کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1333498 979082 2006 6 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
A density-functional and molecular-dynamics study on the physical properties of yttrium-doped tantalum oxynitride
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی معدنی
پیش نمایش صفحه اول مقاله
A density-functional and molecular-dynamics study on the physical properties of yttrium-doped tantalum oxynitride
چکیده انگلیسی

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

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Solid State Chemistry - Volume 179, Issue 8, August 2006, Pages 2265–2270
نویسندگان
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