2022
DOI: 10.48550/arxiv.2205.13631
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Size-Dependent Nucleation in Crystal Phase Transition from Machine Learning Metadynamics

Pedro A. Santos-Florez,
Howard Yanxon,
Byungkyun Kang
et al.

Abstract: In this work, we present an efficient framework that combines machine learning potential (MLP) and metadynamics to explore multi-dimensional free energy surfaces for investigating solid-solid phase transition. Based on the spectral descriptors and neural networks regression, we have developed a computationally scalable MLP model to warrant an accurate interpolation of the energy surface where two phases coexist. Applying the framework to the metadynamics simulation of B4-B1 phase transition of GaN under 50 GPa… Show more

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