|About this Abstract
||2018 TMS Annual Meeting & Exhibition
||Computational Design and Simulation of Materials (CDSM 2018): Atomistic Simulations
||Theoretical Investigation of Ag-Li-Sb System as the Anode Materials for Lithium-ion Batteries
||Marcela Trybula, Monika Bugajska, Przemyslaw Fima
|On-Site Speaker (Planned)
An interesting alternative to conventional electrode materials in lithium-ion batteries are lithium alloys with intermetallic compounds. The Ag3Sb compound has been found to be a promising electrode material for lithium-ion batteries, but the reaction scheme of Li intercalation is not entirely clear. Both Sb and Ag are active towards lithium and form binary compounds with it, but little is known regarding ternary phases formed by these elements.
We are aimed at investigating the role of Ag metal in the band structure and effect of lithium intercalation on Ag and the Ag3Sb compound to find any intermediate phases in the Ag-Li-Sb system by combining experimental results with theoretical studies.
To clarify the reaction scheme occurring in an electrochemical cell, we computed enthalpy of formation for selected binary AgLix and ternary AgxLi2Sb(1-x) compounds by performing first principles calculations. They are then confronted with CALPHAD modelling and our new experimental data.
||Planned: Supplemental Proceedings volume