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Role of Inter-Dopant Interactions on the Diffusion of Li and Na Atoms in Bulk Si Anodes

Published online by Cambridge University Press:  17 June 2013

Teck L. Tan ,
Oleksandr I. Malyi ,
Fleur Legrain  and
Sergei Manzhos
Teck L. Tan
Affiliation:
Institute of High Performance Computing, 1 Fusionopolis Way, #16-16 Connexis, Singapore 138632, Singapore
Oleksandr I. Malyi
Affiliation:
Department of Mechanical Engineering, National University of Singapore, Block EA #07-08, 9 Engineering Drive 1, 117576, Singapore
Fleur Legrain
Affiliation:
Department of Mechanical Engineering, National University of Singapore, Block EA #07-08, 9 Engineering Drive 1, 117576, 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 explore, via density functional theory (DFT) calculations, the effect on the barrier height for Li and Na diffusion in bulk Si of the presence of an extra Li/Na atom at the neighboring tetrahedral (T) or hexagonal (H) interstitial site. For both neighboring sites, the lowest diffusion barrier height is reduced, although the magnitude of the reduction depends on the inter-atomic distance between the 2 Li/Na atoms. We further calculate the effective interaction between the 2 atoms and show that it is a strong predictor of diffusion barrier heights for both Li-Si and Na-Si systems. Importantly, the correlation between inter-dopant interaction and barrier height may be used in future work to predict the diffusion barriers at higher concentration of inserted atoms.

Keywords

electronic structureenergy storageLi
Type
Articles
Information
MRS Online Proceedings Library (OPL) , Volume 1541: Symposium F – Materials for Vehicular and Grid Energy Storage , 2013 , mrss13-1541-f06-13
Copyright
Copyright © Materials Research Society 2013 

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