Unraveling Li-ion transport mechanisms in high-entropy anion-disordered argyrodites <i>via</i> machine-learned interatomic potentials
Myeongcho Jang, K.-H. Park, Hun‐Gi Jung, Kyung Yoon Chung, Joon Hyung Shim, Ohmin Kwon, Seungho Yu
Abstract
Machine-learned interatomic potentials enable analysis of Li-ion conduction, revealing that high-entropy anion-disordered argyrodites enhance ionic conductivity through inter-cage migration.
Topics & Concepts
IonInteratomic potentialChemical physicsMaterials scienceStatistical physicsPhysicsChemistryComputational chemistryMolecular dynamicsQuantum mechanicsElectrochemical Analysis and ApplicationsMachine Learning in Materials ScienceRadioactive element chemistry and processing