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Strategy for building training set for neural-network potentials for ionic diffusion in solids: example for hydride-ion diffusion in LaHO

Science and Technology of Advanced Materials: Methods, 2023-12, Vol.3 (1)

Iskandarov, Albert

2023

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Room-Temperature Fast H– Conduction in Oxygen-Substituted Lanthanum Hydride

Journal of the American Chemical Society, 2022-02, Vol.144 (4), p.1523-1527

2022

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Effect of cation dopants in zirconia on interfacial properties in nickel/zirconia systems: an atomistic modeling study

Journal of physics. Condensed matter, 2017-02, Vol.29 (4), p.045001-045001

2017

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Coordination polymer design for fast proton conduction: Hybrid atomistic approach based on kinetic Monte Carlo and molecular dynamics methods

Materials & design, 2022-10, Vol.222, p.111094, Article 111094

2022

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Dopant driven tuning of the hydrogen oxidation mechanism at the pore/nickel/zirconia triple phase boundary

Physical chemistry chemical physics : PCCP, 2018, Vol.20 (18), p.12574-12588

2018

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Atomistic modeling study of surface effect on oxide ion diffusion in yttria-stabilized zirconia

Solid state ionics, 2015-10, Vol.279, p.46-52

2015

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Development of a new dipole model: interatomic potential for yttria-stabilized zirconia for bulk and surface

Journal of physics. Condensed matter, 2015-01, Vol.27 (1), p.015005-015005

2015

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Atomic structure observations and reaction dynamics simulations on triple phase boundaries in solid-oxide fuel cells

Communications chemistry, 2019-04, Vol.2 (1), Article 48

2019

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Characteristic mechanism for fast H− conduction in LaH2.5O0.25

Acta materialia, 2022-05, Vol.230, Article 117825

2022

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Dopant driven tuning of the hydrogen oxidation mechanism at the pore/nickel/zirconia triple phase boundaryElectronic supplementary information (ESI) available: Energy barriers for the examined reaction mechanisms at 1000 K. See DOI: 10.1039/c7cp08572a

2018-05

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Characteristic mechanism for fast H − conduction in LaH 2.5 O 0.25

Acta materialia, 2022-05, Vol.230, p.117825, Article 117825

2022

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On Accurate Approach for Molecular Dynamics Study of Ideal Strength at Elevated Temperature

Journal of Solid Mechanics and Materials Engineering, 2012, Vol.6(1), pp.29-38

2012

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Dynamics of edge dislocation clusters interacting with running acoustic waves

Discrete and continuous dynamical systems. Series S, 2011-10, Vol.4 (5), p.1079-1094

2011

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Temperature effect on ideal shear strength of Al and Cu

Physical review. B, Condensed matter and materials physics, 2011-12, Vol.84 (22), Article 224118

2011

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First-Principles Study of Dopant Effect on Hydrogen Oxidation in Anode of Solid Oxide Fuel Cell

ECS transactions, 2017, Vol.78 (1), p.1469-1475

2017

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A Reactive Force Field (ReaxFF) for Molecular Dynamics Simulations of NiO Reduction in H 2 Environments

ECS transactions, 2017, Vol.78 (1), p.2765-2771

2017

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Molecular Dynamics Study of Ni/YSZ Systems Based on Improved Interatomic Model

ECS transactions, 2015, Vol.68 (1), p.2919-2925

2015

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Criteria of instability of copper and aluminium perfect crystals subjected to elastic deformation in the temperature range 0 – 400 K

Letters on Materials, 2019-08, Vol.9 (3), p.265-269

2019

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Reactive Force-Field Development for Metal/Ceramic SOFC Anode Modeling

ECS transactions, 2015, Vol.68 (1), p.2943-2949

2015

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Anti-Fermi-Pasta-Ulam energy recursion in diatomic lattices at low energy densities

Physical review. B, Condensed matter and materials physics, 2009-09, Vol.80 (9), Article 094302

2009

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Multi-Scale, Multi-Physics Approach for Solid Oxide Fuel Cell Anode Reaction

ECS transactions, 2017, Vol.78 (1), p.2835-2844

2017

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Atomistic Model Analysis of Local and Global Instabilities in Crystals at Finite Temperature

Key engineering materials, 2014-01, Vol.592-593, p.39-42

2014

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Development of Interatomic Potential for Molecular Dynamics Simulation of Ni/YSZ Anode in Solid Oxide Fuel Cells

ECS transactions, 2013-01, Vol.57 (1), p.2811-2819

2013

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OS1608 Molecular dynamics study of oxygen diffusion near surface in yttria-stabilized zirconia

The Proceedings of the Materials and Mechanics Conference, 2014, Vol.2014, p.OS1608-1-OS1608-2

2014

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Atomistic Modeling and Ab Initio Calculations of Yttria-Stabilized Zirconia

ECS transactions, 2013-01, Vol.57 (1), p.2791-2797

2013

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Strategy for building training set for neural-network potentials for ionic diffusion in solids: example for hydride-ion diffusion in LaHO

Room-Temperature Fast H– Conduction in Oxygen-Substituted Lanthanum Hydride

Effect of cation dopants in zirconia on interfacial properties in nickel/zirconia systems: an atomistic modeling study

Coordination polymer design for fast proton conduction: Hybrid atomistic approach based on kinetic Monte Carlo and molecular dynamics methods

Dopant driven tuning of the hydrogen oxidation mechanism at the pore/nickel/zirconia triple phase boundary

Atomistic modeling study of surface effect on oxide ion diffusion in yttria-stabilized zirconia

Development of a new dipole model: interatomic potential for yttria-stabilized zirconia for bulk and surface

Atomic structure observations and reaction dynamics simulations on triple phase boundaries in solid-oxide fuel cells

Characteristic mechanism for fast H− conduction in LaH2.5O0.25

Dopant driven tuning of the hydrogen oxidation mechanism at the pore/nickel/zirconia triple phase boundaryElectronic supplementary information (ESI) available: Energy barriers for the examined reaction mechanisms at 1000 K. See DOI: 10.1039/c7cp08572a

Characteristic mechanism for fast H − conduction in LaH 2.5 O 0.25

On Accurate Approach for Molecular Dynamics Study of Ideal Strength at Elevated Temperature

Dynamics of edge dislocation clusters interacting with running acoustic waves

Temperature effect on ideal shear strength of Al and Cu

First-Principles Study of Dopant Effect on Hydrogen Oxidation in Anode of Solid Oxide Fuel Cell

A Reactive Force Field (ReaxFF) for Molecular Dynamics Simulations of NiO Reduction in H 2 Environments

Molecular Dynamics Study of Ni/YSZ Systems Based on Improved Interatomic Model

Criteria of instability of copper and aluminium perfect crystals subjected to elastic deformation in the temperature range 0 – 400 K

Reactive Force-Field Development for Metal/Ceramic SOFC Anode Modeling

Anti-Fermi-Pasta-Ulam energy recursion in diatomic lattices at low energy densities

Multi-Scale, Multi-Physics Approach for Solid Oxide Fuel Cell Anode Reaction

Atomistic Model Analysis of Local and Global Instabilities in Crystals at Finite Temperature

Development of Interatomic Potential for Molecular Dynamics Simulation of Ni/YSZ Anode in Solid Oxide Fuel Cells

OS1608 Molecular dynamics study of oxygen diffusion near surface in yttria-stabilized zirconia

Atomistic Modeling and Ab Initio Calculations of Yttria-Stabilized Zirconia

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