Path of Transformation from Fm-3m to Cmcm Phases

Abstract

The Fm-3m and Cmcm space groups are the stable phases under high pressure in some binary and ternary compounds such as GaAs, CuInSe2 and CuGaSe2 etc. By using density functional theory, we can find the barrier of phase transformation from Fm-3m to Cmcm space groups. In this work, the barrier of enthalpy which depends on type of solid will be compared. Probability of phase transition under high pressure depends on the barrier of enthalpy