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Atomistic simulations to study point defect dynamics in bi-crystalline niobium

Materials chemistry and physics, 2020-11, Vol.255, p.123628, Article 123628

2020

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Synchronous Passivation of Defects with Low Formation Energies via Terdentate Anchoring Enabling High Performance Perovskite Solar Cells with Efficiency over 24

Advanced functional materials, 2022-06, Vol.32 (24), p.n/a

2022

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A comprehensive first-principles study of pure elements: Vacancy formation and migration energies and self-diffusion coefficients

Acta materialia, 2016-05, Vol.109 (C), p.128-141

2016

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High Power Factor and Enhanced Thermoelectric Performance in Sc and Bi Codoped GeTe: Insights into the Hidden Role of Rhombohedral Distortion Degree

Advanced energy materials, 2020-11, Vol.10 (42), p.n/a

2020

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Doping strategy on properties and chemical mechanical polishing performance of CeO2 Abrasives: A DFT assisted experimental study

Applied surface science, 2023-06, Vol.623, p.156997, Article 156997

2023

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Vacancy formation energy in CuNiCo equimolar alloy and CuNiCoFe high entropy alloy: ab initio based study

Calphad, 2019-09, Vol.66, p.101634, Article 101634

2019

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Formation and thermodynamic stability of oxygen vacancies in typical cathode materials for Li-ion batteries: Density functional theory study

Solid state ionics, 2020-04, Vol.347, p.115257, Article 115257

2020

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Stability of (Ti, M)C (M = Nb, V, Mo and W) carbide in steels using first-principles calculations

Acta materialia, 2012, Vol.60 (1), p.208-217

2012

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Vacancy formation energies in metals: A comparison of MetaGGA with LDA and GGA exchange–correlation functionals

Computational materials science, 2015-04, Vol.101 (C), p.96-107

2015

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Defect Energy Calculations of Nickel, Copper and Aluminium (and Their Alloys): Molecular Dynamics Approach

Forcefields for Atomistic-Scale Simulations: Materials and Applications, 2022, Vol.99, p.157-186

2022

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Modeling and experimental study of grinding forces in surface grinding

Journal of materials processing technology, 2009-03, Vol.209 (6), p.2847-2854

2009

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First-principles study of vacancy, interstitial, noble gas atom interstitial and vacancy clusters in bcc-W

Computational materials science, 2016-10, Vol.123 (C), p.121-130

2016

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Defect formation energies in A2B2O7 pyrochlores

Scripta materialia, 2015-10, Vol.107, p.18-21

2015

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Effect of temperature on phase evolution in Gd2Zr2O7: A potential matrix for nuclear waste immobilization

Journal of alloys and compounds, 2021-06, Vol.867, p.159032, Article 159032

2021

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Reducing grain boundary, dislocation line and vacancy formation energies by solute segregation. I. Theoretical background

Acta materialia, 2007-09, Vol.55 (15), p.5129-5138

Kirchheim, Reiner

2007

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Point defects in ZnO: an approach from first principles

Science and technology of advanced materials, 2011-06, Vol.12 (3), p.034302-034302

2011

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Prediction of vacancy formation energies at tungsten grain boundaries from local structure via machine learning method

Journal of nuclear materials, 2022-02, Vol.559, p.153412, Article 153412

2022

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Trivalent Atom Defect-Complex Induced Defect Levels in Germanium for Enhanced Ge‑Based Device Performance

Journal of electronic materials, 2024-04, Vol.53 (4), p.1903-1912

2024

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Materials selection for nuclear applications in view of divacancy energies by comprehensive first-principles calculations

Journal of nuclear materials, 2020-09, Vol.538, p.152253, Article 152253

2020

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Effect of interstitial N atom on physical and mechanical properties of FeCoCrNiMn high-entropy alloys: A first-principles study

Physica. B, Condensed matter, 2021-08, Vol.615, p.413078, Article 413078

2021

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Defect formation dynamics in dry and water submerged graphene nanosheets

Materials research express, 2019-04, Vol.6 (7), p.75063

2019

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Temperature dependent vacancy formation energy of metallic materials

Physica. B, Condensed matter, 2020-05, Vol.584, p.412071, Article 412071

2020

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Investigation of vacancy formation energy and binding energy in fcc crystals by pseudopotential technique

Physica. B, Condensed matter, 2022-06, Vol.634, p.413791, Article 413791

2022

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Strain effects on oxygen vacancy formation energy in perovskites

Solid state ionics, 2017-11, Vol.311 (C), p.105-117

2017

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Development of specific grinding energy model

International journal of machine tools & manufacture, 2012-09, Vol.60, p.1-13

2012

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Atomistic simulations to study point defect dynamics in bi-crystalline niobium

Synchronous Passivation of Defects with Low Formation Energies via Terdentate Anchoring Enabling High Performance Perovskite Solar Cells with Efficiency over 24

A comprehensive first-principles study of pure elements: Vacancy formation and migration energies and self-diffusion coefficients

High Power Factor and Enhanced Thermoelectric Performance in Sc and Bi Codoped GeTe: Insights into the Hidden Role of Rhombohedral Distortion Degree

Doping strategy on properties and chemical mechanical polishing performance of CeO2 Abrasives: A DFT assisted experimental study

Vacancy formation energy in CuNiCo equimolar alloy and CuNiCoFe high entropy alloy: ab initio based study

Formation and thermodynamic stability of oxygen vacancies in typical cathode materials for Li-ion batteries: Density functional theory study

Stability of (Ti, M)C (M = Nb, V, Mo and W) carbide in steels using first-principles calculations

Vacancy formation energies in metals: A comparison of MetaGGA with LDA and GGA exchange–correlation functionals

Defect Energy Calculations of Nickel, Copper and Aluminium (and Their Alloys): Molecular Dynamics Approach

Modeling and experimental study of grinding forces in surface grinding

First-principles study of vacancy, interstitial, noble gas atom interstitial and vacancy clusters in bcc-W

Defect formation energies in A2B2O7 pyrochlores

Effect of temperature on phase evolution in Gd2Zr2O7: A potential matrix for nuclear waste immobilization

Reducing grain boundary, dislocation line and vacancy formation energies by solute segregation. I. Theoretical background

Point defects in ZnO: an approach from first principles

Prediction of vacancy formation energies at tungsten grain boundaries from local structure via machine learning method

Trivalent Atom Defect-Complex Induced Defect Levels in Germanium for Enhanced Ge‑Based Device Performance

Materials selection for nuclear applications in view of divacancy energies by comprehensive first-principles calculations

Effect of interstitial N atom on physical and mechanical properties of FeCoCrNiMn high-entropy alloys: A first-principles study

Defect formation dynamics in dry and water submerged graphene nanosheets

Temperature dependent vacancy formation energy of metallic materials

Investigation of vacancy formation energy and binding energy in fcc crystals by pseudopotential technique

Strain effects on oxygen vacancy formation energy in perovskites

Development of specific grinding energy model

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