Evolution of Structure and Dynamic of Simulated CdTe Model According to the Melting Process

Abstract

CdTe model containing 9955 atoms was built and simulated by the method of molecular dynamics (MD) with the Stillinger–Weber (SW) potential. The model was obtained by heating from 300K to 3000K at a rate of 1013 K/s. The structural properties of the model are investigated through the total energy per atom, the partial radial distribution functions (PRDFs), the coordination number distributions and the bond-angle distributions. Calculation results have shown that the model has a melting point of about 1370K and changes from tetrahedral to octahedral structure when the temperature of CdTe model is above the melting point. These results are consistent with the reported experimental and simulation results. In addition, the mobility of Cd and Te atoms is also researched through the mean squared displacement (MSD) and the diffusion coefficients of Cd and Te atoms.