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Updated: Oct 19, 2025

Methods of Ex Situ and In Situ Investigations of Structural Transformations: The Case of Crystallization of Metallic Glasses
Published on: June 7, 2018
Nucleating a Different Coordination in a Crystal under Pressure: A Study of the B1-B2 Transition in NaCl by
Matej Badin1,2, Roman Martoňák2
1SISSA - Scuola Internazionale Superiore di Studi Avanzati, Via Bonomea 265, 34136 Trieste, Italy.
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-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.
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