کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
10620521 | 988634 | 2012 | 6 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
No miscibility gap in Pt-Rh binary alloys: A first-principles study
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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: No miscibility gap in Pt-Rh binary alloys: A first-principles study No miscibility gap in Pt-Rh binary alloys: A first-principles study](/preview/png/10620521.png)
چکیده انگلیسی
Recently, diffraction experiments and bond-order calculations gave given cause for distrust in the widely accepted phase diagram of binary Pt-Rh, suggesting it forms a solid solution below 1100Â K. This is in contrast to the phase diagram published by Raub in 1959. In order to clarify this situation, we use a first-principles approach to conduct an exhaustive ground-state search and set up a cluster-expansion Hamiltonian. This allows for grand-canonical Monte-Carlo simulations in order to investigate the phase behavior. We show that the miscibility gap does not in fact exist. We also present simulated diffraction patterns extracted from the cluster-expansion Hamiltonian, which are in good agreement with experimental data.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Acta Materialia - Volume 60, Issue 3, February 2012, Pages 1093-1098
Journal: Acta Materialia - Volume 60, Issue 3, February 2012, Pages 1093-1098
نویسندگان
S.B. Maisel, T.C. Kerscher, S. Müller,