Atomistic modelling of the immiscible Fe-Bi system from a constructed bond order potential

ZB Liang and YC Jiang and X Gong and HR Gong, JOURNAL OF PHYSICS- CONDENSED MATTER, 34, 025901 (2022).

DOI: 10.1088/1361-648X/ac2e8e

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 its structural parameters, and that a uniform amorphous structure of Fe100-x Bi x could be formed when Bi is located in the composition range of 26 <= x < 70. In addition, simulations also reveal that the addition of a very small percentage of Bi would cause a considerable decrease of tensile strength and critical strain of BCC Fe upon uniaxial tensile loading. The obtained results are in nice agreement with similar experimental observations in the literature.

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