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Monte Carlo and molecular dynamics simulation of disorder in the Ag + fast ion conductors Pearceite and Polybasite

Welberry, Thomas; Pasciak, Marek


The pearceite-polybasite group of minerals (i.e., pearceite, antimonpearceite, arsenpolybasite, and polybasite) of general stoichiometry [M 6I T 2III S7][Ag 9I CuIS4], 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 temperatures (only slightly above or below room temperature[1]). The average crystal structure determination of these materials shows the positions of the Ag+ ions to be smeared...[Show more]

CollectionsANU Research Publications
Date published: 2011
Type: Journal article
Source: Metallurgical and Materials Transactions A
DOI: 10.1007/s11661-010-0243-1


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