About this Abstract |
Meeting |
2016 TMS Annual Meeting & Exhibition
|
Symposium
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Computational Thermodynamics and Kinetics
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Presentation Title |
The Role of Grain Boundaries for Lithium Diffusion in Graphite |
Author(s) |
, Edmund Webb, Garritt J Tucker |
On-Site Speaker (Planned) |
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Abstract Scope |
Although recent trends in energy storage technology research have moved away from traditional lithium-ion batteries, they remain highly germane due to their wide deployment in existing electronics products. Furthermore, lithium-ion based batteries remain interesting given that there still exist many unknowns regarding their nanoscale transport behavior. One example is the behavior of graphitic anodes during charging; experiments attempting to explore this have revealed a wide range of diffusion rates. Previous molecular dynamics work provided compelling evidence that grain boundaries in graphite greatly affect the initial intercalation rates of low-mass intercalants such as lithium. In simulations, rate differences emerged because of variations in the carbon ring structure at the boundary free surface terminations. Results from recent simulations will be presented herein that further reveal connections between the initial intercalation rate behavior and bulk grain boundary diffusion. Transient structural behavior such as stress, bonding characteristics, and free volume will also be discussed. |
Proceedings Inclusion? |
Planned: A print-only volume |