Ab-initio study of silicon and tin as a negative electrode materials for lithium-ion batteries
- Authors
- Moon, Janghyuk; Cho, Kyeongjae; Cho, Maenghyo
- Issue Date
- Jul-2012
- Publisher
- SpringerOpen
- Keywords
- Density functional theory; Li-Si amorphous; Mechanical properties; Silicon anode; Tin anode
- Citation
- International Journal of Precision Engineering and Manufacturing, v.13, no.7, pp 1191 - 1197
- Pages
- 7
- Journal Title
- International Journal of Precision Engineering and Manufacturing
- Volume
- 13
- Number
- 7
- Start Page
- 1191
- End Page
- 1197
- URI
- https://scholarworks.bwise.kr/cau/handle/2019.sw.cau/69355
- DOI
- 10.1007/s12541-012-0158-4
- ISSN
- 1229-8557
- Abstract
- An investigation of Li-M (M: Si, Sn) components using density functional theory (DFT) is presented. Calculation of total energy, structural optimizations, bulk modulus and elastic constants with Li-Sn, Li-Si are performed through DFT calculations. From the comparable study of Li-Sn and Li-Si, it is found that silicon experience drastic mechanical degradation during lithiation than tin-based Li-Sn components. With increasing lithium net charge transfer to metals, the filling of anti-bonding orbital makes M-M covalent bonding weak ionic bonding in both Li-Si and Li-Sn. However, the difference of change of mechanical degradation during lithiation in Li-Si and Li-Sn results from the sensitivity of transition of covalent bonding. We check this from sharp decreasing of yield stress in Li-Si case. Furthermore, we simply make up amorphous Si cell with an additional Li atom at the center of the largest void to simulate the lithiation of amorphous silicon. Volume expansion of amorphous silicon cell agrees with the experiment observation and theoretical data of Li-Si compounds. © KSPE and Springer 2012.
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Collections - College of Engineering > School of Energy System Engineering > 1. Journal Articles
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