Abstract
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.
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Jiang, JW. An empirical description for the hinge-like mechanism in single-layer black phosphorus: The angle—angle cross interaction. Acta Mech. Solida Sin. 30, 227–233 (2017). https://doi.org/10.1016/j.camss.2017.04.002
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DOI: https://doi.org/10.1016/j.camss.2017.04.002