Computer Modeling of Crystalline Electrolytes – Lithium Thiophosphates and Phosphates
نویسندگان
چکیده
During the last 5 years, lithium thiophosphate solid electrolyte materials have been developed[1, 2, 3, 4, 5] for use in all-solid-state rechargeable batteries. In particular, crystalline Li7P3S11 has been characterized as a superionic conducting material[2, 3, 4, 5] possessing room temperature conductivities as high as 10−3 S/cm, which is 1000 times greater than that of the commercial solid electrolyte material LiPON.[6] Building on our previous work,[7] we report on computer modeling studies of this material as well as those of related phosphates. We present results on meta-stable crystal structures, formation energies, and mechanisms of Li ion migration.
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