کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1611757 | 1516295 | 2014 | 6 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Atomistic study on phase stability and electronic structures of Z phase CrNbNx (x = 1, 2, 3)
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
مهندسی مواد
فلزات و آلیاژها
پیش نمایش صفحه اول مقاله

چکیده انگلیسی
The site preference of N in Z-phase CrNbNx (x = 1, 2, 3) is investigated based on the phase stability from density functional theory. The electronic structures and elastic properties of Z-phase CrNbNx are also studied from first principles. The formation enthalpies of the Z phases and related N-rich Z phases with respect to the binary Cr- and Nb-nitride phases are calculated. The formation enthalpy of Z-phase CrNbNx (x = 1, 2, 3) and the Cr-N/Nb-N binary phases are negative, which indicates that these phases are energetic stable. The stability of N-rich Cr-N (Nb-N) binary compound is higher than that corresponding to N-poor binary compound, whereas the stability of the N-rich Z phase is lower than that of the Z-phase CrNbN. The ÎEf of CrNbN is more negative than ([Cr2N] + [Nb2N])/2, which indicates that the Z-phase CrNbN is more stable than ([Cr2N] + [Nb2N])/2. The ÎEf of CrNbN2 is less negative than ([CrN] + [NbN]), which indicates the CrNbN2 phase will spontaneously change into two phases (CrN and NbN). Z-phase CrNbN and II-CrNbN2 are mechanically stable; however, CrNbN3 and I-CrNbN2 are mechanically unstable. Evidently, the mechanical stability of the N-rich Z phases with N (0.5, 0.5, 0.5) is lower than that of the Z phases without N (0.5, 0.5, 0.5). The all results indicate that increasing N can suppress Z phase formation and promote Z phase changing into corresponding binary compounds for a system with sufficient Nb.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Alloys and Compounds - Volume 598, 15 June 2014, Pages 89-94
Journal: Journal of Alloys and Compounds - Volume 598, 15 June 2014, Pages 89-94
نویسندگان
Z.Q. Lv, R.H. Zhang, F. Dong, B. Wang, Z.H. Wang, W.T. Fu,