Abstract The eutectic Ga91.6Sn8.4 liquid metal can be served as the anode in Li-ion batteries. In this paper, the structure and kinetic properties of Ga91.6Sn8.4 and Ga91.6Sn8.4 with 10% (mole fraction, %, the same below) lithium intercalation (10Li-Ga91.6Sn8.4) were compared and analyzed by ab initio molecular dynamics. Calculation results show that there is no obvious differences in liquid structure between Ga91.6Sn8.4 and 10Li-Ga91.6Sn8.4, both of them exhibit short-range order. The introduction of Li induces the second peak of the radial distribution function of 10Li-Ga91.6Sn8.4 appear “split”, indicating that the order of the system increases and the melting points increases. In 10 Li-Ga91.6Sn8.4, 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 Ga91.6Sn8.4 Li-ion liquid metal battery exhibits the tendency of liquid-to-solid transition.
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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