Zalizniak V E, Zolotov O A
Siberian Federal University, 79 Svobodny Prospect, Krasnoyarsk, 660041, Russia.
J Mol Model. 2019 May 18;25(6):165. doi: 10.1007/s00894-019-4049-9.
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, 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 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.
本文给出了硼的嵌入原子法原子间势参数。势参数是通过硼团簇B、三角形硼片和体心立方结构的从头算数据确定的。该势已针对各种硼结构的基本性质进行了测试。这些结构包括面心立方、类金刚石、体心四方、二十面体B和二十面体链结构。可以得出结论，所提出的势合理地表示了硼纳米结构中的原子间相互作用，并且旨在用于硼纳米材料的大规模分子动力学模拟。
