2 papers
cond-mat.mtrl-sci2026
Raman Signatures of Lithium Ion Dynamics in LLZO Garnet Electrolytes: Atomistic Insights from MD-Raman Calculations
Takeru Miyagawa, Willis O'Leary, Manuel Grumet +4
Lithium lanthanum zirconate (LLZO) garnets are among the most promising solid electrolytes for next-generation batteries owing to their high ionic conductivity, chemical stability,…
cs.CE2025
A Synthesizability-Guided Pipeline for Materials Discovery
Thorben Prein, Willis O'Leary, Aikaterini Flessa Savvidou +2
Computational materials discovery relies on the generation of plausible crystal structures. The plausibility is typically judged through density functional theory methods which, wh…