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

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Metashooting: a novel tool for free energy reconstruction from polymorphic phase transition mechanisms
Faraday Discussions ( IF 3.3 ) Pub Date : 2018-04-04 , DOI: 10.1039/c8fd00053k
Samuel Alexander Jobbins _{1,

2,

3,

4} , Salah Eddine Boulfelfel _{5,

6,

7,

8} , Stefano Leoni _{1,

2,

3,

4}

Affiliation

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.

中文翻译：

Metashooting：一种从多态相变机制重建自由能的新颖工具

我们为固-固相变的机理研究引入了一种新颖的方案，我们将其称为“超标”。结合过渡路径采样，分子动力学和元动力学，该方案可以对自由能表面进行完整的机理分析和详细映射。这可以通过对ZnO中压力引起的B4 / B3→B1相变进行元射算计算来说明。产生的自由能图有助于阐明中间构型在此激活过程中的作用以及不同机制之间竞争的准确性。我们认为，元拍摄可以有效地应用于更广泛的激活过程类别。

更新日期：2018-10-26

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