Calculated pressure-induced phase transition in MgF2

Abstract

Calculations are reported of the pressure-induced phase transition in MgF2 based on free-energy lattice simulations and ab initio Hartree–Fock calculations. In the athermal limit the predicted transition pressures are 26 and 24 GPa respectively, of which the former is increased to ∼30–40 GPa at 296 K. These compare with an experimental estimate of ∼30 GPa.