کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1590755 | 1515464 | 2007 | 5 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Theoretical investigation to thermal equilibrium concentration of point defect through first-principles calculation
دانلود مقاله + سفارش ترجمه
دانلود مقاله ISI انگلیسی
رایگان برای ایرانیان
کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
مهندسی مواد
دانش مواد (عمومی)
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
First-principles calculations based on density functional theory enable us to quantify the thermal equilibrium concentration of a point defect through calculating the formation energy of the defect. In order to know the formation energy, we need three parameters: the energy difference between defective and perfect systems, chemical potential of constitutive atoms and Fermi level. The energy difference is obtained from calculations based on “supercell method”. The energy of a supercell with a charged defect should be corrected by an appropriate way such as alignment of electrostatic potential. The chemical potential and Fermi level can be fixed from conditions of phase equilibrium and charge neutrality.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Science and Technology of Advanced Materials - Volume 8, Issue 6, September 2007, Pages 519-523
Journal: Science and Technology of Advanced Materials - Volume 8, Issue 6, September 2007, Pages 519-523
نویسندگان
Akihide Kuwabara,