Ab initio phase diagram and nucleation of gallium

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<jats:title>Abstract</jats:title><jats:p>Elemental gallium possesses several intriguing properties, such as a low melting point, a density anomaly and an electronic structure in which covalent and metallic features coexist. In order to simulate this complex system, we construct an ab initio quality interaction potential by training a neural network on a set of density functional theory calculations performed on configurations generated in multithermal–multibaric simulations. Here we show that the relative equilibrium between liquid gallium, <jats:italic>α</jats:italic>-Ga, <jats:italic>β</jats:italic>-Ga, and Ga-II is well described. The resulting phase diagram is in agreement with the experimental findings. The local structure of liquid gallium and its nucleation into <jats:italic>α</jats:italic>-Ga and <jats:italic>β</jats:italic>-Ga are studied. We find that the formation of metastable <jats:italic>β</jats:italic>-Ga is kinetically favored over the thermodinamically stable <jats:italic>α</jats:italic>-Ga. Finally, we provide insight into the experimental observations of extreme undercooling of liquid Ga.</jats:p>

Journal

  • Nature Communications

    Nature Communications 11 (1), 2654-, 2020-05-27

    Springer Science and Business Media LLC

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