Hcp-to-bcc pressure-induced transition in Mg simulated by ab initio molecular dynamics

The hcp-to-bcc pressure-induced transformation in Mg is simulated at finite temperatures using a recently developed ab initio molecular-dynamics algorithm with variable cell shape. The process is induced in both directions by preparing the parent phase within the thermodynamical stability field of the daughter phase and allowing it to evolve. In both cases, the structural dynamical evolution proceeds according to the Burgers mechanism for this transition.