Journal
JOURNAL OF POWER SOURCES
Volume 196, Issue 7, Pages 3664-3668Publisher
ELSEVIER
DOI: 10.1016/j.jpowsour.2010.11.155
Keywords
Battery; Lithium; Atomistic modeling; Silicon; Electrochemically driven solid state amorphization
Funding
- National Science Foundation [CMMI-0758554]
- Directorate For Engineering
- Div Of Civil, Mechanical, & Manufact Inn [0758554] Funding Source: National Science Foundation
- Div Of Civil, Mechanical, & Manufact Inn
- Directorate For Engineering [1100205] Funding Source: National Science Foundation
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Understanding the lithium-silicon alloying behavior is essential for achieving maximum charge capacity in the negative electrodes of lithium-ion batteries. Our atomistic simulations show that in amorphous silicon with a disordered network structure, inserted lithium atoms can find equilibrium positions in the interstices of big rings. Alternatively, lithium is incorporated into the network by the destruction and reformation of smaller rings. These atomic-level mechanisms are characterized by using the network topology measure of ring statistics, which are correlated to the lithiation responses of silicon electrodes. The results reveal the influence of lithium concentrations on the electro-chemical-mechanical behavior of silicon. Implications on the reversibility and dynamics of the lithiation process are discussed. (C) 2010 Elsevier B.V. All rights reserved.
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