Shanghai Institute of Applied Mathematics and Mechanics, Shanghai Key Laboratory of Mechanics in Energy Engineering, Shanghai University, Shanghai, 200072, People's Republic of China.
Sci Rep. 2017 Mar 28;7:45516. doi: 10.1038/srep45516.
While most existing theoretical studies on the borophene are based on first-principles calculations, the present work presents molecular dynamics simulations for the lattice dynamical and mechanical properties in borophene. The obtained mechanical quantities are in good agreement with previous first-principles calculations. The key ingredients for these molecular dynamics simulations are the two efficient empirical potentials developed in the present work for the interaction of borophene with low-energy triangular structure. The first one is the valence force field model, which is developed with the assistance of the phonon dispersion of borophene. The valence force field model is a linear potential, so it is rather efficient for the calculation of linear quantities in borophene. The second one is the Stillinger-Weber potential, whose parameters are derived based on the valence force field model. The Stillinger-Weber potential is applicable in molecular dynamics simulations of nonlinear physical or mechanical quantities in borophene.
虽然大多数关于硼烯的现有理论研究都是基于第一性原理计算，但本工作提出了分子动力学模拟来研究硼烯的晶格动力学和力学性质。得到的力学量与以前的第一性原理计算结果吻合较好。这些分子动力学模拟的关键要素是本工作中为硼烯与低能三角结构的相互作用而开发的两个有效的经验势。第一个是价力场模型，它是在硼烯的声子色散的帮助下开发的。价力场模型是一个线性势，因此对于硼烯中线性量的计算非常有效。第二个是斯蒂林格-韦伯势，其参数是根据价力场模型推导出来的。斯蒂林格-韦伯势适用于硼烯中非线性物理或力学量的分子动力学模拟。
