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Philosophical transactions of the Royal Society of London. Series A: Mathematical, physical, and engineering sciences, 2017-07, Vol.375 (2098), p.20160402-20160402

2017

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Structural transformations among austenite, ferrite and cementite in Fe–C alloys: A unified theory based on ab initio simulations

Acta materialia, 2015-10, Vol.99, p.281-289

2015

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Constrained incipient phase transformation in Ni-Mn-Ga films: A small-scale design challenge

Materials & design, 2023-09, Vol.233, p.112259, Article 112259

2023

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A Combined Experimental and First-Principles Based Assessment of Finite-Temperature Thermodynamic Properties of Intermetallic Al3Sc

Materials, 2021-04, Vol.14 (8), p.1837

2021

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The effect of Laves phases and nano-precipitates on the electrochemical corrosion resistance of Mg-Al-Ca alloys under alkaline conditions

Journal of magnesium and alloys, 2024-06, Vol.12 (6), p.2447-2461

2024

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Quantification of electronic and magnetoelastic mechanisms of first-order magnetic phase transitions from first principles: application to caloric effects in La(Fe x Si 1−x )13

JPhys Energy, 2023-07, Vol.5 (3), p.34004

2023

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Unfolding the complexity of phonon quasi-particle physics in disordered materials

npj computational materials, 2020-01, Vol.6 (1), Article 4

2020

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The Role of κ-Carbides as Hydrogen Traps in High-Mn Steels

Metals (Basel ), 2017-07, Vol.7 (7), p.264

2017

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Ab Initio-Based Prediction of Phase Diagrams: Application to Magnetic Shape Memory Alloys

Advanced engineering materials, 2012-08, Vol.14 (8), p.547-561

2012

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Atomic structures of twin boundaries in hexagonal close-packed metallic crystals with particular focus on Mg

npj computational materials, 2017-02, Vol.3 (1), p.1-7, Article 6

2017

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Multiscale Modelling of Hydrogen Transport and Segregation in Polycrystalline Steels

Metals (Basel ), 2018-06, Vol.8 (6), p.430

2018

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Polarization effects due to thickness fluctuations in nonpolar InGaN/GaN quantum wells

Applied physics letters, 2013-08, Vol.103 (7)

2013

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Interplay between Coulomb interaction and quantum-confined Stark-effect in polar and nonpolar wurtzite InN/GaN quantum dots

The European physical journal. B, Condensed matter physics, 2013-11, Vol.86 (11), Article 449

2013

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Precipitate-induced nonlinearities of diffusion along grain boundaries in Al-based alloys

Physical review materials, 2018-07, Vol.2 (7), Article 073801

2018

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Growth process, characterization, and modeling of electronic properties of coupled InAsSbP nanostructures

Journal of applied physics, 2011-08, Vol.110 (4), p.043708-043708-6

2011

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Interplay between interstitial displacement and displacive lattice transformations

Physical review. B, 2016-09, Vol.94 (10), Article 104109

2016

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Spin excitations and the Fermi surface of superconducting FeS

npj quantum materials, 2017-03, Vol.2 (1), p.1-9, Article 14

2017

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Thickness dependent exchange bias in martensitic epitaxial Ni-Mn-Sn thin films

AIP advances, 2013-12, Vol.3 (12), p.122112-122112-9

2013

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First-principles calculations for point defects in solids

Reviews of modern physics, 2014-03, Vol.86 (1), p.253-305

2014

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Ab initio simulation of hydrogen-induced decohesion in cementite-containing microstructures

Acta materialia, 2018-05, Vol.150, p.53-58

2018

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Hydrogen trapping and embrittlement in high-strength Al alloys

Density functional theory in materials science

Mechanism of collective interstitial ordering in Fe-C alloys

Revealing the strain-hardening behavior of twinning-induced plasticity steels: Theory, simulations, experiments

Calculating free energies of point defects from ab initio

Hydrogen behaviour at twist {110} grain boundaries in α-Fe

Structural transformations among austenite, ferrite and cementite in Fe–C alloys: A unified theory based on ab initio simulations

Constrained incipient phase transformation in Ni-Mn-Ga films: A small-scale design challenge

A Combined Experimental and First-Principles Based Assessment of Finite-Temperature Thermodynamic Properties of Intermetallic Al3Sc

The effect of Laves phases and nano-precipitates on the electrochemical corrosion resistance of Mg-Al-Ca alloys under alkaline conditions

Quantification of electronic and magnetoelastic mechanisms of first-order magnetic phase transitions from first principles: application to caloric effects in La(Fe x Si 1−x )13

Unfolding the complexity of phonon quasi-particle physics in disordered materials

The Role of κ-Carbides as Hydrogen Traps in High-Mn Steels

Ab Initio-Based Prediction of Phase Diagrams: Application to Magnetic Shape Memory Alloys

Atomic structures of twin boundaries in hexagonal close-packed metallic crystals with particular focus on Mg

Multiscale Modelling of Hydrogen Transport and Segregation in Polycrystalline Steels

Polarization effects due to thickness fluctuations in nonpolar InGaN/GaN quantum wells

Interplay between Coulomb interaction and quantum-confined Stark-effect in polar and nonpolar wurtzite InN/GaN quantum dots

Precipitate-induced nonlinearities of diffusion along grain boundaries in Al-based alloys

Growth process, characterization, and modeling of electronic properties of coupled InAsSbP nanostructures

Interplay between interstitial displacement and displacive lattice transformations

Spin excitations and the Fermi surface of superconducting FeS

Thickness dependent exchange bias in martensitic epitaxial Ni-Mn-Sn thin films

First-principles calculations for point defects in solids

Ab initio simulation of hydrogen-induced decohesion in cementite-containing microstructures

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