کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1558820 | 1513812 | 2015 | 13 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Modeling of Fe-W phase diagram using first principles and phonons calculations
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
مهندسی مواد
دانش مواد (عمومی)
پیش نمایش صفحه اول مقاله

چکیده انگلیسی
In the present work, new descriptions of the thermodynamic properties of the Fe-W system were established based on the Calphad approach using the PARROT module of the Thermo-Calc software. For the present work, existing experimental data from the available literature and own thermodynamic data of the intermediate intermetallic phases based on atomistic computational tools, i.e. density functional theory (DFT) and phonon calculations, were used. Two different phase diagrams of this system were made using the enthalpy of formation data at 0Â K from DFT only or the finite temperature Gibbs energies from phonon calculations, respectively, for the description of the end-member Gibbs energies according to the chosen sublattice models.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Calphad - Volume 50, September 2015, Pages 92-104
Journal: Calphad - Volume 50, September 2015, Pages 92-104
نویسندگان
Aurélie Jacob, Clemens Schmetterer, Lorenz Singheiser, Angus Gray-Weale, Bengt Hallstedt, Andrew Watson,