Multiscale analysis of prelithiated silicon nanowire for Li-ion battery
- Authors
- Chang, Seongmin; Moon, Janghyuk; Cho, Kyeongjae; Cho, Maenghyo
- Issue Date
- Feb-2015
- Publisher
- Elsevier
- Keywords
- Density functional theory; Diffusion induced stress; Li-ion battery; Monte Carlo simulation; Silicon nanowire
- Citation
- Computational Materials Science, v.98, pp 99 - 104
- Pages
- 6
- Journal Title
- Computational Materials Science
- Volume
- 98
- Start Page
- 99
- End Page
- 104
- URI
- https://scholarworks.bwise.kr/cau/handle/2019.sw.cau/69354
- DOI
- 10.1016/j.commatsci.2014.11.001
- ISSN
- 0927-0256
1879-0801
- Abstract
- A diffusion induced stress (DIS) model based on the finite element method was used to analyze mechanical stress within a multiscale framework for silicon nanowire anodes designed for use in Li-ion batteries. With a prelithiated nanowire, the mechanical moduli of lithium silicide and the migration energy barriers of lithium were calculated by density functional theory method, while the diffusion constants for lithium silicide were obtained using kinetic Monte Carlo simulations. Unlike previous DIS analyses, this multiscale approach reveals a decreasing hoop stress with increasing lithium concentration. Furthermore, an increase in the diffusion coefficient with Li concentration was also found to be a much more significant factor than the reduction in the mechanical moduli, causing a prelithiated silicon anode to experience lower stress levels than pristine silicon. On the basis of this finding, it is concluded that prelithiation reduces the loss in cycling performance that typically occurs due largely to an excess of induced stress. © 2014 Elsevier Ltd. All rights reserved.
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Collections - College of Engineering > School of Energy System Engineering > 1. Journal Articles
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