Embedded-atom method interatomic potential for boron nanostructures

Author:

Zalizniak, V. E.  Zolotov, O. A.  

Journal:

JOURNAL OF MOLECULAR MODELING

Issue Date:

2019

Abstract(summary):

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 B-20, 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 B-12 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.