کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1561453 1513940 2013 6 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Physical properties of high-pressure scheelite YVO4 from density functional calculations
موضوعات مرتبط
مهندسی و علوم پایه سایر رشته های مهندسی مکانیک محاسباتی
پیش نمایش صفحه اول مقاله
Physical properties of high-pressure scheelite YVO4 from density functional calculations
چکیده انگلیسی

The electronic structure, mechanical properties, optical properties and thermodynamic properties of high pressure scheelite-type YVO4 are investigated using the pseudopotential plane wave method within the local density approximation (LDA) and generalized gradient approximation (GGA). The elastic constants Cij, the aggregate elastic moduli (B, G and E), the Poisson’s ratio and elastic anisotropy have been investigated. It is observed that there is a weak optical anisotropy, which results from its special crystal structure and electronic structure. Thermodynamic properties such as heat capacity and thermal expansion coefficient of YVO4 are discussed within 0–16 GPa and 0–1200 K using quasi-harmonic Debye model considering the phonon effects.


• This paper systematically studied physical properties of scheelite YVO4.
• Scheelite YVO4 is mechanically stable and it is ductile for B/G > 1.75 and v > 0.26.
• The anisotropy index AU for scheelite YVO4 is 0.375, so it is slightly anisotropic.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Computational Materials Science - Volume 69, March 2013, Pages 527–532
نویسندگان
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