A simplified methodology for the modeling of interfaces of elementary metals

Automated generation of reasonable atomic-level interface models, for example, at a grain boundary, is generally computationally intensive partly because of the three degrees of freedom in a rigid-body translation (RBT) of one side of the interface against the other. We propose an algorithm to obtai...

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Autores principales: Yoyo Hinuma, Ichigaku Takigawa, Masanori Kohyama, Shingo Tanaka
Formato: article
Lenguaje:EN
Publicado: AIP Publishing LLC 2021
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Acceso en línea:https://doaj.org/article/fe2f75aac10e4d938ddf403c4546eb2e
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