Elastic softening of amorphous and crystalline Li–Si Phases with increasing Li concentration: A first-principles study

作者: V.B. Shenoy , P. Johari , Y. Qi

DOI: 10.1016/J.JPOWSOUR.2010.04.044

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摘要: Abstract Knowledge of the elastic properties Li–Si alloys as a function Li concentration is crucial in development reliable deformation and fracture mechanics models for Si anodes Li-ion batteries. Here, we have studied these using first-principles calculations both amorphous crystalline phases observed during lithiation anodes. In case alloys, present anisotropic tensors well homogenized Young's, shear, bulk moduli Poisson's ratios. We find that while decrease an approximately linear manner with increasing leading to significant softening (by about one order magnitude) systems, ratios remain range 0.05–0.20 0.20–0.30 respectively. Further, given concentration, structures are elastically somewhat softer than their counterparts, difference being more (about 30–40%) Li-poor phases. Our results underscore importance including dependence constants analysis stress fields de-lithiation

参考文章(38)
Yoshiyuki Kubota, Mary Clare Sison Escaño, Hiroshi Nakanishi, Hideaki Kasai, Crystal and electronic structure of Li15Si4 Journal of Applied Physics. ,vol. 102, pp. 053704- ,(2007) , 10.1063/1.2775999
Lev Davidovich Landau, Evgenii Mikhailovich Lifshitz, Theory of elasticity ,(1951)
H. van Leuken, G. A. de Wijs, W. van der Lugt, R. A. de Groot, Electronic structure of Li12Si7 Physical Review B. ,vol. 53, pp. 10599- 10604 ,(1996) , 10.1103/PHYSREVB.53.10599
T. D. Hatchard, J. R. Dahn, In Situ XRD and Electrochemical Study of the Reaction of Lithium with Amorphous Silicon Journal of The Electrochemical Society. ,vol. 151, ,(2004) , 10.1149/1.1739217
V. L. Chevrier, J. W. Zwanziger, J. R. Dahn, First principles studies of silicon as a negative electrode material for lithium-ion batteries Canadian Journal of Physics. ,vol. 87, pp. 625- 632 ,(2009) , 10.1139/P09-031
R Hill, The Elastic Behaviour of a Crystalline Aggregate Proceedings of the Physical Society. Section A. ,vol. 65, pp. 349- 354 ,(1952) , 10.1088/0370-1298/65/5/307
V.L. Chevrier, J.W. Zwanziger, J.R. Dahn, First principles study of Li–Si crystalline phases: Charge transfer, electronic structure, and lattice vibrations Journal of Alloys and Compounds. ,vol. 496, pp. 25- 36 ,(2010) , 10.1016/J.JALLCOM.2010.01.142