کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1448058 | 988663 | 2009 | 8 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Phase equilibria and ordering in solid Pt-Rh calculated by means of a refined bond-order simulation mixing model
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
مهندسی مواد
سرامیک و کامپوزیت
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: Phase equilibria and ordering in solid Pt-Rh calculated by means of a refined bond-order simulation mixing model Phase equilibria and ordering in solid Pt-Rh calculated by means of a refined bond-order simulation mixing model](/preview/png/1448058.png)
چکیده انگلیسی
The equilibrium phase diagram of solid Pt-Rh is calculated by means of semi-grand canonical lattice Monte Carlo simulations using thermodynamic integration. Configurational energies are described by a refined BOS model (bond-order simulation mixing), which is fitted to reference data obtained from first-principles calculations. The calculated equilibrium phase diagram shows the ordered face-centered cubic structure 40 and D022 structure as stable phases at low temperatures (<250Â K) and has no miscibility gap at higher temperatures, which is in contrast to existing assumptions. The calculated short-range order parameters of the solid solution are in full agreement with experimental values and thus confirm that the BOS model provides a sound description of configurational energies.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Acta Materialia - Volume 57, Issue 14, August 2009, Pages 4140-4147
Journal: Acta Materialia - Volume 57, Issue 14, August 2009, Pages 4140-4147
نویسندگان
Johan Pohl, Karsten Albe,