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Ab-initio phase diagram and nucleation of gallium

Haiyang Niu1,2,3*, Luigi Bonati3,4, Pablo M. Piaggi2,3, Michele Parrinello2,3,5

1 State Key Laboratory of Solidification Processing, International Center for Materials Discovery, School of Materials Science and Engineering, Northwestern Polytechnical University, Xi’an 710072, P. R. China

2 Department of Chemistry and Applied Biosciences, ETH Zurich c/o USI Campus, Via Giuseppe Buffi 13, 6900 Lugano, Switzerland

3 Facoltà di Informatica, Instituto di Scienze Computazionali, and National Center for Computational Design and Discovery of Novel Materials (MARVEL), Università della Svizzera italiana (USI), Via Giuseppe Buffi 13, 6900 Lugano, Switzerland

4 Department of Physics, ETH Zurich, c/o Università della Svizzera italiana, Via Giuseppe Buffi 13, CH-6900, Lugano, Switzerland

5 Istituto Italiano di Tecnologia, Via Morego 30, 16163 Genova, Italy

* Corresponding authors emails: haiyang.niu@nwpu.edu.cn
DOI10.24435/materialscloud:2020.0039/v1 [version v1]

Publication date: Apr 20, 2020

How to cite this record

Haiyang Niu, Luigi Bonati, Pablo M. Piaggi, Michele Parrinello, Ab-initio phase diagram and nucleation of gallium, Materials Cloud Archive 2020.0039/v1 (2020), doi: 10.24435/materialscloud:2020.0039/v1.

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.

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Files

File name Size Description
Input.zip
MD5md5:93f0211376f2ea80b99e3fda0550811a
524.2 KiB Plumed input files
Refcv_code.zip
MD5md5:959b40785174cb84c200c94826830a5e
7.0 KiB Code to calculate reference CV
NN_potential.zip
MD5md5:c2be8986f2be601042758623830fec60
1.4 MiB NN potential for gallium
README.txt
MD5md5:086021d6b98a0e15975699d16f2cc1df
595 Bytes README

License

Files and data are licensed under the terms of the following license: Creative Commons Attribution 4.0 International.
Metadata, except for email addresses, are licensed under the Creative Commons Attribution Share-Alike 4.0 International license.

External references

Journal reference (Paper accepted in which the data is discussed (computational work))
H. Niu, L. Bonati, P. M. Piaggi, and M. Parrinello, Nature Communications, X, XXX-XXX (2020)

Keywords

ERC MARVEL/DD1 ENHANCED SAMPLING GALLIUM NUCLEATION METADYNAMICS MULTITHERMAL-MULTIBARIC SIMULATION NEURAL NETWORKS MOLECULAR DYNAMICS SIMULATION PHASE DIAGRAM

Version history:

2020.0039/v1 (version v1) [This version] Apr 20, 2020 DOI10.24435/materialscloud:2020.0039/v1