Ab initio phase diagram and nucleation of gallium

Haiyang Niu (), Luigi Bonati, Pablo M. Piaggi and Michele Parrinello ()
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Haiyang Niu: Northwestern Polytechnical University
Luigi Bonati: Università della Svizzera italiana (USI)
Pablo M. Piaggi: ETH Zurich c/o USI Campus
Michele Parrinello: ETH Zurich c/o USI Campus

Nature Communications, 2020, vol. 11, issue 1, 1-9

Abstract: Abstract 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, α-Ga, β-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 α-Ga and β-Ga are studied. We find that the formation of metastable β-Ga is kinetically favored over the thermodinamically stable α-Ga. Finally, we provide insight into the experimental observations of extreme undercooling of liquid Ga.

Date: 2020
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DOI: 10.1038/s41467-020-16372-9

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