کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5457362 | 1515542 | 2017 | 7 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Ab initio study of the structural stability, elastic, electronic and optical properties of NaMgHiFj [(i, j) = (3, 0), (2, 1), (1, 2), (0, 3)] compounds
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
مهندسی مواد
دانش مواد (عمومی)
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
We studied the structural, elastic, electronic and optical properties of the orthorhombic NaMgH3, NaMgH2F, NaMgHF2 and NaMgF3 compounds. By means of the self-consistent CASTEP code, pseudopotentials, density functional theory in the LDA and GGA approximations, basic physical properties, such as lattice constant, shear modulus, elastic constants (Cij) and optical constants are computed. This study includes elastic parameters of mono and poly-crystalline aggregates. Derived elastic constants, such as bulk, Young's and Shear modulus, Poisson coefficient, Debye temperature and brittle/ductile behavior are estimated with the polycrystalline approach, using Voigt-Reuss-Hill theory. The calculations show that the orthorhombic Pnma structures are mechanically and dynamically stable in the pressure range (0-20Â GPa). The calculated density of states shows that the orthorhombic compounds are insulators.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Solid State Communications - Volume 261, August 2017, Pages 10-16
Journal: Solid State Communications - Volume 261, August 2017, Pages 10-16
نویسندگان
T. Chihi, M. Fatmi, B. Ghebouli,