|About this Abstract
||2016 TMS Annual Meeting & Exhibition
||Computational Thermodynamics and Kinetics
||Fast Li-ion Transport Kinetics in LiBH4-based Solid-state Electrolytes
||Zhenpeng Yao, Kyle Jay Michel, Yongsheng Zhang, Christopher Wolverton
|On-Site Speaker (Planned)
Recent experiments have shown that the high-temperature phase of LiBH4 exhibits promising Li-ion conductivity but, unfortunately, is unstable at room temperature. Substitutions of halogen and alkali elements have been proven experimentally to stabilize this high-temperature phase. We use first principles DFT calculations to study the stabilization and Li-ion conduction mechanisms for the HT phase alloyed with halogen (F, Cl, Br, I) and alkali elements (Na, K). We find that increasing the concentration of alloying elements always brings about greater stabilization effect and higher Li defect formation energies. The latter results in lower Li defect concentrations in the stabilized phase. Using kinetic Monte Carlo simulations, we evaluate the room temperature Li-ion conductivity for Li(BH4)1-xIx (x=0.25, 0.5) and Li1-xKxBH4 (x=0.25) systems. From our calculations, we predict alloying elements which yield a combination of increased Li conductivity and increased the stability of the high-temperature phase.
||Planned: A print-only volume