کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
7988276 | 1515813 | 2018 | 11 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Influence of atomic mixing and atomic order on molar volume of the binary sigma phase
ترجمه فارسی عنوان
تأثیر مخلوط اتمی و نظم اتمی بر حجم مولی فاز سیگما دودویی
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
مهندسی مواد
فلزات و آلیاژها
چکیده انگلیسی
The present work systematically clarifies the influence of the atomic mixing and the atomic order (i.e. atomic constituent distribution or site occupancy preference on inequivalent sites of a crystal) on the molar volume of the binary sigma phase. We calculated the molar volumes of 21 binary sigma compounds with different atomic order by using EMTO-CPA (Exact Muffin-Tin Orbitals - Coherent Potential Approximation) method. The calculation results follow a similar trend as the experimental data. Moreover, the calculated molar volumes with respect to the composition of the sigma phase in disordered states show that the sigma compounds do not comply with the linear volume-composition relationship. This is due to the influence of the atomic mixing and the deviation can be either negative or positive depending on the tendency of electron loss or gain of the two constituent elements. Additionally, we compared the molar volume difference (ÎVmâ¯=â¯Vdisorder-Vorder) between the hypothetically disordered and ordered states of the binary sigma compounds. The results indicate that the effect of the atomic order on the molar volume of the sigma phase depends on the size difference and the electron configurations of the two constituent elements.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Intermetallics - Volume 98, July 2018, Pages 95-105
Journal: Intermetallics - Volume 98, July 2018, Pages 95-105
نویسندگان
Wei Liu, Xiao-Gang Lu, Pascal Boulet, Marie-Christine Record, Hao Wang, Qing-Miao Hu,