Cardiff University | Prifysgol Caerdydd ORCA
Online Research @ Cardiff 
WelshClear Cookie - decide language by browser settings

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

Jobbins, Samuel A., Boulfelfel, Salah Eddine and Leoni, Stefano 2018. Metashooting: a novel tool for free energy reconstruction from polymorphic phase transition mechanisms. Faraday Discussions 211 , pp. 235-251. 10.1039/C8FD00053K

[img]
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: 29 May 2019 22:34
URI: http://orca.cf.ac.uk/id/eprint/110607

Actions (repository staff only)

Edit Item Edit Item

Downloads

Downloads per month over past year

View more statistics