Nucleation and Growth in Pressure-Induced Phase Transitions from Molecular Dynamics Simulations: Mechanism of the Reconstructive Transformation of NaCl to the CsCl-Type Structure

We perform path sampling molecular dynamics on the pressure-induced reconstructive phase transition from NaCl to CsCl type structure. Unlike the molecular dynamics simulations prior to this work our approach does not drive the process by applying elevated pressure. As a consequence, we are able to observe nucleation events that initiate the successive transformation of the crystal. The competing phases are separated by an interface exhibiting a well-defined structure that propagates through the crystal during phase transition.