Nucleating a Different Coordination in a Crystal under Pressure: A Study of the B1-B2 Transition in NaCl by Metadynamics

Abstract: Here we propose an NPT metadynamics simulation scheme for pressure-induced structural phase transitions, using coordination number and volume as collective variables, and apply it to the reconstructive structural transformation $B1$-$B2$ in NaCl. By studying systems with size up to 64 000 atoms we reach a regime beyond collective mechanism and observe transformations proceeding via nucleation and growth. We also reveal the crossover of the transition mechanism from Buerger-like for smaller systems to Watanabe-Tol\'{e}dano for larger ones. The scheme is likely to be applicable to a broader class of pressure-induced structural transitions, allowing study of complex nucleation effects and bringing simulations closer to realistic conditions.