Journal
JOURNAL OF POWER SOURCES
Volume 207, Issue -, Pages 150-159Publisher
ELSEVIER
DOI: 10.1016/j.jpowsour.2012.01.145
Keywords
Li-ion battery; Li-Si alloy; Modified embedded atom method; Particle swarm optimization; Disordered-ordered transition
Funding
- ISEN at Northwestern University
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A second nearest-neighbor modified embedded atom method (2NN MEAM) interatomic potential for lithium-silicon (Li-Si) alloys is developed by using the particle swarm optimization (PSO) method in conjunction with ab initio calculations. It is shown that the new interatomic potential is capable of simulating the transition from disordered to ordered states of Li-Si crystalline structures, an indication of the stability and robustness of the interatomic potential at finite temperature. Examples are given to demonstrate that the new interatomic potential is also capable of predicting the material properties of both crystalline and amorphous Li-Si alloys, including the elastic modulus, compositional expansion, diffusivity of Li in Li-Si alloys, plastic yield strength, etc. (C) 2012 Elsevier B.V. All rights reserved.
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