Embedded-atom method interatomic potential for boron nanostructures

Abstract

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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Acknowledgements

Boron structures drawings were produced using the 3D visualization program VESTA [23]. We gratefully acknowledge The High Performance Computing Centre of the Siberian Federal University for providing the computational facility [24].

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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

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Keywords

  • Interatomic potential
  • Embedded-atom method
  • Boron