Get 20M+ Full-Text Papers For Less Than $1.50/day. Start a 14-Day Trial for You or Your Team.

Learn More →

Computer modeling of the local structure, mixing properties, and stability of binary oxide solid solutions with corundum structure

Computer modeling of the local structure, mixing properties, and stability of binary oxide solid... Abstract An original technique of computer modeling of substitutional solid solutions has been applied to Al2O3-Cr2O3, Al2O3-Fe2O3, and Fe2O3-Cr2O3 binary systems. The parameters of semiempirical interatomic potentials were optimized using the experimentally studied structural, elastic, and thermodynamic properties of pure components. Among point defects, the most energetically favorable ones for all three oxides are Schottky vacancy quintets. To model (M 1x M 21 − x )2O3 solid solutions, 4 × 4 × 1 disordered supercells with M 1: M 2 cation ratios of 1: 5, 1: 2, 1: 1, 2: 1, and 5: 1 have been constructed in the cation sublattice containing 192 atoms. The mixing enthalpy and volume, interaction parameters, bulk moduli, and vibrational entropy were found by minimizing the interatomic interaction energy in supercells with the symmetry P1. Calculations of the Gibbs energy made it possible to estimate the fields of stability of the Al2O3-Cr2O3 and Al2O3-Fe2O3 solid solutions; these estimates were compared with the experimental data. Histograms of M-M, M-O, and O-O interatomic distances were constructed and the local structure was analyzed for the Al1.0Cr1.0O3, Al1.0Fe1.0O3, and Fe1.0Cr1.0O3 compositions. http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png Crystallography Reports Springer Journals

Computer modeling of the local structure, mixing properties, and stability of binary oxide solid solutions with corundum structure

Crystallography Reports , Volume 53 (5): 9 – Sep 1, 2008

Loading next page...
 
/lp/springer-journals/computer-modeling-of-the-local-structure-mixing-properties-and-oBATrl0k2J

References (21)

Publisher
Springer Journals
Copyright
2008 Pleiades Publishing, Ltd.
ISSN
1063-7745
eISSN
1562-689X
DOI
10.1134/s1063774508050052
Publisher site
See Article on Publisher Site

Abstract

Abstract An original technique of computer modeling of substitutional solid solutions has been applied to Al2O3-Cr2O3, Al2O3-Fe2O3, and Fe2O3-Cr2O3 binary systems. The parameters of semiempirical interatomic potentials were optimized using the experimentally studied structural, elastic, and thermodynamic properties of pure components. Among point defects, the most energetically favorable ones for all three oxides are Schottky vacancy quintets. To model (M 1x M 21 − x )2O3 solid solutions, 4 × 4 × 1 disordered supercells with M 1: M 2 cation ratios of 1: 5, 1: 2, 1: 1, 2: 1, and 5: 1 have been constructed in the cation sublattice containing 192 atoms. The mixing enthalpy and volume, interaction parameters, bulk moduli, and vibrational entropy were found by minimizing the interatomic interaction energy in supercells with the symmetry P1. Calculations of the Gibbs energy made it possible to estimate the fields of stability of the Al2O3-Cr2O3 and Al2O3-Fe2O3 solid solutions; these estimates were compared with the experimental data. Histograms of M-M, M-O, and O-O interatomic distances were constructed and the local structure was analyzed for the Al1.0Cr1.0O3, Al1.0Fe1.0O3, and Fe1.0Cr1.0O3 compositions.

Journal

Crystallography ReportsSpringer Journals

Published: Sep 1, 2008

Keywords: Crystallography and Scattering Methods

There are no references for this article.