About this Abstract |
Meeting |
2023 TMS Annual Meeting & Exhibition
|
Symposium
|
Computational Thermodynamics and Kinetics
|
Presentation Title |
Diffusion and Chemo-mechanics of Li-metal Alloys |
Author(s) |
Anton Van der Ven, Sesha Sai Behara |
On-Site Speaker (Planned) |
Anton Van der Ven |
Abstract Scope |
Commercial Li-ion batteries rely on intercalation reactions within their electrodes. However, the desire to increase energy density is pushing the field away from graphite intercalation compounds to higher capacity anodes. One approach is to rely on metallic Li and on alloying reactions at the anode electrode. This talk will describe the results of first-principles statistical mechanics studies of phase stability and kinetics of Li-metal alloys. Li forms a rich variety of intermetallic compounds with different metals from the periodic table. Many of the intermetallic compounds can be viewed as unique orderings of Li and metal on the sites of simple parent crystal structures. Several Li-intermetallic compounds are surprisingly tolerant to anti-site defects and vacancy formation, an important property to enable rapid interdiffusion between Li and metallic alloying elements. Structural pathways that underly martensitic transformations are also widespread amongst Li-intermetallic compounds leading to intriguing chemo-mechanical couplings. |
Proceedings Inclusion? |
Planned: |
Keywords |
Energy Conversion and Storage, Computational Materials Science & Engineering, Modeling and Simulation |