Strain analysis based on EAM and applications on surface, vacancy, and boundary of Al

Stress or strain analysis for each atom around structural defects in a crystal is difficult. We propose a new analytical approach based on the eminent Embedding Atom Method(EAM) potential. We observe that the ratio $R$ between the repulsive and binding terms of the EAM is a definite measure for calc...

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Bibliographic Details
Main Author Nishitani, Shigeto R
Format Journal Article
LanguageEnglish
Published 12.11.2019
Subjects
Physics - Materials Science
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Summary:Stress or strain analysis for each atom around structural defects in a crystal is difficult. We propose a new analytical approach based on the eminent Embedding Atom Method(EAM) potential. We observe that the ratio $R$ between the repulsive and binding terms of the EAM is a definite measure for calculating the strain field of a single atom subject to an irregular coordination number. The determination of adequate potential parameters and their application to the calculation of the properties of surface, vacancy, and boundary of pure Al are shown.
DOI:10.48550/arxiv.1911.04765