کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1811492 | 1525239 | 2011 | 5 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
First-principles study of structural and thermodynamic properties of osmium
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
فیزیک و نجوم
فیزیک ماده چگال
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: First-principles study of structural and thermodynamic properties of osmium First-principles study of structural and thermodynamic properties of osmium](/preview/png/1811492.png)
چکیده انگلیسی
We employ the first-principles plane wave pseudopotential density functional theory method to calculate the equilibrium lattice parameters of osmium and the thermodynamic properties of hcp structure osmium. The obtained lattice parameters are in good agreement with the experimental data investigated up to 58.2 GPa using radial X-ray diffraction (RXRD) together with lattice strain theory in a diamond-anvil cell and the available theoretical data of others. Through the quasi-harmonic Debye model, the dependencies of the normalized lattice parameters a/a0 and c/c0 on pressure P, the normalized primitive volume V/V0 on pressure P, the Debye temperature ÎD and the heat capacity CV on pressure P and temperature T, as well as the variation of the thermal expansion α with temperature and pressure are obtained successfully.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Physica B: Condensed Matter - Volume 406, Issues 15â16, August 2011, Pages 3065-3069
Journal: Physica B: Condensed Matter - Volume 406, Issues 15â16, August 2011, Pages 3065-3069
نویسندگان
Ke Liu, Duan-Wei He, Xiao-Lin Zhou, Hai-Hua Chen,