A New Study on the Structure, and Phase Transition Temperature of Bulk Silicate Materials by Simulation Method of Molecular Dynamics

Abstract

In this paper, the structure and phase transition temperature of bulk silicate materials are studied by the simulation method (SM) of molecular dynamics (MD). In this research, all samples are prepared on the same nanoscale material model with the atomic number of 3000 atoms, for which the SM of MD is performed with Beest-Kramer-van Santen and van Santen pair interaction potentials under cyclic boundary conditions. The obtained results show that both the model size (l) and the total energy of the system (E-tot) increase slowly in the low temperature (T) region (negative T values) at pressure (P), P = 0 GPa. However, the increase of l determines the E-tot value with very large values in the high T region. It is found that l decreases greatly in the high T region with increasing P, and vice versa. In addition, when P increases, the decrease in the E-tot value is small in the low T region, but large in the high T region. As a consequence, a change appears in the lengths of the Si-Si, Si-O, and O-O bonds, which are very large in the high T and high P regions, but insignificant in the low T and low P regions. Furthermore, the structural unit number of SiO7 appears at T > 2974 K in the high P region. The obtained results will serve as the basis for future experimental studies to exploit the stored energy used in semiconductor devices.