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Ab-initio study of silicon and tin as a negative electrode materials for lithium-ion batteries

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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.

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Abbreviations

E(V,e):

total energy of the system

Cijkl :

elastic stiffness tensor

eij :

deformation applied strain

Y:

Young’s modulus

K:

Bulk modulus

G:

Shear modulus

v:

Poisson’s ratio

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Authors and Affiliations

  1. WCU Multiscale Mechanical Design, School of Mechanical and Aerospace Engineering, Seoul National University, Daehak-dong, Kwanak-gu, Seoul, South Korea, 151-742

    Janghyuk Moon, Kyeongjae Cho & Maenghyo Cho

  2. Department of Materials Science and Engineering and Department of Physics, University of Texas at Dallas, Richardson, TxX75080, USA

    Kyeongjae Cho

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  1. Janghyuk Moon
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  2. Kyeongjae Cho
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Correspondence to Maenghyo Cho.

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Moon, J., Cho, K. & Cho, M. Ab-initio study of silicon and tin as a negative electrode materials for lithium-ion batteries. Int. J. Precis. Eng. Manuf. 13, 1191–1197 (2012). https://doi.org/10.1007/s12541-012-0158-4

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  • DOI: https://doi.org/10.1007/s12541-012-0158-4

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