کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
10644350 | 999377 | 2005 | 7 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Phase diagram calculations in the Co-Mo and Fe-Mo systems using first-principles results for the sigma phase
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
![عکس صفحه اول مقاله: Phase diagram calculations in the Co-Mo and Fe-Mo systems using first-principles results for the sigma phase Phase diagram calculations in the Co-Mo and Fe-Mo systems using first-principles results for the sigma phase](/preview/png/10644350.png)
چکیده انگلیسی
We calculate the phase diagrams of Co-Mo and Fe-Mo systems by means of a combination of ab initio electronic structure calculations and the CALPHAD approach. Ab initio calculations of the total energy differences between the sigma phase and standard element reference (SER) structures for pure constituents are accomplished by means of the full-potential linearized augmented plane wave (FLAPW) method in the generalized gradient approximation (GGA). During these calculations the structure relaxation is performed. The results obtained are employed as a part of the Gibbs energy describing the thermodynamics of the sigma phase. Subsequently, the thermodynamic data sets describing the sigma phases in the Co-Mo and Fe-Mo systems are optimized using the CALPHAD approach by employing both the experimental and thermodynamic data extended by ab initio calculations. Description of all other phases is taken from the literature.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Calphad - Volume 29, Issue 2, June 2005, Pages 133-139
Journal: Calphad - Volume 29, Issue 2, June 2005, Pages 133-139
نویسندگان
Jana Houserová, Jan VÅeÅ¡Å¥ál, MojmÃr Å ob,