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First Principles Simulations of Li Ion Migration in Materials Related to LiPON Electrolytes

In an effort to understand stability and ionic conduction mechanisms in the LiPON family of solid electrolytes, we have carried out first principles calculations of several related crystalline materials. Simulation results include heats of formation, zone center lattice vibrational modes, and activation energies for Li ion migration. In the course of this work, we discovered new stable crystalline forms of Li2PO2N, based on the previously known phosphate chain structure of LiPO3.