Journal
INTERNATIONAL JOURNAL OF PRECISION ENGINEERING AND MANUFACTURING
Volume 13, Issue 7, Pages 1191-1197Publisher
KOREAN SOC PRECISION ENG
DOI: 10.1007/s12541-012-0158-4
Keywords
Density functional theory; Silicon anode; Tin anode; Mechanical properties; Li-Si amorphous
Funding
- NRF of Korea through WCU [R-31-10083-0]
- MEST
- NRL [2011-0018920]
- MST
- National Research Foundation of Korea [R31-2012-000-10083-0] Funding Source: Korea Institute of Science & Technology Information (KISTI), National Science & Technology Information Service (NTIS)
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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.
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