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

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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.

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

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Publication details

The article was received on 02 Mar 2018, accepted on 13 Mar 2018 and first published on 04 Apr 2018


Article type: Paper
DOI: 10.1039/C8FD00053K
Citation: Faraday Discuss., 2018, Advance Article
  • Open access: Creative Commons BY license
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    Metashooting: a novel tool for free energy reconstruction from polymorphic phase transition mechanisms

    S. A. Jobbins, S. E. Boulfelfel and S. Leoni, Faraday Discuss., 2018, Advance Article , DOI: 10.1039/C8FD00053K

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