Abstract
The experimental and theoretical studies of the structure of conduction channels of superionic conductors are analyzed. A crystallochemical method of modeling the conduction channels is proposed in which they are treated as sets of polyhedron Vorono-Dirichlet sections outside of impenetrable spheres of the rigid sublattice. The allowance for both weak flexibility of the spheres and their mean-square displacements relative to the sublattice points yields a channel structure that “wraps” around the Vorono-Dirichlet polyhedron edges. Modeling the interionic potential for α-AgI with the help of equipotential surfaces suggests that the mobile-ion motion slips along the conduction channel walls. For α-AgI, the set of the equipotential surfaces specifies “the minimum energy trajectory” of transition into a superionic state, while the crystallochemical “wrapping” structure corresponds to a saddle point of a multidimensional potential surface. Symmetry selection rules are used for predicting mechanical trajectories as allowed oscillation modes for the tetrahedral and octahedral fragments of α-CuI.
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Translated from Kristallografiya, Vol. 46, No. 3, 2001, pp. 485–493.
Original Russian Text Copyright © 2001 by Polyakov.
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Polyakov, V.I. Structure of conduction channels in superionic conductors: Crystallochemical modeling. Crystallogr. Rep. 46, 435–443 (2001). https://doi.org/10.1134/1.1376474
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DOI: https://doi.org/10.1134/1.1376474