کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
7991070 | 1516135 | 2018 | 10 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Structures and energetics of point defects with charge states in zircon: A first-principles study
ترجمه فارسی عنوان
ساختار و انرژی نقاط نقطه با حالت های شار در زیرکون: یک مطالعه اولیه اصول
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کلمات کلیدی
محاسبات اولیه اصول، زیرکون، حالت های شارژ نقص نقطه،
موضوعات مرتبط
مهندسی و علوم پایه
مهندسی مواد
فلزات و آلیاژها
چکیده انگلیسی
The fundamental problem of point defects under different phase equilibrium conditions in zircon (ZrSiO4) is carried out by first-principles calculation. The formation energies with the structural deformation of various native defects, i.e., single vacancy, interstitial, Frenkel and Schottky pairs at different charge states are calculated, which agree well with the available results. We identify VO2+ shows an important role in non-stoichiometric regime of ZrSiO4âx (xâ¯<â¯1). When Fermi level (εF) locates close to the CBM, the VZr4â becomes more easily observed than VO2+ in O-rich environment. In turn, the most abundant interstitial defects are IZr4+ and ISi4+. The non-interacting Si Frenkel-pair, made of the association of quadruply charged defect in energy of 5.947â¯eV, is more likely to form than other type of Frenkel-pairs. By formation the complex defects associating partial and full Schottky defects requires higher formation energy. These results provide a good reference to understand storage state as well as disposal of excess weapons-grade Pu and high-actinide wastes.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Alloys and Compounds - Volume 759, 30 August 2018, Pages 60-69
Journal: Journal of Alloys and Compounds - Volume 759, 30 August 2018, Pages 60-69
نویسندگان
Xiao-Yong Yang, Shuao Wang, Yong Lu, Peng Bi, Ping Zhang, Shahid Hussain, Yong Yi, Tao Duan,