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Computational study of Mg insertion into amorphous silicon: advantageous energetics over crystalline silicon for Mg storage

Published online by Cambridge University Press:  06 September 2013

Fleur Legrain ,
Oleksandr I. Malyi ,
Teck L. Tan  and
Sergei Manzhos
Fleur Legrain
Affiliation:
Department of Mechanical Engineering, National University of Singapore, Block EA #07-08, 9 Engineering Drive 1, 117576, Singapore
Oleksandr I. Malyi
Affiliation:
Department of Mechanical Engineering, National University of Singapore, Block EA #07-08, 9 Engineering Drive 1, 117576, Singapore
Teck L. Tan
Affiliation:
Institute of High Performance Computing, 1 Fusionopolis Way, #16-16 Connexis, 138632, Singapore
Sergei Manzhos*
Affiliation:
Department of Mechanical Engineering, National University of Singapore, Block EA #07-08, 9 Engineering Drive 1, 117576, Singapore
*
*Email: mpemanzh@nus.edu.sg
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Abstract

We show in a theoretical density functional theory study that amorphous Si (a-Si) has more favorable energetics for Mg storage compared to crystalline Si (c-Si). Specifically, Mg and Li insertion is compared in a model a-Si simulation cell. Multiple sites for Mg insertion with a wide range of binding energies are identified. For many sites, Mg defect formation energies are negative, whereas they are positive in c-Si. Moreover, while clustering in c-Si destabilizes the insertion sites (by about 0.1/0.2 eV per atom for nearest-neighbor Li/Mg), it is found to stabilize some of the insertion sites for both Li (by up to 0.27 eV) and Mg (by up to 0.35 eV) in a-Si. This could have significant implications on the performance of Si anodes in Mg batteries.

Keywords

amorphousenergy storageintercalation
Type
Articles
Information
MRS Online Proceedings Library (OPL) , Volume 1540: Symposium E – Materials and Integration Challenges for Energy Generation and Storage in Mobile Electronic Devices , 2013 , mrss13-1540-e03-06
Copyright
Copyright © Materials Research Society 2013 

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