<?xml version='1.0' encoding='utf-8'?> <oai_dc:dc xmlns:dc="http://purl.org/dc/elements/1.1/" xmlns:oai_dc="http://www.openarchives.org/OAI/2.0/oai_dc/" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xsi:schemaLocation="http://www.openarchives.org/OAI/2.0/oai_dc/ http://www.openarchives.org/OAI/2.0/oai_dc.xsd"> <dc:creator>Niu, Haiyang</dc:creator> <dc:creator>Bonati, Luigi</dc:creator> <dc:creator>Piaggi, Pablo M.</dc:creator> <dc:creator>Parrinello, Michele</dc:creator> <dc:date>2020-04-20</dc:date> <dc:description>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.</dc:description> <dc:identifier>https://archive.materialscloud.org/record/2020.0039/v1</dc:identifier> <dc:identifier>doi:10.24435/materialscloud:2020.0039/v1</dc:identifier> <dc:identifier>mcid:2020.0039/v1</dc:identifier> <dc:identifier>oai:materialscloud.org:367</dc:identifier> <dc:language>en</dc:language> <dc:publisher>Materials Cloud</dc:publisher> <dc:rights>info:eu-repo/semantics/openAccess</dc:rights> <dc:rights>Creative Commons Attribution 4.0 International https://creativecommons.org/licenses/by/4.0/legalcode</dc:rights> <dc:subject>ERC</dc:subject> <dc:subject>MARVEL/DD1</dc:subject> <dc:subject>ENHANCED SAMPLING</dc:subject> <dc:subject>GALLIUM NUCLEATION</dc:subject> <dc:subject>METADYNAMICS</dc:subject> <dc:subject>MULTITHERMAL-MULTIBARIC SIMULATION</dc:subject> <dc:subject>NEURAL NETWORKS</dc:subject> <dc:subject>MOLECULAR DYNAMICS SIMULATION</dc:subject> <dc:subject>PHASE DIAGRAM</dc:subject> <dc:title>Ab-initio phase diagram and nucleation of gallium</dc:title> <dc:type>Dataset</dc:type> </oai_dc:dc>