Synthesis and properties of novel materials at high pressure and temperature—molecular dynamics simulation studies

Abstract

Molecular dynamics simulations, in combination with lattice dynamics studies, based on semiempirical interatomic potentials, have been very useful in the study of properties of complex novel materials at high temperature and pressure. Various properties such as the equation of state, elastic and thermodynamic properties, phase transitions and melting have been studied. These studies help in understanding the synthesis of important new and novel materials, especially the amorphous materials, compounds with unusually coordinated atoms, (e.g. with five-coordinated silicon atoms), materials with controlled thermal expansion, etc. A few examples will be discussed from our recent studies.