INSTITUTE OF PHYSICS PUBLISHING MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING Molecular dynamics simulations for high-pressure induced B1-B2 transition in NaCl by Möbius pair potentials

Abstract Based on the inversion pair potentials, the molecular dynamics simulations were performed to study the pressure-induced B1-B2 phase transition in NaCl crystal. Under a transition pressure close to the experimental value, it is found at the temperature of 600 K that there is a transformation from the six-fold coordinated B1 structure to the eight-fold coordinated B2 phase. But at the same temperature, the reversible transformation B2-B1 was presented under zero pressure by the same interionic potentials. These are in good agreement with the experimental observations. The atomistic mechanism of the phase transition was discussed in terms of the configurations under different pressures