@article{37a751c39fec41d495d326468763bf12,
title = "Metashooting: a novel tool for free energy reconstruction from polymorphic phase transition mechanisms",
abstract = "We introduce a novel scheme for the mechanistic investigation of solid-solid phase transitions, which we dub {\textquoteleft}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.",
author = "Jobbins, {Samuel Alexander} and Boulfelfel, {Salah Eddine} and Stefano Leoni",
note = "Funding Information: We would like to thank Davide Branduardi and Michele Parrinello for useful discussions and valuable comments. S. A. J and S. L. would like to thank ARCCA at Cardiff for the generous allocation of computational resources. They also acknowledge support from the UK Research Council for using work in the paper that was undertaken under project no. EP/M50631X/1. Via our membership of the UK{\textquoteright}s HPC Materials Chemistry Consortium, which is funded by EPSRC (EP/ L000202), this work made use of the facilities of ARCHER, the UK{\textquoteright}s National High-Performance Computing Service, which is funded by the Office of Science and Technology through EPSRC{\textquoteright}s High End Computing Programme. Publisher Copyright: {\textcopyright} The Royal Society of Chemistry.",
year = "2018",
doi = "10.1039/c8fd00053k",
language = "English",
volume = "211",
pages = "235--251",
journal = "Faraday Discussions",
issn = "1359-6640",
publisher = "Royal Society of Chemistry",
}