Highly reliable and large-scale simulations of promising argyrodite solid-state electrolytes using a machine-learned moment tensor potential
Ji Hoon Kim, Byeongsun Jun, Yong Jun Jang, Sun Ho Choi, Seong Hyeon Choi, Sung Man Cho, Yong-Gu Kim, Byung‐Hyun Kim, Sang Uck Lee
Topics & Concepts
Materials scienceIonic conductivityIonic bondingvan der Waals forceAb initioFast ion conductorChemical physicsMolecular dynamicsElectrolyteAtomic unitsConductivityAb initio quantum chemistry methodsIonComputational chemistryPhysical chemistryChemistryPhysicsMoleculeOrganic chemistryQuantum mechanicsElectrodeAdvanced Battery Materials and TechnologiesAdvancements in Battery MaterialsAdvanced NMR Techniques and Applications