2021
DOI: 10.1088/1361-648x/ac2e8e
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Atomistic modelling of the immiscible Fe–Bi system from a constructed bond order potential

Abstract: An analytical bond-order potential (BOP) of Fe–Bi has been constructed and has been validated to have a better performance than the Fe–Bi potentials already published in the literature. Molecular dynamics simulations based on this BOP has been then conducted to investigate the ground-state properties of Bi, structural stability of the Fe–Bi binary system, and the effect of Bi on mechanical properties of BCC Fe. It is found that the present BOP could accurately predict the ground-state A7 structure of Bi and it… Show more

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