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Extracting dislocations and non-dislocation crystal defects from atomistic simulation data

Modelling and simulation in materials science and engineering, 2010-12, Vol.18 (8), p.085001

2010

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Microstructure formation of metallic nanoglasses: Insights from molecular dynamics simulations

Acta materialia, 2018-02, Vol.145, p.322-330

2018

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Role of intrinsic defects in cubic NaNbO3: A computational study based on hybrid density-functional theory

Journal of applied physics, 2022-03, Vol.131 (12)

2022

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Mechanisms of aging and fatigue in ferroelectrics

Materials science & engineering. B, Solid-state materials for advanced technology, 2015-02, Vol.192, p.52-82

2015

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Computational study of crystalline and glassy lithium thiophosphates: Structure, thermodynamic stability and transport properties

Journal of power sources, 2020-12, Vol.478, p.229041, Article 229041

2020

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Local segregation versus irradiation effects in high-entropy alloys: Steady-state conditions in a driven system

Journal of applied physics, 2017-09, Vol.122 (10)

2017

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Size-Dependent Lattice Expansion in Nanoparticles: Reality or Anomaly?

Chemphyschem, 2012-07, Vol.13 (10), p.2443-2454

2012

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Reaction and Space Charge Layer Formation at the LiCoO2–LiPON Interface: Insights on Defect Formation and Ion Energy Level Alignment by a Combined Surface Science–Simulation Approach

Chemistry of materials, 2017-09, Vol.29 (18), p.7675-7685

2017

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Dislocation detection algorithm for atomistic simulations

Modelling and simulation in materials science and engineering, 2010-03, Vol.18 (2), p.025016

2010

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Engineering the Site‐Disorder and Lithium Distribution in the Lithium Superionic Argyrodite Li6PS5Br

Advanced energy materials, 2021-02, Vol.11 (5), p.n/a

2021

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Solid solution hardening in CrMnFeCoNi-based high entropy alloy systems studied by a combinatorial approach

Journal of materials research, 2021-06, Vol.36 (12), p.2558-2570

2021

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Diffusion of zinc vacancies and interstitials in zinc oxide

Applied physics letters, 2006-05, Vol.88 (20), p.201918-201918-3

2006

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The origin of jerky dislocation motion in high-entropy alloys

Nature communications, 2022-08, Vol.13 (1), p.4777-4777, Article 4777

2022

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Thermodynamics and kinetics of the copper vacancy in CuInSe2, CuGaSe2, CuInS2, and CuGaS2 from screened-exchange hybrid density functional theory

Journal of applied physics, 2010-07, Vol.108 (2)

2010

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Grain boundary structure and mobility in high-entropy alloys: A comparative molecular dynamics study on a Σ11 symmetrical tilt grain boundary in face-centered cubic CuNiCoFe

Acta materialia, 2020-03, Vol.186, p.11-19

2020

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Diffusion of yttrium in bcc-iron studied by kinetic Monte Carlo simulations

Journal of nuclear materials, 2017-10, Vol.494, p.157-164

2017

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Thermodynamics of mono- and di-vacancies in barium titanate

Journal of applied physics, 2007-10, Vol.102 (8), p.084111-084111-8

2007

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A machine-learned interatomic potential for silica and its relation to empirical models

npj computational materials, 2022-04, Vol.8 (1), p.1-12, Article 90

2022

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Rapid Crystallization and Kinetic Freezing of Site-Disorder in the Lithium Superionic Argyrodite Li6PS5Br

Chemistry of materials, 2019-12, Vol.31 (24), p.10178-10185

2019

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Modelling atomic and nanoscale structure in the silicon-oxygen system through active machine learning

Nature communications, 2024-03, Vol.15 (1), p.1927-1927, Article 1927

2024

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Tailoring high-energy storage NaNbO3-based materials from antiferroelectric to relaxor states

Nature communications, 2023-03, Vol.14 (1), p.1525-1525, Article 1525

2023

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Structure, stability and mechanical properties of internal interfaces in Cu64Zr36 nanoglasses studied by MD simulations

Acta materialia, 2011-10, Vol.59 (17), p.6588-6593

2011

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Local Structural Investigations, Defect Formation, and Ionic Conductivity of the Lithium Ionic Conductor Li4P2S6

Chemistry of materials, 2016-12, Vol.28 (23), p.8764-8773

2016

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Competing deformation mechanisms in nanocrystalline metals and alloys: Coupled motion versus grain boundary sliding

Acta materialia, 2012-10, Vol.60 (17), p.6076-6085

2012

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Influence of solutes on the competition between mesoscopic grain boundary sliding and coupled grain boundary motion

Scripta materialia, 2012-03, Vol.66 (5), p.315-317

2012

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Extracting dislocations and non-dislocation crystal defects from atomistic simulation data

Microstructure formation of metallic nanoglasses: Insights from molecular dynamics simulations

Role of intrinsic defects in cubic NaNbO3: A computational study based on hybrid density-functional theory

Mechanisms of aging and fatigue in ferroelectrics

Computational study of crystalline and glassy lithium thiophosphates: Structure, thermodynamic stability and transport properties

Local segregation versus irradiation effects in high-entropy alloys: Steady-state conditions in a driven system

Size-Dependent Lattice Expansion in Nanoparticles: Reality or Anomaly?

Reaction and Space Charge Layer Formation at the LiCoO2–LiPON Interface: Insights on Defect Formation and Ion Energy Level Alignment by a Combined Surface Science–Simulation Approach

Dislocation detection algorithm for atomistic simulations

Engineering the Site‐Disorder and Lithium Distribution in the Lithium Superionic Argyrodite Li6PS5Br

Solid solution hardening in CrMnFeCoNi-based high entropy alloy systems studied by a combinatorial approach

Diffusion of zinc vacancies and interstitials in zinc oxide

The origin of jerky dislocation motion in high-entropy alloys

Thermodynamics and kinetics of the copper vacancy in CuInSe2, CuGaSe2, CuInS2, and CuGaS2 from screened-exchange hybrid density functional theory

Grain boundary structure and mobility in high-entropy alloys: A comparative molecular dynamics study on a Σ11 symmetrical tilt grain boundary in face-centered cubic CuNiCoFe

Diffusion of yttrium in bcc-iron studied by kinetic Monte Carlo simulations

Thermodynamics of mono- and di-vacancies in barium titanate

A machine-learned interatomic potential for silica and its relation to empirical models

Rapid Crystallization and Kinetic Freezing of Site-Disorder in the Lithium Superionic Argyrodite Li6PS5Br

Modelling atomic and nanoscale structure in the silicon-oxygen system through active machine learning

Tailoring high-energy storage NaNbO3-based materials from antiferroelectric to relaxor states

Structure, stability and mechanical properties of internal interfaces in Cu64Zr36 nanoglasses studied by MD simulations

Local Structural Investigations, Defect Formation, and Ionic Conductivity of the Lithium Ionic Conductor Li4P2S6

Competing deformation mechanisms in nanocrystalline metals and alloys: Coupled motion versus grain boundary sliding

Influence of solutes on the competition between mesoscopic grain boundary sliding and coupled grain boundary motion

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