کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
5422648 1507920 2013 5 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Ab initio study of the surface properties of austenitic stainless steel alloys
ترجمه فارسی عنوان
مطالعه اولیه خواص سطح آلیاژهای فولاد ضدزنگ آستنیتی
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
چکیده انگلیسی
Using ab initio calculations we investigated the surface energies of paramagnetic Fe1 − c − nCrcNin random alloys within the concentration range of 0.12 ≤ c ≤ 0.32 and 0.04 ≤ n ≤ 0.32. These alloys crystallize mainly in the face centred cubic (fcc) structure and constitute the main building blocks of austenitic stainless steels. It is shown that all alloys have the lowest surface energies along the most close packed crystal orientation, namely the fcc (111) surfaces. The amount of Ni seems to have little effect on the surface energy, while almost all composition-driven change may be attributed to the changes in the Cr content. Within the studied compositional range, the change of the surface energy with the composition is of the order of 10%. Trends of the surface energy can be related to the magnetic structure of surfaces. Using the total energy as a function of the concentration, we determine the effective chemical potentials in bulk and at the surface, which can be used to estimate the surface segregation energies.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Surface Science - Volume 609, March 2013, Pages 190-194
نویسندگان
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