کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1330946 978986 2009 6 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
First-principles studies of Al–Ni intermetallic compounds
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی معدنی
پیش نمایش صفحه اول مقاله
First-principles studies of Al–Ni intermetallic compounds
چکیده انگلیسی

The structural properties, heats of formation, elastic properties, and electronic structures of Al–Ni intermetallic compounds are analyzed here in detail by using density functional theory. Higher calculated absolute values of heats of formation indicate a very strong chemical interaction between Al and Ni for all Al–Ni intermetallic compounds. According to the computational single crystal elastic constants, all the Al–Ni intermetallic compounds considered here are mechanically stable. The polycrystalline elastic modulus and Poisson's ratio have been deduced by using Voigt, Reuss, and Hill (VRH) approximations, and the calculated ratio of shear modulus to bulk modulus indicated that AlNi, Al3Ni, AlNi3 and Al3Ni5 compounds are ductile materials, but Al4Ni3 and Al3Ni2 are brittle materials. With increasing Ni concentration, the bulk modulus of Al–Ni intermetallic compounds increases in a linear manner. The electronic energy band structures confirm that all Al–Ni intermetallic compounds are conductors.

Calculated bulk modulus compared to experimental and other theoretical values for the Al–Ni intermetallic compounds.Figure optionsDownload as PowerPoint slide

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Solid State Chemistry - Volume 182, Issue 10, October 2009, Pages 2664–2669
نویسندگان
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