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

Wei Jin; Zhijie Li; Zhiguo Wang; Yong Qing Fu

doi:10.1016/j.matchemphys.2016.07.019

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

Wei Jin, Zhijie Li, Zhiguo Wang, Yong Qing Fu

Mathematics, Physics and Electrical Engineering

Research output: Contribution to journal › Article › peer-review

43 Citations (Scopus)

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.

Original language	English
Pages (from-to)	167-172
Journal	Materials Chemistry and Physics
Volume	182
Early online date	21 Jul 2016
DOIs	https://doi.org/10.1016/j.matchemphys.2016.07.019
Publication status	Published - 1 Oct 2016

Keywords

Diffusion
Alloys
Ab initio calculations
Molecular dynamics

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10.1016/j.matchemphys.2016.07.019

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title = "Mg ion dynamics in anode materials of Sn and Bi for Mg-ion batteries",

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.",

keywords = "Diffusion, Alloys, Ab initio calculations, Molecular dynamics",

author = "Wei Jin and Zhijie Li and Zhiguo Wang and Fu, {Yong Qing}",

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doi = "10.1016/j.matchemphys.2016.07.019",

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T1 - Mg ion dynamics in anode materials of Sn and Bi for Mg-ion batteries

AU - Jin, Wei

AU - Li, Zhijie

AU - Wang, Zhiguo

AU - Fu, Yong Qing

PY - 2016/10/1

Y1 - 2016/10/1

N2 - 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.

AB - 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.

KW - Diffusion

KW - Alloys

KW - Ab initio calculations

KW - Molecular dynamics

U2 - 10.1016/j.matchemphys.2016.07.019

DO - 10.1016/j.matchemphys.2016.07.019

M3 - Article

SN - 0254-0584

VL - 182

SP - 167

EP - 172

JO - Materials Chemistry and Physics

JF - Materials Chemistry and Physics

ER -

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

Abstract

Keywords

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