2 papers
cond-mat.mtrl-sci2026
A Comparative Study of Molecular Dynamics Approaches for Simulating Ionic Conductivity in Solid Lithium Electrolytes
Dounia Shaaban Kabakibo, Félix Therrien, Yoshua Bengio +4
Accurate prediction of ionic conductivity is critical for the design of high-performance solid-state electrolytes in next-generation batteries. We benchmark molecular dynamics (MD)…
cond-mat.mtrl-sci2024
GAP-DFT: A graph-based alchemical perturbation density functional theory for catalytic high-entropy alloys
Mohamed Hendy, Okan K. Orhan, Homin Shin +2
High-entropy alloys (HEAs) exhibit exceptional catalytic performance due to their complex surface structures. However, the vast number of active binding sites in HEAs, as opposed t…