TY - JOUR
T1 - Monte carlo and molecular dynamics simulation of disorder in the Ag + fast ion conductors pearceite and polybasite
AU - Welberry, T. R.
AU - Paściak, M.
PY - 2011/1
Y1 - 2011/1
N2 - The pearceite-polybasite group of minerals (i.e., pearceite, antimonpearceite, arsenpolybasite, and polybasite) of general stoichiometry [M 6 I T 2 III S7][Ag 9 I 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.
AB - The pearceite-polybasite group of minerals (i.e., pearceite, antimonpearceite, arsenpolybasite, and polybasite) of general stoichiometry [M 6 I T 2 III S7][Ag 9 I 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.
UR - http://www.scopus.com/inward/record.url?scp=78650727144&partnerID=8YFLogxK
U2 - 10.1007/s11661-010-0243-1
DO - 10.1007/s11661-010-0243-1
M3 - Article
SN - 1073-5623
VL - 42
SP - 6
EP - 13
JO - Metallurgical and Materials Transactions A: Physical Metallurgy and Materials Science
JF - Metallurgical and Materials Transactions A: Physical Metallurgy and Materials Science
IS - 1
ER -