Atomistic insight into the dopant impacts at the garnet Li<sub>7</sub>La<sub>3</sub>Zr<sub>2</sub>O<sub>12</sub> solid electrolyte grain boundaries
Bo Gao, Randy Jalem, Yoshitaka Tateyama
Abstract
The atomic-scale impact of dopants at the grain boundary (GB) of the Li 7 La 3 Zr 2 O 12 solid electrolyte is revealed by the first-principles calculation. The preferential sites of dopants, ion diffusions, Li interstitial stabilities and phase segregations at doped GBs are uncovered.
Topics & Concepts
DopantGrain boundaryMaterials scienceElectrolyteDopingFast ion conductorPhase (matter)IonCrystallographyAnalytical Chemistry (journal)MineralogyPhysical chemistryMetallurgyChemistryMicrostructureElectrodeOptoelectronicsOrganic chemistryChromatographyAdvanced Battery Materials and TechnologiesAdvancements in Battery MaterialsFerroelectric and Piezoelectric Materials