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Ab-initio Study of Silicon and Tin as a Negative Electrode Materials for Lithium-ion Batteries
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  • Ab-initio Study of Silicon and Tin as a Negative Electrode Materials for Lithium-ion Batteries
  • Ab-initio Study of Silicon and Tin as a Negative Electrode Materials for Lithium-ion Batteries
저자명
Moon. Jang-Hyuk,Cho. Kyeong-Jae,Cho. Maeng-Hyo
간행물명
International journal of precision engineering and manufacturing
권/호정보
2012년|13권 7호|pp.1191-1197 (7 pages)
발행정보
한국정밀공학회
파일정보
정기간행물|ENG|
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이 논문은 한국과학기술정보연구원과 논문 연계를 통해 무료로 제공되는 원문입니다.
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기타언어초록

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.