Monte Carlo and molecular dynamics simulation of disorder in the Ag + fast ion conductors Pearceite and Polybasite
Date
2011
Authors
Welberry, Thomas
Pasciak, Marek
Journal Title
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Volume Title
Publisher
Springer
Abstract
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 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 observed, 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 molecular dynamics (MD)) to analyze this observed diffuse scattering.
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Keywords
Keywords: Crystal structure determination; Diffraction peaks; Diffuse scattering; Fast ion conduction; Fast-ion conductors; Framework structures; Low temperatures; Model system; Molecular dynamics simulations; MONTE CARLO; Room temperature; Structured diffuse scatt
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Source
Metallurgical and Materials Transactions A
Type
Journal article
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DOI
10.1007/s11661-010-0243-1
Restricted until
2037-12-31