کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
9793915 | 1514282 | 2005 | 10 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Thermodynamics of an empirical potential description of Fe-Cu alloys
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
مهندسی انرژی
انرژی هسته ای و مهندسی
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: Thermodynamics of an empirical potential description of Fe-Cu alloys Thermodynamics of an empirical potential description of Fe-Cu alloys](/preview/png/9793915.png)
چکیده انگلیسی
We apply molecular dynamics simulations based on a classic many-body potential to calculate the thermodynamic properties of Fe-Cu alloys. In a recent publication [E.M. Lopasso, M. Caro, A. Caro, P.E.A. Turchi, Phys. Rev. B 68 (2003) 214205], we report on computational thermodynamics tools applied to the prediction of the phase diagram of such a system. In this work, we calculate all its thermodynamic functions and cast the results in a so-called CALPHAD (Computer Coupling of Phase Diagrams and Thermochemistry, www.calphad.org) format to critically compare them with measured and calculated values as described in the CALPHAD database. From this comparison, conclusions are drawn on the power and limitations of empirical potentials to describe the thermodynamics of complex systems.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Nuclear Materials - Volume 336, Issues 2â3, 1 February 2005, Pages 233-242
Journal: Journal of Nuclear Materials - Volume 336, Issues 2â3, 1 February 2005, Pages 233-242
نویسندگان
A. Caro, P.E.A. Turchi, M. Caro, E.M. Lopasso,