Jobbins, Samuel A., Boulfelfel, Salah Eddine and Leoni, Stefano ORCID: https://orcid.org/0000-0003-4078-1000 2018. Metashooting: a novel tool for free energy reconstruction from polymorphic phase transition mechanisms. Faraday Discussions 211 , pp. 235-251. 10.1039/C8FD00053K |
Preview |
PDF
- Published Version
Available under License Creative Commons Attribution. Download (3MB) | Preview |
Abstract
We introduce a novel scheme for the mechanistic investigation of solid-solid phase transitions, which we dub extit{metashooting}. Combining transition path sampling molecular dynamics and metadynamics, this scheme allows for both a complete mechanistic analysis and a detailed mapping of the free energy surface. This is illustrated by performing extit{metashooting} calculations on the pressure-induced B4/B3 $ ightarrow$ 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 extit{metashooting} can be efficiently applied to a broader class of activated processes.
Item Type: | Article |
---|---|
Date Type: | Publication |
Status: | Published |
Schools: | Advanced Research Computing @ Cardiff (ARCCA) Chemistry |
Publisher: | Royal Society of Chemistry |
ISSN: | 1359-6640 |
Funders: | EPSRC, EPSRC |
Date of First Compliant Deposit: | 10 April 2018 |
Date of Acceptance: | 13 March 2018 |
Last Modified: | 05 May 2023 10:02 |
URI: | https://orca.cardiff.ac.uk/id/eprint/110607 |
Citation Data
Cited 3 times in Scopus. View in Scopus. Powered By Scopus® Data
Actions (repository staff only)
Edit Item |