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Ab initio thermodynamics of the CoCrFeMnNi high entropy alloy: Importance of entropy contributions beyond the configurational one

Acta materialia, 2015-11, Vol.100, p.90-97

2015

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Development and application of a Ni-Ti interatomic potential with high predictive accuracy of the martensitic phase transition

Physical review. B, Condensed matter and materials physics, 2015-10, Vol.92 (13), Article 134107

2015

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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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Atomic scale processes of phase transformations in nanocrystalline NiTi shape-memory alloys

Acta materialia, 2017-01, Vol.123, p.90-101

2017

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Basal and non-basal dislocation slip in Mg–Y

Materials science & engineering. A, Structural materials : properties, microstructure and processing, 2013-08, Vol.576, p.61-68

2013

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Impact of lattice relaxations on phase transitions in a high-entropy alloy studied by machine-learning potentials

npj computational materials, 2019-05, Vol.5 (1), Article 55

2019

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The Basics of Electronic Structure Theory for Periodic Systems

Frontiers in chemistry, 2019-03, Vol.7, p.106-106

2019

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Large anisotropic adatom kinetics on nonpolar GaN surfaces: Consequences for surface morphologies and nanowire growth

Physical review. B, Condensed matter and materials physics, 2009-06, Vol.79 (24), Article 241308

2009

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Ultrastrong Medium‐Entropy Single‐Phase Alloys Designed via Severe Lattice Distortion

Advanced materials (Weinheim), 2019-02, Vol.31 (8), p.e1807142-n/a

2019

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A first principles investigation of zinc induced embrittlement at grain boundaries in bcc iron

Acta materialia, 2015-05, Vol.90, p.69-76

2015

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Density functional theory in materials science

Wiley interdisciplinary reviews. Computational molecular science, 2013-09, Vol.3 (5), p.438-448

2013

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Beyond Solid Solution High‐Entropy Alloys: Tailoring Magnetic Properties via Spinodal Decomposition

Advanced functional materials, 2021-02, Vol.31 (7), p.n/a

2021

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Comparative analysis of surface phase diagrams in aqueous environment: Implicit vs explicit solvation models

The Journal of chemical physics, 2024-04, Vol.160 (16)

2024

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Multiscale description of carbon-supersaturated ferrite in severely drawn pearlitic wires

Acta materialia, 2016-06, Vol.111, p.321-334

2016

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Improved method of calculating ab initio high-temperature thermodynamic properties with application to ZrC

Physical review. B, Condensed matter and materials physics, 2015-06, Vol.91 (21), Article 214311

2015

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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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Phonon Lifetimes throughout the Brillouin Zone at Elevated Temperatures from Experiment and Ab Initio

Physical review letters, 2019-12, Vol.123 (23), p.235501-235501, Article 235501

2019

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Structural stability and thermodynamics of CrN magnetic phases from ab initio calculations and experiment

Physical review. B, Condensed matter and materials physics, 2014-11, Vol.90 (18), Article 184102

2014

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Laterally Resolved Free Energy Profiles and Vibrational Spectra of Chemisorbed H Atoms on Pt(111)

Journal of chemical theory and computation, 2024-03, Vol.20 (5), p.2192-2201

2024

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From electronic structure to phase diagrams: A bottom-up approach to understand the stability of titanium–transition metal alloys

Acta materialia, 2016-07, Vol.113, p.311-319

2016

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Mechanism of collective interstitial ordering in Fe-C alloys

Nature materials, 2020-08, Vol.19 (8), p.849-854

2020

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Impact of Chemical Fluctuations on Stacking Fault Energies of CrCoNi and CrMnFeCoNi High Entropy Alloys from First Principles

Entropy (Basel, Switzerland), 2018-08, Vol.20 (9), p.655

2018

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A machine learning approach to model solute grain boundary segregation

npj computational materials, 2018-11, Vol.4 (1), p.1-8, Article 64

2018

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Revealing the Design Principles of High-Performance Biological Composites Using Ab initio and Multiscale Simulations: The Example of Lobster Cuticle

Advanced materials (Weinheim), 2010-01, Vol.22 (4), p.519-526

2010

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Deformation-Induced Martensite: A New Paradigm for Exceptional Steels

Advanced materials (Weinheim), 2016-09, Vol.28 (35), p.7753-7757

2016

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Ab initio thermodynamics of the CoCrFeMnNi high entropy alloy: Importance of entropy contributions beyond the configurational one

Development and application of a Ni-Ti interatomic potential with high predictive accuracy of the martensitic phase transition

First-principles calculations for point defects in solids

Atomic scale processes of phase transformations in nanocrystalline NiTi shape-memory alloys

Basal and non-basal dislocation slip in Mg–Y

Impact of lattice relaxations on phase transitions in a high-entropy alloy studied by machine-learning potentials

The Basics of Electronic Structure Theory for Periodic Systems

Large anisotropic adatom kinetics on nonpolar GaN surfaces: Consequences for surface morphologies and nanowire growth

Ultrastrong Medium‐Entropy Single‐Phase Alloys Designed via Severe Lattice Distortion

A first principles investigation of zinc induced embrittlement at grain boundaries in bcc iron

Density functional theory in materials science

Beyond Solid Solution High‐Entropy Alloys: Tailoring Magnetic Properties via Spinodal Decomposition

Comparative analysis of surface phase diagrams in aqueous environment: Implicit vs explicit solvation models

Multiscale description of carbon-supersaturated ferrite in severely drawn pearlitic wires

Improved method of calculating ab initio high-temperature thermodynamic properties with application to ZrC

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

Phonon Lifetimes throughout the Brillouin Zone at Elevated Temperatures from Experiment and Ab Initio

Structural stability and thermodynamics of CrN magnetic phases from ab initio calculations and experiment

Laterally Resolved Free Energy Profiles and Vibrational Spectra of Chemisorbed H Atoms on Pt(111)

From electronic structure to phase diagrams: A bottom-up approach to understand the stability of titanium–transition metal alloys

Mechanism of collective interstitial ordering in Fe-C alloys

Impact of Chemical Fluctuations on Stacking Fault Energies of CrCoNi and CrMnFeCoNi High Entropy Alloys from First Principles

A machine learning approach to model solute grain boundary segregation

Revealing the Design Principles of High-Performance Biological Composites Using Ab initio and Multiscale Simulations: The Example of Lobster Cuticle

Deformation-Induced Martensite: A New Paradigm for Exceptional Steels

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