Computer modeling investigation of MgV2O4 for Mg-ion batteries

Navaratnarajah Kuganathan; Konstantinos   Davazoglou; Alexander Chroneos

doi:10.1063/1.5139114

Computer modeling investigation of MgV2O4 for Mg-ion batteries

Navaratnarajah Kuganathan, Konstantinos Davazoglou, Alexander Chroneos

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Abstract

MgV2O4 is a vanadium spinel considered for rechargeable magnesium ion batteries. Its defect chemistry, solution of dopants, and the diffusion of Mg ions are investigated using advanced atomistic modeling techniques. The energetically most favorable defect is Mg–V anti-site cluster (0.53 eV/defect) assuming that a small percentage of Mg2+ and V3+ ions would exchange their positions, particularly at higher temperatures.
Reaction energies for the loss of MgO via MgO Schottky and the formation of Mg vacancies via Mg Frenkel are calculated to be 5.13 eV/defect and 5.23 eV/defect, respectively, suggesting that the concentrations of these two defects will not be significant. The most favorable diffusion mechanism of Mg ions is a three-dimensional pathway, where the activation energy of migration is 0.52 eV. The formation of Mg interstitials and O vacancies can be facilitated by doping with Co2+ at the V site in MgV2O4. The electronic structures of the favorable dopants calculated
using the density functional theory are discussed.

Original language	English
Article number	035106
Number of pages	10
Journal	Journal of Applied Physics
Volume	127
Issue number	3
DOIs	https://doi.org/10.1063/1.5139114
Publication status	Published - 17 Jan 2020

Bibliographical note

This article may be downloaded for personal use only. Any other use requires prior permission of the author and AIP Publishing. This article appeared in Kuganathan, N, Davazoglou, K & Chroneos, A 2020, 'Computer modeling investigation of MgV2O4 for Mg-ion batteries', Journal of Applied Physics, vol. 127, no. 3, 035106. and may be found at https://dx.doi.org/10.1063/1.5139114

Copyright © and Moral Rights are retained by the author(s) and/ or other copyright owners. A copy can be downloaded for personal non-commercial research or study, without prior permission or charge. This item cannot be reproduced or quoted extensively from without first obtaining permission in writing from the copyright holder(s). The content must not be changed in any way or sold commercially in any format or medium without the formal permission of the copyright holders.

Funder

European Union’s H2020
Programme under Grant Agreement No. 824072–HARVESTORE

Keywords

MgV2O4
defects
diffusion
dopants
computer modelling

ASJC Scopus subject areas

Physics and Astronomy(all)

Access to Document

10.1063/1.5139114

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abstract = "MgV2O4 is a vanadium spinel considered for rechargeable magnesium ion batteries. Its defect chemistry, solution of dopants, and the diffusion of Mg ions are investigated using advanced atomistic modeling techniques. The energetically most favorable defect is Mg–V anti-site cluster (0.53 eV/defect) assuming that a small percentage of Mg2+ and V3+ ions would exchange their positions, particularly at higher temperatures.Reaction energies for the loss of MgO via MgO Schottky and the formation of Mg vacancies via Mg Frenkel are calculated to be 5.13 eV/defect and 5.23 eV/defect, respectively, suggesting that the concentrations of these two defects will not be significant. The most favorable diffusion mechanism of Mg ions is a three-dimensional pathway, where the activation energy of migration is 0.52 eV. The formation of Mg interstitials and O vacancies can be facilitated by doping with Co2+ at the V site in MgV2O4. The electronic structures of the favorable dopants calculatedusing the density functional theory are discussed.",

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Computer modeling investigation of MgV2O4 for Mg-ion batteries

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