Putting the squeeze on NaCl: modelling and simulation of the pressure driven B1-B2 phase transition

Abstract

Abstract We used a geometric approach to derive models for the transition B1 (NaCl) to B2 (CsCl) type structure. This enabled us to construct several dynamical transition states, corresponding to different mechanistic pathways. From this, transition trajectories were obtained, which served as starting points for path sampling molecular dynamics simulations. We point out the difference of this approach from approaches based on energy calculations, and demonstrate that a preferred mechanism can be clearly discriminated.