Prof. De-En JiangUSA
Vanderbilt University
| 2025-present to present | | H. Eugene McBrayer Chair in Chemical Engineering |
| 2022 - present | | Professor of Chemical and Biomolecular Engineering |
| 2020 - 2022 | | Professor of Chemistry |
computational materials and chemistry
Ion Transport in Superionic Amorphous Halides
TBA TBA
AI Application In Material Structure And Process Development/TBA
In this talk, I will discuss our recent work in applying machine-learning force fields (MLFFs) to predict and discover new amorphous halides as solid-state electrolytes for all solid-state Li batteries. First, we validate our approach by obtaining highly accurate simulated activation energies of Li-ion transport in LiTaCl6 and LiNbCl6 in comparison with the experiment. Next we predict that amorphous Li2ZrCl6 and Li2HfCl6 doubles room-temperature Li-ion conductivities of LiTaCl6 and LiNbCl6 to 21 and 25 mS·cm-1, respectively, which potentially set a new benchmark for halide-based solid electrolytes. More important, we show that the superiority of Li2ZrCl6 and Li2HfCl6 to LiTaCl6 and LiNbCl6 stems from a reduction in high-frequency modes of the Li-ion vibrational density of states (VDOS) and that the band center of the VDOS can be used as a descriptor to predict Li-ion conductivity in amorphous halides.