Abstract

Using Chen-Möbius lattice inversion, we derive the interionic pair potentials from pseudopotential total-energy curves of the RbCl polymorph. Based on the potentials, the B1-B2 transition pathways have been analysed by calculating the activation energy and saddle point at transition pressure. The intermediate structures along the transition path were obtained within the different symmetric restrictions. By comparing the four pathways under the different restricted conditions, the intermediate structures with space groups Cmcm and P2 1 / m were predicted to explain the B1-B2 phase transition in RbCl