Melting Process of the Two-Dimensional Material BN: Insights from Molecular Dynamics Simulations

Abstract

The structure of the two-dimensional BN containing 9941 atoms has been studied by classical molecular dynamics simulation with Tersoff potential. The periodic boundary condition is applied to the two x and y directions, while the z direction is free. The analysis results of the function of total energy per atom and heat capacity, mean squared displacement, diffusion coefficient, radial distribution function, distribution of coordination number, angle distribution, and ring statistics show that the melting point of the material is about 4600 K. This value is higher than the experimental value as well as the previous simulation results. The observations also show that the melting process begins at the corners and edges and then spreads across the face of the model. The breakage of the B-N bond leads to the formation of clusters of N2 molecules and B with different sizes.