Abstract
Here we propose an 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 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-Tolédano 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.
- Received 5 May 2021
- Accepted 21 July 2021
DOI:https://doi.org/10.1103/PhysRevLett.127.105701
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