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
موضوعات مرتبط
مهندسی و علوم پایه مهندسی مواد دانش مواد (عمومی)
پیش نمایش صفحه اول مقاله
Modeling of Fe-W phase diagram using first principles and phonons calculations
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 0 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
نویسندگان
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