Nucleating a Different Coordination in a Crystal under Pressure: A Study of the B1B2 Transition in NaCl by Metadynamics

Matej Badin and Roman Martoňák
Phys. Rev. Lett. 127, 105701 – Published 31 August 2021
PDFHTMLExport Citation

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 B1B2 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.

  • Figure
  • Figure
  • Figure
  • Figure
  • Figure
  • Received 5 May 2021
  • Accepted 21 July 2021

DOI:https://doi.org/10.1103/PhysRevLett.127.105701

© 2021 American Physical Society

Physics Subject Headings (PhySH)

Condensed Matter, Materials & Applied PhysicsStatistical Physics & Thermodynamics

Authors & Affiliations

Matej Badin1,2,* and Roman Martoňák2,†

  • 1SISSA - Scuola Internazionale Superiore di Studi Avanzati, Via Bonomea 265, 34136 Trieste, Italy
  • 2Department of Experimental Physics, Faculty of Mathematics, Physics and Informatics, Comenius University in Bratislava, Mlynská Dolina F2, 842 48 Bratislava, Slovakia

  • *mbadin@sissa.it
  • martonak@fmph.uniba.sk

Article Text (Subscription Required)

Click to Expand

Supplemental Material (Subscription Required)

Click to Expand

References (Subscription Required)

Click to Expand
Issue

Vol. 127, Iss. 10 — 3 September 2021

Reuse & Permissions
Access Options
Author publication services for translation and copyediting assistance advertisement

Authorization Required


×
×

Images

×

Sign up to receive regular email alerts from Physical Review Letters

Log In

Cancel
×

Search


Article Lookup

Paste a citation or DOI

Enter a citation
×