Ab-initio phase diagram and nucleation of gallium

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{
  "metadata": {
    "is_last": true, 
    "version": 1, 
    "title": "Ab-initio phase diagram and nucleation of gallium", 
    "keywords": [
      "ERC", 
      "MARVEL/DD1", 
      "ENHANCED SAMPLING", 
      "GALLIUM NUCLEATION", 
      "METADYNAMICS", 
      "MULTITHERMAL-MULTIBARIC SIMULATION", 
      "NEURAL NETWORKS", 
      "MOLECULAR DYNAMICS SIMULATION", 
      "PHASE DIAGRAM"
    ], 
    "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.", 
    "license": "Creative Commons Attribution 4.0 International", 
    "references": [
      {
        "url": "", 
        "type": "Journal reference", 
        "citation": "H. Niu, L. Bonati, P. M. Piaggi, and M. Parrinello, Nature Communications, X, XXX-XXX (2020)", 
        "comment": "Paper accepted in which the data is discussed (computational work)", 
        "doi": ""
      }
    ], 
    "doi": "10.24435/materialscloud:2020.0039/v1", 
    "conceptrecid": "366", 
    "publication_date": "Apr 20, 2020, 00:00:00", 
    "edited_by": 98, 
    "_oai": {
      "id": "oai:materialscloud.org:367"
    }, 
    "contributors": [
      {
        "affiliations": [
          "State Key Laboratory of Solidification Processing, International Center for Materials Discovery, School of Materials Science and Engineering, Northwestern Polytechnical University, Xi\u2019an 710072, P. R. China", 
          "Department of Chemistry and Applied Biosciences, ETH Zurich c/o USI Campus, Via Giuseppe Buffi 13, 6900 Lugano, Switzerland", 
          "Facolt\u00e0 di Informatica, Instituto di Scienze Computazionali, and National Center for Computational Design and Discovery of Novel Materials (MARVEL), Universit\u00e0 della Svizzera italiana (USI), Via Giuseppe Buffi 13, 6900 Lugano, Switzerland"
        ], 
        "email": "haiyang.niu@nwpu.edu.cn", 
        "familyname": "Niu", 
        "givennames": "Haiyang"
      }, 
      {
        "affiliations": [
          "Facolt\u00e0 di Informatica, Instituto di Scienze Computazionali, and National Center for Computational Design and Discovery of Novel Materials (MARVEL), Universit\u00e0 della Svizzera italiana (USI), Via Giuseppe Buffi 13, 6900 Lugano, Switzerland", 
          "Department of Physics, ETH Zurich, c/o Universit\u00e0 della Svizzera italiana, Via Giuseppe Buffi 13, CH-6900, Lugano, Switzerland"
        ], 
        "familyname": "Bonati", 
        "givennames": "Luigi"
      }, 
      {
        "affiliations": [
          "Department of Chemistry and Applied Biosciences, ETH Zurich c/o USI Campus, Via Giuseppe Buffi 13, 6900 Lugano, Switzerland", 
          "Facolt\u00e0 di Informatica, Instituto di Scienze Computazionali, and National Center for Computational Design and Discovery of Novel Materials (MARVEL), Universit\u00e0 della Svizzera italiana (USI), Via Giuseppe Buffi 13, 6900 Lugano, Switzerland"
        ], 
        "familyname": "Piaggi", 
        "givennames": "Pablo M."
      }, 
      {
        "affiliations": [
          "Department of Chemistry and Applied Biosciences, ETH Zurich c/o USI Campus, Via Giuseppe Buffi 13, 6900 Lugano, Switzerland", 
          "Facolt\u00e0 di Informatica, Instituto di Scienze Computazionali, and National Center for Computational Design and Discovery of Novel Materials (MARVEL), Universit\u00e0 della Svizzera italiana (USI), Via Giuseppe Buffi 13, 6900 Lugano, Switzerland", 
          "Istituto Italiano di Tecnologia, Via Morego 30, 16163 Genova, Italy"
        ], 
        "familyname": "Parrinello", 
        "givennames": "Michele"
      }
    ], 
    "owner": 4, 
    "license_addendum": "", 
    "mcid": "2020.0039/v1", 
    "_files": [
      {
        "size": 536823, 
        "checksum": "md5:93f0211376f2ea80b99e3fda0550811a", 
        "description": "Plumed input files", 
        "key": "Input.zip"
      }, 
      {
        "size": 7121, 
        "checksum": "md5:959b40785174cb84c200c94826830a5e", 
        "description": "Code to calculate reference CV", 
        "key": "Refcv_code.zip"
      }, 
      {
        "size": 1511846, 
        "checksum": "md5:c2be8986f2be601042758623830fec60", 
        "description": "NN potential for gallium", 
        "key": "NN_potential.zip"
      }, 
      {
        "size": 595, 
        "checksum": "md5:086021d6b98a0e15975699d16f2cc1df", 
        "description": "README", 
        "key": "README.txt"
      }
    ], 
    "id": "367", 
    "status": "published"
  }, 
  "revision": 2, 
  "updated": "2021-12-06T13:27:16.650341+00:00", 
  "created": "2020-05-12T13:53:55.993345+00:00", 
  "id": "367"
}