Atomistic study of the pressure-induced phase-transition mechanism in GaAs by Möbius inversion potentials

Abstract In this work, the phase transition from zincblende (B3) to rocksalt (B1) structure in bulk GaAs is investigated by using Mobius inversion potentials. A Cm transition path is proposed from the molecular static simulation results, even though it is different from previously proposed transition paths Imm 2, R 3 m and P 3 2 . The present Cm path is quite close to the previously suggested Imm 2 path according to the crystal cell geometries and activation enthalpies. By comparison, the activation enthalpies along the R 3 m and P 3 2 path are relative high. Therefore, the Imm 2 mechanism, as a simplified model of the Cm one, is suggested to describe the microscopic process of the B3–B1 phase transition of GaAs. In this way, we investigate the changes of the system features during the transition process characterized by Imm 2 mechanism and obtain a concise picture for the common B3–B1 transition. All the calculated results are compared to relevant experimental observations and other calculations.