کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
10714195 | 1025571 | 2012 | 6 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Electronic structure, elastic and thermodynamic properties of α-phase Na3N under pressure from first principles
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موضوعات مرتبط
مهندسی و علوم پایه
فیزیک و نجوم
فیزیک ماده چگال
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چکیده انگلیسی
The structural, electronic, elastic and thermodynamic properties of α-phase Na3N under pressure are investigated by performing first principles calculations within generalized gradient approximation. The elastic constants, bulk modulus, shear modulus, Young's modulus, and Poisson's ratio dependencies on pressure are also calculated. The thermodynamic properties of the α-phase Na3N are calculated using the quasi-harmonic Debye model. The dependencies of the heat capacity and the thermal expansion coefficient, as well as the Grüneisen parameter on pressure and temperature are investigated systematically in the ranges of 0-1 GPa and 0-100 K.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Physica B: Condensed Matter - Volume 407, Issue 12, 15 June 2012, Pages 2272-2277
Journal: Physica B: Condensed Matter - Volume 407, Issue 12, 15 June 2012, Pages 2272-2277
نویسندگان
Fanjie Kong, Yanhua Liu, Baolin Wang, Yanzong Wang, Yanfei Hu, Lili Wang, Lijuan Tang,