Mechanical Properties of the Boron Nitride Analog of Graphyne: Scaling Laws and Failure Patterns

Abstract

Recent years have witnessed the explosive growth of interest in novel two-dimensional materials beyond graphene, such as the boron nitride analogue BNyne. Here, the authors perform steered molecular dynamics (MD) simulations to probe the structure, mechanical properties, and failure of BNyne with a range of triple-single-bond linker numbers. The authors develop a set of general scaling laws for the cumulative effects of linkers based on MD, allowing extrapolation to extended BNynes. Results indicate that the number of linkers, and thus density, is a vital metric of material strength and stiffness. We find that BNyne is stronger in the armchair direction but stiffer in the zigzag direction. These findings are promising as the application of this strong, anisotropic 2D material becomes closer to reality.

Progress in Research into 2D Graphdiyne-Based Materials

“…Mechanical property is one of the attractive features of GYs that was studied extensively after the prediction of GYs structure. ,− Peng et al have shown that the in-plane Young’s modulus of GY (162 N m –1 ) was calculated to be 53% percent lower than that of graphene . This could be understood from the lower average coordination number of carbon atom in GY than those in graphene, which leads to the smaller in-plane atomic mass density and electronic charge density of GY.…”

The mechanical properties, electronic structure and optical properties of graphyne-BC<sub><italic>x</italic></sub>N(<italic>x</italic>=1,2)

“…在元素周期表中, 硼氮元素在碳元素周围, 原子 半径接近、价电子数相近, 故硼氮元素成为掺杂石墨 炔结构的首选. α, β, γ三种石墨炔型的BN结构的电子 结构和光学性质被系统地研究探索 [29,[31][32][33][34][35][36] . 研究均表 [37] , 由Materials Studio软件下的CASTEP程序包执行计算 [38] .…”