Metashooting: a novel tool for free energy reconstruction from polymorphic phase transition mechanisms

Samuel Alexander Jobbins, Salah Eddine Boulfelfel, Stefano Leoni*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

3 Citations (Scopus)
6 Downloads (Pure)

Abstract

We introduce a novel scheme for the mechanistic investigation of solid-solid phase transitions, which we dub ‘metashooting'. Combining transition path sampling, molecular dynamics and metadynamics, this scheme allows for both a complete mechanistic analysis and detailed mapping of the free energy surface. This is illustrated by performing metashooting calculations on the pressure-induced B4/B3 → B1 phase transition in ZnO. The resulting free energy map helps to clarify the role of intermediate configurations along this activated process and the competition between different mechanistic regimes with superior accuracy. We argue that metashooting can be efficiently applied to a broader class of activated processes.

Original languageEnglish
Pages (from-to)235-251
Number of pages17
JournalFaraday Discussions
Volume211
Early online date4 Apr 2018
DOIs
Publication statusPublished - 2018
Externally publishedYes

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