Mechanical anisotropy on reduced ballistic limit of phosphorene by cone wave reflection：A computational study

Abstract

Two-dimensional materials, such as phosphorene, exhibit exceptional electrical and mechanical properties, offering promising prospects for both electronic and mechanical applications. To design more mechanically reliable devices using phosphorene, exploring its mechanical performance, especially impact resistance, is necessary. Here, coarse-grained molecular dynamics simulations are presented to study the mechanical responses of phosphorene under ballistic impact. Interestingly, size-dependent behaviors have been observed, which could be attributed to a coupling effect of cone wave reflection and membrane size. Owing to significant differences in Young’s modulus between the armchair and zigzag direction in phosphorene, mechanical wave propagation exhibits substantial anisotropy in a single-layer phosphorene membrane. A critical membrane size has been identified, below which cone wave reflections from the boundaries can induce perforation: a phenomenon particularly relevant to micro-ballistic testing of two-dimensional material membranes. The effect of boundary shape on reduction in ballistic limit has been studied, in which all the phosphorene sheets in the study are elliptical while the axial ratio of the ellipses is varied from 0.54 to 1.85. The axial ratio 0.69 is proven to maximize the strain amplification induced by cone wave reflection, thus leading to the biggest reduction in ballistic impact for phosphorene. A unitless indicator based on atomic Green-Lagrange strain has been proposed, which can effectively quantify the boundary shape effect on the reduced ballistic limit. Our findings provide timely guidance for the design of future nanodevices using phosphorene with high impact resistance.