Molecular dynamics simulations of Ba1-xGdxF2+x solid solutions over a widetemperature range: I. Thermodynamic and transport properties

Authors
Gotlib, IY Murin, IV Piotrovskaya, EM Brodskaya, EN
Citation
Iy. Gotlib et al., Molecular dynamics simulations of Ba1-xGdxF2+x solid solutions over a widetemperature range: I. Thermodynamic and transport properties, INORG MATER, 37(9), 2001, pp. 975-978
Citations number
12
Categorie Soggetti
Apllied Physucs/Condensed Matter/Materiales Science
Journal title
INORGANIC MATERIALS
ISSN journal
00201685 → ACNP
Volume
37
Issue
9
Year of publication
2001
Pages
975 - 978
Database
ISI
SICI code
0020-1685(200109)37:9<975:MDSOBS>2.0.ZU;2-A
Abstract
The internal energy and transport properties of Ba1-xGdxF2+x solid solution s are investigated over a wide temperature range, including the superionic transition, by molecular dynamics simulations with Born-Mayer-Huggins pair potentials. The simulation results are in reasonable agreement with availab le experimental data.