2026-07-22T17:59:13Z https://archive.materialscloud.org/oai2d

oai:materialscloud.org:367 2020-04-20T00:00:00Z community-mcarchive openaire_data

Niu, Haiyang Niu, Haiyang Bonati, Luigi Piaggi, Pablo M. Parrinello, Michele 2020-04-20 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, alpha-Ga, beta-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 alpha-Ga and beta-Ga are studied. We find that the formation of metastable beta-Ga is kinetically favored over the thermodinamically stable alpha-Ga. Finally, we provide insight into the experimental observations of extreme undercooling of liquid Ga. application/zip application/zip application/zip text/plain text/markdown https://doi.org/10.24435/materialscloud:2020.0039/v1 oai:materialscloud.org:367 mcid:2020.0039/v1 eng Materials Cloud https://archive.materialscloud.org/communities/mcarchive https://doi.org/10.24435/materialscloud:hm-kt info:eu-repo/semantics/openAccess Creative Commons Attribution 4.0 International https://creativecommons.org/licenses/by/4.0/legalcode ERC MARVEL/DD1 ENHANCED SAMPLING GALLIUM NUCLEATION METADYNAMICS MULTITHERMAL-MULTIBARIC SIMULATION NEURAL NETWORKS MOLECULAR DYNAMICS SIMULATION PHASE DIAGRAM Ab-initio phase diagram and nucleation of gallium info:eu-repo/semantics/other