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《固体力学学报(英文版)》 2017-03
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An empirical description for the hinge-like mechanism in single-layer black phosphorus:The angle–angle cross interaction

Jin-Wu Jiang;Shanghai Institute of Applied Mathematics and Mechanics, Shanghai Key Laboratory of Mechanics in Energy Engineering, Shanghai University;  
The single-layer black phosphorus is characterized by its puckered configuration that possesses the hinge-like behavior, which leads to the highly anisotropic in-plane Poisson's ratios and the negative out-of-plane Poisson's ratio. We demonstrate that the hinge-like mechanism can be described by the angle–angle cross interaction, which, combined with the bond stretching and angle bending interactions, is able to provide a good description for the mechanical properties of single-layer black phosphorus. We also propose a nonlinear angle–angle cross interaction, which follows the form of Stillinger–Weber potential and can be advantageous for molecular dynamics simulations of single-layer black phosphorus under large deformation.
【Fund】: supported by the Recruitment Program of Global Youth Experts of China;; the National Natural Science Foundation of China (NNSFC) under grant no. 11504225;; the startup funding from Shanghai University
【CateGory Index】: TN304.17
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