Atomic scale structure and dynamics characteristics simulation of amorphous SrTiO3 by molecular dynamics

Abstract

The atomic scale structure and dynamics characteristics of amorphous SrTiO3 was simulated by molecular dynamics with potential function including Coulomb interaction, short range repulsion potential, Van der Waals interaction and Morse potential. From the energy and volume’s dramatic increase during heating, the melting point was estimated to be about 2440 K, in good agreement with the experimental value. The amorphous SrTiO3 was obtained by quenching the liquid to room temperature. The correlation function and coordination numbers of the crystalline, liquid, and amorphous states were analyzed. The diffusion coefficients at various temperatures calculated from the auto correlation function of velocity verified that the melting occurred at 2440 K.