1. An empirical description for the hinge-like mechanism in single-layer black phosphorus: The angle–angle cross interaction
- Author
-
Jin-Wu Jiang
- Subjects
Materials science ,Mechanical Engineering ,Computational Mechanics ,Hinge ,020206 networking & telecommunications ,02 engineering and technology ,Bending ,021001 nanoscience & nanotechnology ,Poisson distribution ,Molecular physics ,Black phosphorus ,Mechanism (engineering) ,Molecular dynamics ,Nonlinear system ,symbols.namesake ,Mechanics of Materials ,0202 electrical engineering, electronic engineering, information engineering ,symbols ,0210 nano-technology ,Anisotropy - 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.
- Published
- 2017