skip to main content
OSTI.GOV title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Computer simulation of superionic conductors: II. Cationic conductors. Review

Abstract

The state of the art of the molecular-dynamics simulation of superionic conductors is reviewed. The main studies devoted to the structural, dynamic, and transport properties of the basic classes of solid electrolytes with conductivity via silver, copper, lithium, sodium, and hydrogen cations are considered. The premelting effect in ionic crystals is discussed.

Authors:
 [1]
  1. Russian Academy of Sciences, Shubnikov Institute of Crystallography (Russian Federation), E-mail: ivanov@ns.crys.ras.ru
Publication Date:
OSTI Identifier:
21090940
Resource Type:
Journal Article
Resource Relation:
Journal Name: Crystallography Reports; Journal Volume: 52; Journal Issue: 2; Other Information: DOI: 10.1134/S1063774507020241; Copyright (c) 2007 Nauka/Interperiodica; Article Copyright (c) 2007 Pleiades Publishing, Inc; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
74 ATOMIC AND MOLECULAR PHYSICS; CATIONS; CHARGED-PARTICLE TRANSPORT; COMPUTERIZED SIMULATION; COPPER; HYDROGEN; IONIC CONDUCTIVITY; IONIC CRYSTALS; LITHIUM; MOLECULAR DYNAMICS METHOD; SILVER; SODIUM; SOLID ELECTROLYTES

Citation Formats

Ivanov-Shitz, A. K.. Computer simulation of superionic conductors: II. Cationic conductors. Review. United States: N. p., 2007. Web. doi:10.1134/S1063774507020241.
Ivanov-Shitz, A. K.. Computer simulation of superionic conductors: II. Cationic conductors. Review. United States. doi:10.1134/S1063774507020241.
Ivanov-Shitz, A. K.. Thu . "Computer simulation of superionic conductors: II. Cationic conductors. Review". United States. doi:10.1134/S1063774507020241.
@article{osti_21090940,
title = {Computer simulation of superionic conductors: II. Cationic conductors. Review},
author = {Ivanov-Shitz, A. K.},
abstractNote = {The state of the art of the molecular-dynamics simulation of superionic conductors is reviewed. The main studies devoted to the structural, dynamic, and transport properties of the basic classes of solid electrolytes with conductivity via silver, copper, lithium, sodium, and hydrogen cations are considered. The premelting effect in ionic crystals is discussed.},
doi = {10.1134/S1063774507020241},
journal = {Crystallography Reports},
number = 2,
volume = 52,
place = {United States},
year = {Thu Mar 15 00:00:00 EDT 2007},
month = {Thu Mar 15 00:00:00 EDT 2007}
}
  • Automated equipment was developed for determining the admittance of solid electrolytes over the frequency range from 10 to 10/sup 11/ Hz. A four-electrode technique was used at audio- and low radio-frequencies up to 10/sup 6/ Hz. At wavelengths in the meter and centimeter band, coaxial lines were used to determine the complex reflection coefficients. At wavelengths in the millimeter band, complex reflection coefficients were measured by determining the field strengths in a few points of the standing wave. The methods developed were used to determine the admittance and dielectric permittivities of solid electrolytes: Na/sub 2/O x 10Al/sub 2/O/sub 3/, Na/submore » 3/Fe/sub 2/(PO/sub 4/)/sub 3/, and Ag/sub 4/RbI/sub 5/.« less
  • The ..cap alpha..arrow-right-left..beta.. phase transition in AgI is studied with use of the new molecular-dynamics technique which allows for a dynamical variation of the shape and size of the cell. In the present model, upon heating of ..beta..-AgI, the iodine ions undergo a hcp..-->..bcc transformation and silver ions become mobile, whereas the reverse transformation is observed on cooling of ..cap alpha..-AgI. The calculated ..cap alpha..arrow-right-left..beta.. transition temperature and structural and dynamical properties are in good agreement with experiments.
  • The new superionic conductors Ag{sub 4}Zr{sub 3}S{sub 8} and Ag{sub 3.8}Sn{sub 3}S{sub 8} crystallize both in cubic space groups with lattice parameters a = 10.9427(3) {angstrom} (P4{sub 3}32, Z = 4, and {rho} = 4.87 g cm{sup -3}) and a = 10.8013(4) {angstrom} (P4{sub 1}32, Z = 4, and {rho} = 5.39 g cm{sup -3}), respectively. These compounds have similar sulfur packing consisting of sulfur octahedra sharing common edges. In both cases the M cations, either Zr or Sn, are located inside the sulfur octahedra (12d sites). The main crystallographic difference between the two structures is the silver packing. Inmore » Ag{sub 4}Zr{sub 3}S{sub 8} the silver ions are located in three different tetrahedral sites, two of them being partially occupied. For Ag{sub 3.8}Sn{sub 3}S{sub 8} the silver ions are exclusively situated in statistically occupied octahedral sites (12d and 4b sites) giving a rock-salt-type lattice. From the properties point of view, they are both mixed conductors exhibiting a relatively high ionic conductivity. The ionic {sigma}{sub Ag}+ and total conductivities were measured from room temperature to 205{degrees}C.« less
  • The effect of nitrogen incorporation into yttria-stabilized zirconia on the electrical conductivity is investigated by impedance spectroscopy. Under isothermal conditions, the conductivity depends on the total concentration of anion vacancies, independent of doping with aliovalent cations (Y{sup 3+}) or anions (N{sup 3{minus}}). The analysis of the Arrhenius plots results in higher activation energies for the oxynitrides than for nitrogen-free Y-Zr-O samples.