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Title: Low temperature phase transformation in superionic conductors: A molecular dynamics study of silver sulfide

Abstract

Upon lowering the temperature below 450 K the superionic solid Ag/sub 2/ S undergoes a structural phase transformation from a bcc sulfur lattice with the space group Im3m to a monoclinic lattice with the space group P2/sub 1/ /c. We have successfully modeled this transformation using the variable size--shape form of molecular dynamics and a pair potential constructed earlier to model structural and transport properties in the superionic phase. Very good agreement is found between the partial pair distribution functions for the transformed crystal and the distribution functions calculated using the atomic positions obtained in x-ray studies. We also find good agreement between the three-body angular distributions calculated for the transformed system and distributions calculated for the structure based on the x-ray positions.

Authors:
;
Publication Date:
Research Org.:
Kinard Laboratory of Physics, Clemson University, Clemson, South Carolina 29634-1911
OSTI Identifier:
6292341
Resource Type:
Journal Article
Journal Name:
J. Chem. Phys.; (United States)
Additional Journal Information:
Journal Volume: 90:11
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; SILVER SULFIDES; CRYSTAL-PHASE TRANSFORMATIONS; IONIC CONDUCTIVITY; DISTRIBUTION FUNCTIONS; ELECTROLYTES; LOW TEMPERATURE; MEDIUM TEMPERATURE; SOLIDS; CHALCOGENIDES; ELECTRIC CONDUCTIVITY; ELECTRICAL PROPERTIES; FUNCTIONS; PHASE TRANSFORMATIONS; PHYSICAL PROPERTIES; SILVER COMPOUNDS; SULFIDES; SULFUR COMPOUNDS; TRANSITION ELEMENT COMPOUNDS; 360602* - Other Materials- Structure & Phase Studies

Citation Formats

Ray, J R, and Vashishta, P. Low temperature phase transformation in superionic conductors: A molecular dynamics study of silver sulfide. United States: N. p., 1989. Web. doi:10.1063/1.456325.
Ray, J R, & Vashishta, P. Low temperature phase transformation in superionic conductors: A molecular dynamics study of silver sulfide. United States. doi:10.1063/1.456325.
Ray, J R, and Vashishta, P. Thu . "Low temperature phase transformation in superionic conductors: A molecular dynamics study of silver sulfide". United States. doi:10.1063/1.456325.
@article{osti_6292341,
title = {Low temperature phase transformation in superionic conductors: A molecular dynamics study of silver sulfide},
author = {Ray, J R and Vashishta, P},
abstractNote = {Upon lowering the temperature below 450 K the superionic solid Ag/sub 2/ S undergoes a structural phase transformation from a bcc sulfur lattice with the space group Im3m to a monoclinic lattice with the space group P2/sub 1/ /c. We have successfully modeled this transformation using the variable size--shape form of molecular dynamics and a pair potential constructed earlier to model structural and transport properties in the superionic phase. Very good agreement is found between the partial pair distribution functions for the transformed crystal and the distribution functions calculated using the atomic positions obtained in x-ray studies. We also find good agreement between the three-body angular distributions calculated for the transformed system and distributions calculated for the structure based on the x-ray positions.},
doi = {10.1063/1.456325},
journal = {J. Chem. Phys.; (United States)},
number = ,
volume = 90:11,
place = {United States},
year = {1989},
month = {6}
}