Mg ion dynamics in anode materials of Sn and Bi for Mg-ion batteries

Jin, Wei, Li, Zhijie, Wang, Zhiguo and Fu, Yong Qing (2016) Mg ion dynamics in anode materials of Sn and Bi for Mg-ion batteries. Materials Chemistry and Physics, 182. pp. 167-172. ISSN 0254-0584

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Abstract

Based on density functional theory computation, we systematically investigated diffusion behavior of Mg ions in β-tin (Sn), bismuth (Bi), and their magnesiation compounds of Bi2Mg3 and Mg2Sn. Results showed that the β-Sn and Bi are good candidates for the anode materials for Mg ion batteries with small diffusion barriers. The dynamic simulations and the obtained energy barriers showed that compared with β-Sn, Bi is a better anode candidate with fast charge/discharge rates for the Mg ion batteries.

Item Type:	Article
Uncontrolled Keywords:	Diffusion; Alloys; Ab initio calculations; Molecular dynamics
Subjects:	F200 Materials Science
Department:	Faculties > Engineering and Environment > Mathematics, Physics and Electrical Engineering
Depositing User:	Becky Skoyles
Date Deposited:	09 Dec 2016 15:00
Last Modified:	12 Oct 2019 19:21
URI:	http://nrl.northumbria.ac.uk/id/eprint/28851

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