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Masanori Kohyama

National Institute of Advanced Industrial Science and Technology

324

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Artificial neural network molecular mechanics of iron grain boundaries

2022 Scripta Materialia
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A simplified methodology for the modeling of interfaces of elementary metals

2021 AIP Advances
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Atomic configurations and energies of Mg symmetric tilt grain boundaries: ab initio local analysis

2021 Modelling and Simulation in Materials Science and Engineering
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Artificial neural network molecular mechanics of iron grain boundaries

2021 arXiv: Materials Science
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Electronic origin of grain boundary segregation of Al, Si, P, and S in bcc-Fe: combined analysis of ab initio local energy and crystal orbital Hamilton population

2021 Modelling and Simulation in Materials Science and Engineering
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Insight into segregation sites for oxygen impurities at grain boundaries in silicon

2021 Applied Physics Express
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Artificial Neural Network Molecular Mechanics of Iron Grain Boundaries

2021 Social Science Research Network
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Ab Initio Local-Energy and Local-Stress Calculations for Materials Science and Engineering

2020 Materials Transactions
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Failure mode in first-principles computational tensile tests of grain boundaries: effects of a bulk-region size, dominant factors, and local-energy and local-stress analysis

2019 Journal of Physics: Condensed Matter
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Influence of the segregation of 3d transition metal solutes on the elastic modulus of a tilt grain boundary in bcc Fe: ab initio local analysis

2019 Journal of Materials Science
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