Hydrides and deuterides of Lithium and Sodium: Model potentials and their use in defect lattice

Add time:09/05/2019    Source:sciencedirect.com

The reliability of a recently derived potential model is tested by studying the various defect properties, such as the intrinsic defect energies (Schottky, Frenkel and antisite-pair defect energies), activation and Arrhenius energies of migration for hydrides and deutendes of lithium and sodium. The predicted anion vacancy activation energies are smaller and comparable with the cation values. The values thus obtained are insufficient to explain the curvature in the conductivity plot of ionic (lithium) compounds. From the study it is suggested that both interstitials and vacancies play an important role in the ionic conduction of hydrides and deutendes of lithium and sodium. Finally, a comparison of the calculated properties with the experimental data (where available) shows the validity and reliability of the derived potentials.

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