High-Temperature Thermal Stability and In-Plane Compressive Properties of a Graphene and a Boron-Nitride Nanosheet

Abstract

The structural performance of graphene and boron-nitride nanosheet (BNNS) with zigzag and armchair types, when subjected to high temperatures, is investigated through molecular dynamics simulations. It is found that the degree of structure distortion is related to chirality; materials at high temperature of 3500 K, the zigzag nanosheet always exhibits less distortion than the armchair for the same material, and the BNNS exhibits less distortion than graphene for the same chirality. Graphene and BNNS with different in-plane compressive strains are optimized by using the Universal Force Field (UFF) method. It is found that there are two entirely different buckling modes, i.e., the lateral buckling of graphene begins to occur at the middle part, whereas buckling of BNNS begins to occur at near both ends and shows lateral deformation in two opposite directions. The coefficient of elasticity of graphene is slightly smaller than that of BNNS for the same chirality, the coefficient of elasticity of zigzag is slightly bigger than that of armchair for the same material, buckling strain of zigzag nanosheet is larger than that of armchair for the same material, and buckling strains of graphene are always larger than those of BNNS. These phenomena are also analyzed on the basis of radial distribution function (RDF) and system energy. The results indicate that there are thermal expansion anisotropy and planar stress anisotropy in a graphene and a BNNS. Among these materials, zigzag graphene has the highest resistance to compressive buckling but zigzag BNNS can have the highest resistance to distortion at high-temperature distortion and have high compression elasticity.