Simulation of Solidification Process of Metallic Gallium and Its Application in Preparing 99.99999% Pure Gallium
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Computer simulations were performed on the spontaneous solidification and artificial intervention solidification processes of liquid gallium (Ga) by using molecular dynamics. The formation and evolution mechanism of the microstructure of liquid Ga under different solidification conditions were systematically studied using a combination of microstructural methods including the pair distribution function, bond-type index, and cluster-type index. The simulation results revealed that spontaneous homogeneous nucleation started from icosahedrons and defective icosahedrons. Artificial intervention can effectively control the thermostatic crystallization processes of liquid Ga, favoring crystal formation with large grains. The simulation results explain important experimental phenomena and the solidification theory of Ga smelting by the crystallization method from the microscopical point of view. We tested experimentally the process conditions for high-purity Ga smelting by the crystallization method as obtained from our simulations, resulting in successful preparation of metallic Ga with purity of 99.99999%.
This work was supported by the National Science Foundation of China (Nos. 51834004, 51774076 and 51704063) and Fundamental Research Funds for the Central Universities (No. N172507011).
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