کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
9837317 | 1525273 | 2005 | 7 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Thermodynamic properties of MgO under high pressure from first-principles calculations
دانلود مقاله + سفارش ترجمه
دانلود مقاله ISI انگلیسی
رایگان برای ایرانیان
کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
فیزیک و نجوم
فیزیک ماده چگال
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
The equations of state (EOS) and other thermodynamic properties of the rocksalt (RS) structure MgO are investigated by ab initio plane-wave pseudopotential density functional theory method. The obtained results are consistent with the experimental data and those calculated by others. Through the quasi-harmonic Debye model, in which the phononic effects are considered, the dependences of relative volume V/V0 on pressure P, cell volume V on temperature T, and Debye temperature Πand specific heat CV on pressure P are successfully obtained. The variation of the thermal expansion α with temperature and pressure is investigated, which shows the temperature has hardly any effect on the thermal expansion α at higher pressure.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Physica B: Condensed Matter - Volume 370, Issues 1â4, 15 December 2005, Pages 236-242
Journal: Physica B: Condensed Matter - Volume 370, Issues 1â4, 15 December 2005, Pages 236-242
نویسندگان
Lai-Yu Lu, Yan Cheng, Xiang-Rong Chen, Jun Zhu,