Lithium concentration dependent structure and mechanics of amorphous silicon

Sitinamaluwa, H. S., Wang, M. C., Will, G., Senadeera, W., Zhang, S., & Yan, C. (2016) Lithium concentration dependent structure and mechanics of amorphous silicon. Journal of Applied Physics, 119(24), Article no. 245103.

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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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ID Code: 96367
Item Type: Journal Article
Refereed: Yes
Keywords: Amorphous Silicon, Mechanics, Li-ion battery, Molecular Dynamic Simulation, Fracture mechanics, Electrodes, Bond cleavage
DOI: 10.1063/1.4954683
ISSN: 1089-7550
Divisions: Current > Schools > School of Chemistry, Physics & Mechanical Engineering
Current > QUT Faculties and Divisions > Science & Engineering Faculty
Facilities: Central Analytical Research Facility, HPC – QUT Supercomputer
Copyright Owner: Copyright 2016 AIP Publishing LLC
Deposited On: 27 Jun 2016 23:05
Last Modified: 12 Jul 2016 03:58

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