Regensburg 2013 – scientific programme
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O: Fachverband Oberflächenphysik
O 62: Focussed Session: Frontiers of Electronic Structure Theory VI (jointly with HL and TT)
O 62.10: Talk
Thursday, March 14, 2013, 13:00–13:15, H36
Comparative computational study of Li, Na, and Mg diffusion in bulk Si: influence of cooperative effects, vibrations, and atom-centered bases — •Sergei Manzhos1, Oleksandr Malyi1, and Teck L. Tan2 — 1Department of Mechanical Engineering, National University of Singapore, Blk EA #07-08, 9 Engineering Drive 1, Singapore 117576 — 2Institute of High Performance Computing, A*STAR, 1 Fusionopolis Way, #16-16 Connexis, Singapore 138632
Si is one of the most efficient anode materials for Li ion batteries. At the same time, for bulk storage and/or high energy density applications, Na and Mg are advantageous due to low cost and abundance of Na and high energy density in the case of Mg. Yet the performance of Si as anode material for Na and Mg batteries is still understudied. We present a comprehensive computational study of diffusion barriers of Li, Na, and Mg in Si including cooperative effects (influence of neighboring metal atoms on the barrier). Interactions between metal atoms in Si cause a significant lowering of the diffusion barrier; this effect is increasing when going from Li to Na to Mg. Zero-point vibrations (ZPE) affect migration barriers strongly and differently for different metals, increasing the barrier for Li diffusion, having little effect on Na, and decreasing the barrier for Mg. Most calculations to date for metal ion diffusion in battery electrodes were done using plane-wave based codes. We present an analysis of the effects due to atomic-centered basis selection. To the best of our knowledge, this is the first study of the effects of ZPE and atomic-centered bases on the computed properties of battery electrodes.