Diffusion of Mobile Ions and Bond Fluctuations in Superionic Conductor CuI from<i>ab initio</i>Molecular-Dynamics Simulations

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  • Diffusion of Mobile Ions and Bond Fluctuations in Superionic Conductor CuI from ab initio Molecular-Dynamics Simulations

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The dynamic properties of mobile Cu ions in the superionic conductor CuI are studied by ab initio molecular-dynamics simulations. To investigate the bonding nature of the material, the gross charge of each ion and the overlap population between each Cu–I pair are calculated by the population analysis as a function of time. It is shown that the covalent bonding around the Cu ions weakens when they diffuse in the octahedron cage during the migration between neighboring tetrahedral sites. It is also shown that the ionicities of the Cu ions at the octahedral sites are larger than those of the Cu ions at the tetrahedral sites. These results clearly reveal that the time evolution of local bonding plays an important role in high ionic conductivity.

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