The Study of Mechanical properties of Lithium Halides under High Pressure at Room Temperature

Abstract

Lithium halides crystalize in Fm-3m (225) space group at ambient condition. The present study explores the mechanical properties of lithium halides (LiCl, LiBr, LiH and LiI) by applying the relativistic interaction potential model with polarization under high pressure and high temperature. The present model incorporates coulomb interaction; three body interaction, electronic polarizability and short range overlap repulsive interactions up to next nearest neighbour incorporating temperature effects. Elastic moduli, Pugh's ratio and Cauchy parameter were achieved, on the basis of the calculated elastic constants. These properties were found to be in good agreement with experimental and theoretical data.