EFFECT OF TEMPERATURE ON THE STRUCTURE AND DYNAMICS OF CdSe MATERIALS: STUDIED BY MOLECULAR DYNAMICS SIMULATION

Abstract

In this paper, we investigated the effect of temperature on the microstructure and dynamics of the CdSe system by molecular dynamics simulation with the Stillinger – Weber interaction potential at a pressure of 0 GPa. CdSe system consists of 9955 atoms (4631 Cd and 5324 Se) heated from 300K to 4000K under a speed of 10¹² K/s with periodic boundary conditions. The microstructure of the CdSe system is analyzed through the pair radial distribution function, coordination number (CN) distribution, angle distribution and distance distribution at different temperatures. Calculation results show that the melting temperature of the CdSe model is 2200K. The model has a change from the wurtzite structure (CN » 4) to the rocksalt structure (CN » 6) and these results are consistent with results of the published work. The mobility of Cd and Se atoms is also studied through the mean square displacement and diffusion coefficient of Cd and Se atoms.