共晶Ga-Sn与10Li-GaSn的第一原理分子动力学研究

doi:10.19976/j.cnki.43-1448/TF.2022014

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Abstract The eutectic Ga_91.6Sn_8.4liquid metal can be served as the anode in Li-ion batteries. In this paper, the structure and kinetic properties of Ga_91.6Sn_8.4 and Ga_91.6Sn_8.4with 10% (mole fraction, %, the same below) lithium intercalation (10Li-Ga_91.6Sn_8.4) were compared and analyzed by ab initio molecular dynamics. Calculation results show that there is no obvious differences in liquid structure between Ga_91.6Sn_8.4 and 10Li-Ga_91.6Sn_8.4, both of them exhibit short-range order. The introduction of Li induces the second peak of the radial distribution function of 10Li-Ga_91.6Sn_8.4 appear “split”, indicating that the order of the system increases and the melting points increases. In 10 Li-Ga_91.6Sn_8.4, the intercalation of Li reduces the diffusion coefficient of each atom in the system, and the attraction between Li-Sn atoms is significantly stronger than that of Li-Ga. Therefore, during the charging process, the Ga_91.6Sn_8.4 Li-ion liquid metal battery exhibits the tendency of liquid-to-solid transition.

Key words： Li-Ga-Sn system ab initio molecular dynamics liquid structure diffusion coefficient viscosity

Received: 28 February 2022 Published: 14 September 2022

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	DING An
	WANG Jianchuan

Cite this article:

DING An,WANG Jianchuan. Ab initio molecular dynamics study on eutectic Ga-Sn and 10Li-GaSn[J]. Materials Science and Engineering of Powder Metallurgy, 2022, 27(4): 345-350.

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http://pmbjb.csu.edu.cn/EN/10.19976/j.cnki.43-1448/TF.2022014 OR http://pmbjb.csu.edu.cn/EN/Y2022/V27/I4/345

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