Unveiling the structure and ion dynamics of amorphous Na<sub>3−<i>x</i></sub>OH<sub><i>x</i></sub>Cl antiperovskite electrolytes by first-principles molecular dynamics
Tan-Lien Pham, Mohammed Guerboub, Assil Bouzid, Mauro Boero, Carlo Massobrio, Young‐Han Shin, Guido Ori
Abstract
Amorphous antiperovskites show potential as solid-state electrolytes due to their versatile properties. Using first-principles molecular dynamics, we reveal the Na 3− x OH x Cl system's structural complexities, Na ion dynamics, H atom role, and ionic conductivity mechanisms.
Topics & Concepts
AntiperovskiteAmorphous solidMolecular dynamicsElectrolyteIonIonic conductivityChemical physicsFast ion conductorIonic bondingDynamics (music)Materials scienceAtom (system on chip)CrystallographyChemistryPhysical chemistryThermodynamicsComputational chemistryPhysicsNanotechnologyComputer scienceElectrodeNitrideEmbedded systemAcousticsOrganic chemistryLayer (electronics)Advanced Battery Materials and TechnologiesThermal Expansion and Ionic ConductivityPerovskite Materials and Applications