revealed by Ab initio Thermodynamics

Cementite decomposition in 100Cr6 bearing steel during high-pressure torsion: Influence of precipitate composition, size, morphology and matrix hardness

Strengthening and strain hardening mechanisms in a precipitation-hardened high-Mn lightweight steel

Temperature dependent magnon-phonon coupling in bcc Fe from theory and experiment

Robust Bain distortion in the premartensite phase of a platinum-substituted Ni2MnGa magnetic shape memory alloy

Vacancy formation energies in fcc metals: Influence of exchange-correlation functionals and correction schemes

Ab Initio Based Understanding of the Segregation and Diffusion Mechanisms of Hydrogen in Steels

Combined atom probe tomography and density functional theory investigation of the Al off-stoichiometry of κ-carbides in an austenitic Fe–Mn–Al–C low density steel

Atomic scale configuration of planar defects in the Nb-rich C14 Laves phase NbFe2

Ab initio Prediction of Martensitic and Intermartensitic Phase Boundaries in Ni-Mn-Ga

Influence of magnetic excitations on the phase stability of metals and steels

The impact of carbon and oxygen in alpha-titanium: ab initio study of solution enthalpies and grain boundary segregation

Advancing density functional theory to finite temperatures: methods and applications in steel design

Role of disorder when upscaling magnetocaloric Ni-Co-Mn-Al Heusler alloys from thin films to ribbons

Understanding the phase transitions of the Ni2MnGa magnetic shape memory system from first principles

Random phase approximation up to the melting point: Impact of anharmonicity and nonlocal many-body effects on the thermodynamics of Au

Impact of nanodiffusion on the stacking fault energy in high-strength steels

Designing Heusler nanoprecipitates by elastic misfit stabilization in Fe–Mn maraging steels

Formation energies of point defects at finite temperatures

Thermodynamic modeling of chromium: strong and weak magnetic coupling

ICME for Crashworthiness of TWIP Steels: From Ab Initio to the Crash Performance

Impact of local magnetism on stacking fault energies: A first-principles investigation for fcc iron

Ab initio study of H-vacancy interactions in fcc metals: Implications for the formation of superabundant vacancies

First-principles study of the thermodynamic and elastic properties of eutectic Fe–Ti alloys

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