2016/05/09 by Jin-Wu Jiang, Jiang, Jin-Wu
Materials Science · #2D Materials and Applications #Boron and Carbon Nanomaterials Research #FOS: Physical sciences #MXene and MAX Phase Materials #Materials Science (cond-mat.mtrl-sci)
paper · pdf · doi:10.48550/arxiv.1605.02566
openalex publication_date 2016/05/09 · openalex created_date 2016/06/24 · openalex updated_date 2026/07/28
The single-layer black phosphorus is characteristic for its puckered configuration that possesses the hinge-like mechanism, which leads to the highly anisotropic in-plane Poisson's ratios and the negative out-of-plane Poisson's ratio. We reveal that the hinge-like mechanism can be attributed to the angle-angle cross interaction, which, combined with the bond stretching and angle bending interactions, is able to provide a good description of the mechanical properties in the single-layer black phosphorus. We also propose a nonlinear angle-angle cross interaction, which follows the form of the Stillinger-Weber potential and is advantageous for molecular dynamics simulations of single-layer black phosphorous under large deformations.