کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
7879607 1509577 2015 6 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Atomic-scale properties of Ni-based FCC ternary, and quaternary alloys
موضوعات مرتبط
مهندسی و علوم پایه مهندسی مواد سرامیک و کامپوزیت
پیش نمایش صفحه اول مقاله
Atomic-scale properties of Ni-based FCC ternary, and quaternary alloys
چکیده انگلیسی
The aim of this study is to characterize some atomic-scale properties of Ni-based FCC multicomponent alloys. For this purpose, we use Monte Carlo method combined with density functional theory calculations to study short-range order (SRO), atomic displacements, electronic density of states, and magnetic moments in equimolar ternary NiCrCo, and quaternary NiCrCoFe alloys. According to our study, the salient features for the ternary alloy are a negative SRO parameter between Ni-Cr and a positive between Cr-Cr pairs as well as a weakly magnetic state. For the quaternary alloy we predict negative SRO parameter for Ni-Cr and Ni-Fe pairs and positive for Cr-Cr and Fe-Fe pairs. Atomic displacements for both ternary and quaternary alloys are negligible. In contrast to the ternary, the quaternary alloy shows a complex magnetic structure. The electronic structure of the ternary and quaternary alloys shows differences near the Fermi energy between a random solid solution and the predicted structure with SRO. Despite that, the calculated EXAFS spectra does not show enough contrast to discriminate between random and ordered structures. The predicted SRO has an impact on point-defect energetics, electron-phonon coupling and thermodynamic functions and thus, SRO should not be neglected when studying properties of these two alloys.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Acta Materialia - Volume 99, 15 October 2015, Pages 307-312
نویسندگان
, , , , ,