کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
7118748 | 1461406 | 2015 | 9 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Density functional perturbation theory calculations of vibrational and thermodynamic properties of Zn1âxBexO alloys
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
سایر رشته های مهندسی
مهندسی برق و الکترونیک
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
The elastic, phonon and thermodynamic properties of Zn1âxBexO alloy are investigated by performing density functional theory (DFT) and density functional perturbation theory (DFPT) calculations. The calculated lattice parameters decreases with the increase of Be content that is in good agreement with the available theoretical and experimental data. The effect of Be composition on elastic constants was investigated for Zn1âxBexO alloys. Phonon dispersion curves show that Zn1âxBexO are dynamically stable. Thermodynamic properties, including Helmholtz free energy, enthalpy, entropy and heat capacity, were evaluated under quasi-harmonic approximation using the calculated phonon density of states. Finally, the results show that Zn1âxBexO alloys with lower Be content are more thermodynamically stable. The agreement between the present results and the known data that are available only for ZnO and BeO is generally satisfactory.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Materials Science in Semiconductor Processing - Volume 40, December 2015, Pages 209-217
Journal: Materials Science in Semiconductor Processing - Volume 40, December 2015, Pages 209-217
نویسندگان
Said Lakel, Fatima Elhamra, K. Almi, H. Meradji,