Molecular dynamics study of pressure-induced transition in MgF2

Abstract

The pressure-induced structural phase transition of MgF2 is studied for the first time by constant-pressure molecular dynamics. Our results demonstrate the transformation from low symmetry rutile structure to CaF 2-type structure under high pressure, which is in agreement with the experimental observation. Details of atomic configurations evolving with pressure have been examined and a mechanism for the rutile-flourite transition has been proposed. © 1993 American Institute of Physics.