Welberry, T. R. & Pasciak, M. (2011): Monte Carlo and molecular dynamics simulation of disorder in the Ag+ fast ion conductors pearceite and polybasite. Metallurgical and Materials Transactions A42, 6-13.
The pearceite-polybasite group of minerals (i.e., pearceite, antimonpearceite, arsenpolybasite, and polybasite) of general stoichiometry [MTS7][AgCuIS4], with M = Ag+, Cu+ and T = As3+, Sb3+, occur relatively commonly in nature. All have recently been shown to exhibit Ag + fast ion conduction at rather low temps. (only slightly above or below room temp.[1]). The av. crystal structure detn. of these materials shows the positions of the Ag+ ions to be smeared out or delocalized within sheets in an ordered framework structure comprised of the other ions. At the same time, strong and highly structured diffuse scattering has been obsd., which contains diffuse peaks that are incommensurate with the diffraction peaks of the framework structure. In order to try to understand the origins of the fast ion conduction properties of these materials, we have used computer simulation of a model system (Monte Carlo and mol. dynamics (MD)) to analyze this obsd. diffuse scattering.
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