Lithium concentration dependent structure and mechanics of amorphous silicon

Sitinamaluwa, H. S. and Wang, M. C. and Will, G and Senadeera, W. and Zhang, S. and Yan, C. (2016) Lithium concentration dependent structure and mechanics of amorphous silicon. Journal of Applied Physics, 119 (24). pp. 1-6. ISSN 0021-8979


A better understanding of lithium-silicon alloying mechanisms and associated mechanical behavior is essential for the design of Si-based electrodes for Li-ion batteries. Unfortunately, the relationship between the dynamic mechanical response and microstructure evolution during lithiation and delithiation has not been well understood. We use molecular dynamic simulations to investigate lithiated amorphous silicon with a focus to the evolution of its microstructure, phase composition, and stress generation. The results show that the formation of LixSi alloy phase is via different mechanisms,depending on Li concentration. In these alloy phases, the increase in Li concentration results in reduction of modulus of elasticity and fracture strength but increase in ductility in tension. For a LixSi system with uniform Li distribution, volume change induced stress is well below the fracture strength in tension.

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Item Type: Article (Commonwealth Reporting Category C)
Refereed: Yes
Item Status: Live Archive
Additional Information: Published version deposited in accordance with the copyright policy of the publisher.
Faculty / Department / School: Current - Faculty of Health, Engineering and Sciences - School of Mechanical and Electrical Engineering
Date Deposited: 22 Feb 2017 23:30
Last Modified: 06 Mar 2018 07:08
Uncontrolled Keywords: mechanical behavior, lithium silicon alloy, microstructure
Fields of Research : 09 Engineering > 0912 Materials Engineering > 091202 Composite and Hybrid Materials
Socio-Economic Objective: E Expanding Knowledge > 97 Expanding Knowledge > 970109 Expanding Knowledge in Engineering
Identification Number or DOI: 10.1063/1.4954683

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