Ab initio and kinetic Monte Carlo study of lithium diffusion in LiSi, Li12Si7, Li13Si5 and Li15Si4
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- 作者：Janghyuk Moona ; Byeongchan Leeb ; Maenghyo Choa ; mhcho@snu.ac.kr" class="auth_mail" title="E-mail the corresponding author ; Kyeongjae Choa ; c ; kjcho@utdallas.edu" class="auth_mail" title="E-mail the corresponding author
- 关键词：Ab initio method ; Kinetic Monte Carlo simulation ; Silicon ; Li diffusion coefficient
- 刊名：Journal of Power Sources
- 出版年：2016
- 出版时间：1 October 2016
- 年：2016
- 卷：328
- 期：Complete
- 页码：558-566
- 全文大小：2632 K
文摘
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Li ion migration dynamics in the Li–Si alloys are investigated from DFT calculation.
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Identification of vacancy mechanism as dominant mode of diffusion in Li-Si compounds.
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Li ions diffuse predominantly via a vacancy–mediated mechanism in LixSi (1 < x).
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Li migration barriers in LixSi (∼0.37 eV) and its migration pathways are discussed.
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Macroscopic Li diffusion coefficients in LixSi are predicted using KMC simulation.