Parameters of embedded-atom method interatomic potential for boron are presented in this paper. The potential parameters were determined by means of ab initio data for boron cluster B20, triangular boron sheet, and body-centered cubic structure. The potential has been tested against basic properties of various boron structures. They are face-centered cubic, diamond-like, body-centered tetragonal, icosahedron B12 and icosahedral chain structures. One can conclude that the proposed potential provides a reasonable representation of the interatomic interaction in boron nanostructures, and it is intended for use in large-scale molecular dynamics simulations of boron nanomaterials.
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Zalizniak, V.E., Zolotov, O.A. Embedded-atom method interatomic potential for boron nanostructures. J Mol Model 25, 165 (2019). https://doi.org/10.1007/s00894-019-4049-9
- Interatomic potential
- Embedded-atom method