Journal
MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING
Volume 21, Issue 7, Pages -Publisher
IOP PUBLISHING LTD
DOI: 10.1088/0965-0393/21/7/074002
Keywords
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Funding
- NSF [CMMI-1100205, CMMI-1201058]
- Fluid Interface Reactions, Structures and Transport (FIRST) Center, an Energy Frontier Research Center
- US Department of Energy, Office of Science, Office of Basic Energy Sciences
- US Army Research Laboratory through the Collaborative Research Alliance (CRA) for Multi Scale Multidisciplinary Modeling of Electronic Materials (MSME)
- Div Of Civil, Mechanical, & Manufact Inn
- Directorate For Engineering [1201058] Funding Source: National Science Foundation
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Silicon is a high-capacity anode material for lithium-ion batteries. Electrochemical cycling of Si electrodes usually produces amorphous LixSi (a-LixSi) alloys at room temperature. Despite intensive investigation of the electrochemical behaviors of a-LixSi alloys, their mechanical properties and underlying atomistic mechanisms remain largely unexplored. Here we perform molecular dynamics simulations to characterize the mechanical properties of a-LixSi with a newly developed reactive force field (ReaxFF). We compute the yield and fracture strengths of a-LixSi alloys under a variety of chemomechanical loading conditions, including the constrained thin-film lithiation, biaxial compression, uniaxial tension and compression. Effects of loading sequence and stress state are investigated to correlate the mechanical responses with the dominant atomic bonding, featuring a transition from the covalent to the metallic glass characteristics with increasing Li concentration. The results provide mechanistic insights for interpreting experiments, understanding properties and designing new experiments on a-LixSi alloys, which are essential to the development of durable Si electrodes for high-performance lithium-ion batteries.
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