کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
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1333498 | 979082 | 2006 | 6 صفحه PDF | دانلود رایگان |

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.
Structural result of a room-temperature molecular-dynamic simulation of a supercell of Y0.125Ta0.875O0.875N□0.125.Figure optionsDownload as PowerPoint slide
Journal: Journal of Solid State Chemistry - Volume 179, Issue 8, August 2006, Pages 2265–2270