Optimal Composition of Li Argyrodite with Harmonious Conductivity and Chemical/Electrochemical Stability: Fine-Tuned Via Tandem Particle Swarm Optimization.

ABSTRACT: A tandem (two-step) particle swarm optimization (PSO) algorithm is implemented in the argyrodite-based multidimensional composition space for the discovery of an optimal argyrodite composition, i.e., with the highest ionic conductivity (7.78 mS cm^-1 ). To enhance the industrial adaptability, an elaborate pellet preparation procedure is not used. The optimal composition (Li_5.5 PS_4.5 Cl_0.89 Br_0.61 ) is fine-tuned to enhance its practical viability by incorporating oxygen in a stepwise manner. The final composition (Li_5.5 PS_4.23 O_0.27 Cl_0.89 Br_0.61 ), which exhibits an ionic conductivity (σ_ion ) of 6.70 mS cm^-1 and an activation barrier of 0.27 eV, is further cha

SUBMITTER: Shim S 

PROVIDER: S-EPMC9534954 | biostudies-literature | 2022 Oct

REPOSITORIES: biostudies-literature