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

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dc.contributor.authorWelberry, Thomas
dc.contributor.authorPasciak, Marek
dc.date.accessioned2015-12-10T22:59:30Z
dc.date.issued2011
dc.date.updated2016-02-24T10:44:28Z
dc.description.abstractThe 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.
dc.identifier.issn1073-5623
dc.identifier.urihttp://hdl.handle.net/1885/61117
dc.publisherSpringer
dc.sourceMetallurgical and Materials Transactions A
dc.subjectKeywords: 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
dc.titleMonte Carlo and molecular dynamics simulation of disorder in the Ag + fast ion conductors Pearceite and Polybasite
dc.typeJournal article
local.bibliographicCitation.issue1
local.bibliographicCitation.lastpage13
local.bibliographicCitation.startpage6
local.contributor.affiliationWelberry, Thomas, College of Physical and Mathematical Sciences, ANU
local.contributor.affiliationPasciak, Marek, College of Physical and Mathematical Sciences, ANU
local.contributor.authoremailu7500616@anu.edu.au
local.contributor.authoruidWelberry, Thomas, u7500616
local.contributor.authoruidPasciak, Marek, u4782227
local.description.embargo2037-12-31
local.description.notesImported from ARIES
local.identifier.absfor091205 - Functional Materials
local.identifier.absseo970103 - Expanding Knowledge in the Chemical Sciences
local.identifier.absseo861002 - Ceramics
local.identifier.absseo869804 - Management of Solid Waste from Manufacturing Activities
local.identifier.ariespublicationU4217927xPUB588
local.identifier.citationvolume42
local.identifier.doi10.1007/s11661-010-0243-1
local.identifier.scopusID2-s2.0-78650727144
local.identifier.thomsonID000286840300003
local.identifier.uidSubmittedByU4217927
local.type.statusPublished Version

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