A density-functional and molecular-dynamics study on the physical properties of yttrium-doped tantalum oxynitride
- Institut fuer Anorganische Chemie, RWTH Aachen, Landoltweg 1, 52056 Aachen (Germany)
- Institut fuer Chemie, TU Berlin, Strasse des 17. Juni 135, 10623 Berlin (Germany)
Fluorite-type phases in the system Y-Ta-O-N have been studied using both first-principle electronic-structure calculations and molecular-dynamic simulations to validate the structural data and to explain unusual asymmetric reflection profiles observed in the experimental X-ray diffraction patterns. We provide evidence that the compounds may be macroscopically described as to represent cubic fluorite-type defect structures despite the fact that DFT calculations clearly show that all crystallographic unit cells appear as triclinically distorted. Additionally, we find that there is a minute (but hardly significant) tendency for anionic ordering at absolute zero temperature but none under reaction conditions. - Graphical abstract: Structural result of a room-temperature molecular-dynamic simulation of a supercell of Y{sub 0.125}Ta{sub 0.875}O{sub 0.875}N{open_square}{sub 0.125}.
- OSTI ID:
- 20905375
- Journal Information:
- Journal of Solid State Chemistry, Vol. 179, Issue 8; Other Information: DOI: 10.1016/j.jssc.2006.01.055; PII: S0022-4596(06)00075-2; Copyright (c) 2006 Elsevier Science B.V., Amsterdam, The Netherlands, All rights reserved; Country of input: International Atomic Energy Agency (IAEA); ISSN 0022-4596
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
CRYSTAL DEFECTS
CRYSTALLOGRAPHY
CUBIC LATTICES
DENSITY FUNCTIONAL METHOD
DOPED MATERIALS
ELECTRONIC STRUCTURE
MOLECULAR DYNAMICS METHOD
NITRIDES
OXYGEN COMPOUNDS
PHYSICAL PROPERTIES
SIMULATION
TANTALUM COMPOUNDS
TEMPERATURE RANGE 0273-0400 K
TEMPERATURE ZERO K
X-RAY DIFFRACTION
YTTRIUM COMPOUNDS