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

International Journal of Precision Engineering and Manufacturing

Volumn 13, Issue 7, 2012, Pages 1191-1197

  Moon, Janghyuk ^a   Cho, Kyeongjae ^a,b   Cho, Maenghyo ^a  

^a Seoul National University   (South Korea)

^b The University of Texas at Dallas   (United States)

Author keywords

Density functional theory; Li Si amorphous; Mechanical properties; Silicon anode; Tin anode

Indexed keywords

ANODES; BINARY ALLOYS; BIOMECHANICS; CALCULATIONS; CHARGE TRANSFER; COVALENT BONDS; DENSITY (SPECIFIC GRAVITY); DENSITY FUNCTIONAL THEORY; LITHIUM COMPOUNDS; LITHIUM-ION BATTERIES; MECHANICAL PROPERTIES; SILICON BATTERIES; SILICON COMPOUNDS; STRUCTURAL OPTIMIZATION; TIN; YIELD STRESS;

AB INITIO STUDY; COVALENT BONDING; DFT CALCULATION; MECHANICAL DEGRADATION; NEGATIVE ELECTRODE MATERIAL; SILICON ANODE; TIN ANODES; VOLUME EXPANSION;

AMORPHOUS SILICON;

EID: 84863676550     PISSN: 12298557     EISSN: None     Source Type: Journal    
DOI: 10.1007/s12541-012-0158-4     Document Type: Article

References (30)

1. Tarascon, J. M. and Armand, M., "Issues and challenges facing rechargeable lithium batteries," Nature, Vol. 414, No. 6861, pp. 359-367, 2001.
2. Park, C. M., Kim, J. H., Kim, H., and Sohn, H. J., "Li-alloy based anode materials for li secondary batteries," Chem. Soc. Rev., Vol. 39, No. 8, pp. 3115-3141, 2010.
3. Golmon, S., Maute, K., Lee, S. H., and Dunn, M. L., "Stress generation in silicon particles during lithium insertion," Appl. Phys. Lett., Vol. 97, No. 3, Paper No. 033111, 2010.
4. Key, B., Bhattacharyya, R., Morcrette, M., Seznec, V., Tarascon, J. M., and Grey, C. P., "Real-time nmr investigations of structural changes in silicon electrodes for lithium-ion batteries," J. Am. Chem. Soc., Vol. 131, No. 26, pp. 9239-9249, 2009.
5. Chevrier, V. L., Zwanziger, J. W., and Dahn, J. R., "First principles study of li-si crystalline phases: Charge transfer, electronic structure, and lattice vibrations," Journal of Alloys and Compounds, Vol. 496, No. 1-2, pp. 25-36, 2010.
6. Stearns, L. A., Gryko, J., Diefenbacher, J., Ramachandran, G. K., and Mcmillan, P. F., "Lithium monosilicide (lisi), a low-dimensional silicon-based material prepared by high pressure synthesis: Nmr and vibrational spectroscopy and electrical properties characterization," J. Solid State Chem., Vol. 173, No. 1, pp. 251-258, 2003.
7. Limthongkul, P., Jang, Y. I., Dudney, N. J., and Chiang, Y. M., "Electrochemically-driven solid-state amorphization in lithium-metal anodes," J. Power Sources, Vol. 119, pp. 604-609, 2003.
8. Kubota, Y., Escano, M. C. S., Nakanishi, H., and Kasai, H., "Crystal and electronic structure of li15si4," J. Appl. Phys., Vol. 102, No. 5, Paper No. 053704, 2007.
9. Obrovac, M. N. and Christensen, L., "Structural changes in silicon anodes during lithium insertion/extraction," Electrochem. Solid St., Vol. 7, No. 5, pp. A93-A96, 2004.
10. Kang, K., Lee, H. S., Han, D. W., Kim, G. S., Lee, D., Lee, G., Kang, Y. M., and Jo, M. H., "Maximum Li storage in Si nanowires for the high capacity three-dimensional Li-ion battery," Appl. Phys. Lett., Vol. 96, No. 5, Paper No. 053110, 2010.
11. Chan, T.-L. and Chelikowsky, J. R., "Controlling diffusion of lithium in silicon nanostructures," Nano Letters, Vol. 10, No. 3, pp. 821-825, 2010.
12. Deshpande, R., Cheng, Y. T., and Verbrugge, M. W., "Modeling diffusion-induced stress in nanowire electrode structures," J. Power Sources, Vol. 195, No. 15, pp. 5081-5088, 2010.
13. Gao, Y. F. and Zhou, M., "Strong stress-enhanced diffusion in amorphous lithium alloy nanowire electrodes," J. Appl. Phys., Vol. 109, No. 1, Paper No. 014310, 2011.
14. Liu, X. H., Zheng, H., Zhong, L., Huang, S., Karki, K., Zhang, L. Q., Liu, Y., Kushima, A., Liang, W. T., Wang, J. W., Cho, J.-H., Epstein, E., Dayeh, S. A., Picraux, S. T., Zhu, T., Li, J., Sullivan, J. P., Cumings, J., Wang, C., Mao, S., Ye, Z. Z., Zhang, S., and Huang, J. Y., "Anisotropic swelling and fracture of silicon nanowires during lithiation," Nano Letters, Vol. 11, No. 8, pp. 3312-3318, 2011.
15. Zhao, K. J., Pharr, M., Cai, S. Q., Vlassak, J. J., and Suo, Z. G., "Large plastic deformation in high-capacity lithium-ion batteries caused by charge and discharge," J. Am. Ceram. Soc., Vol. 94, No. 28712, pp. S226-S235, 2011.
16. Chevrier, V. L., Zwanziger, J. W., and Dahn, J. R., "First principles studies of silicon as a negative electrode material for lithium-ion batteries," Can. J. Phys., Vol. 87, No. 6, pp. 625-632, 2009.
17. Shenoy, V. B., Johari, P., and Qi, Y., "Elastic softening of amorphous and crystalline li-si phases with increasing li concentration: A first-principles study," J. Power Sources, Vol. 195, No. 19, pp. 6825-6830, 2010.
18. Kim, H., Chou, C. Y., Ekerdt, J. G., and Hwang, G. S., "Structure and properties of li-si alloys: A first-principles study," J. Phys. Chem. C, Vol. 115, No. 5, pp. 2514-2521, 2011.
19. Winter, M. and Besenhard, J. O., "Electrochemical lithiation of tin and tin-based intermetallics and composites," Electrochim. Acta, Vol. 45, No. 1-2, pp. 31-50, 1999.
20. Sangster, J. and Bale, C. W., "The li-sn (lithium-tin) system," J. Phase Equilib., Vol. 19, No. 1, pp. 70-75, 1998.
21. Courtney, I. A., Tse, J. S., Mao, O., Hafner, J., and Dahn, J. R., "Ab initio calculation of the lithium-tin voltage profile," Physical Review B, Vol. 58, No. 23, pp. 15583-15588, 1998.
22. Stournara, M. E., Guduru, P. R., and Shenoy, V. B., "Elastic behavior of crystalline li-sn phases with increasing li concentration," J. Power Sources, Vol. 208, pp. 165-169, 2012.
23. Blochl, P. E., "Projector augmented-wave method," Physical Review B, Vol. 50, No. 24, pp. 17953-17979, 1994.
24. Kresse, G. and Furthmuller, J., "Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set," Physical Review B, Vol. 54, No. 16, pp. 11169-11186, 1996.
25. Chung, D. H. and Buessem, W. R., "The Voigt-Reuss-Hill (VRH) Approximation and Elastic Moduli of Polycrystalline ZnO, TiO2 (Rutile), and α-Al2O3," J. Appl. Phys., Vol. 39, No. 6, pp. 2777-2782, 1968.
26. Wortman, J. J. and Evans, R. A., "Youngs modulus, shear modulus, and poissons ratio in silicon and germanium," J. Appl. Phys., Vol. 36, No. 1, pp. 153-156, 1965.
27. Kluge, M. D., Ray, J. R., and Rahman, A., "Molecular dynamic calculation of elastic-constants of silicon," J. Chem. Phys., Vol. 85, No. 7, pp. 4028-4031, 1986.
28. Kluge, M. D. and Ray, J. R., "Elastic-constants and density of states of a molecular-dynamics model of amorphous-silicon," Physical Review B, Vol. 37, No. 8, pp. 4132-4136, 1988.
29. Chou, C. Y., Kim, H., and Hwang, G. S., "A comparative first-principles study of the structure, energetics, and properties of li-m (m = si, ge, sn) alloys," J. Phys. Chem. C, Vol. 115, No. 40, pp. 20018-20026, 2011.
30. Lee, S. S., Heo, D. E., and Lee, J. K., "Modified damage initiation criterion for the cohesive boundary element," Int. J. Precis. Eng. Manuf., Vol. 11, No. 4, pp. 577-581, 2010.