کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1609609 1516262 2015 7 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Identification of a potential superhard compound ReCN
موضوعات مرتبط
مهندسی و علوم پایه مهندسی مواد فلزات و آلیاژها
پیش نمایش صفحه اول مقاله
Identification of a potential superhard compound ReCN
چکیده انگلیسی
We identify a new ternary compound, ReCN and characterize its properties including structural stability and indicators of hardness using first principles calculations. We find that there are two stable structures with space groups P63mc (HI) and P3m1 (HII), in which there are no C-C and N-N bonds. Both structures, H1 and III are elastically and dynamically stable. The electronic structures show that ReCN is a semiconductor, although the parent compounds, ReC2 and ReN2 are both metallic. ReCN is found to possess the outstanding mechanical properties with the large bulk modulus, shear modulus and excellent ideal strengths. In addition, ReCN may perhaps be synthesized relatively easily because it becomes thermodynamic stable with respect to decomposition at very low pressures.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Alloys and Compounds - Volume 631, 15 May 2015, Pages 321-327
نویسندگان
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