About this Abstract |
| Meeting |
2026 TMS Annual Meeting & Exhibition
|
| Symposium
|
Thermodynamics and Kinetics of Alloys IV
|
| Presentation Title |
The rich thermodynamics and kinetics of Li alloys for the anodes of Li batteries |
| Author(s) |
Anton Van der Ven, Sesha Sai Behara, Jeremiah Thomas, Brian Puchala |
| On-Site Speaker (Planned) |
Anton Van der Ven |
| Abstract Scope |
Li alloys are of interest for the anodes of all-solid-state Li batteries. Elements such as Al, Mg, Sn, Sb, Zn, In and Ag react with lithium to form a series of intermetallic compounds and solid solutions. The alloying reactions require nucleation and diffusional growth and are characterized by complex microstructural evolution. In this talk we will describe the intriguing thermodynamics and diffusion kinetics of lithium alloys as predicted with first-principles statistical mechanics methods. Diffusion in intermetallic compounds is often mediated by dilute vacancies and results in local disordering through the formation of anti-site defects. In some Li intermetallics, such as the B2 LiAg compound, two-atom hops and second-nearest neighbor hops are essential to mediate diffusion. In others, such as B32 LiAl, high vacancy concentrations enable super atom diffusivity. New approaches will be described to calculate the free energy barrier of coherent nucleation of intermetallics. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Modeling and Simulation, Phase Transformations, Machine Learning |