کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
7717586 1497476 2014 8 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Phase stability and mechanical properties of niobium dihydride
ترجمه فارسی عنوان
پایداری فاز و خواص مکانیکی نایوبیم دی هیدرید
کلمات کلیدی
دی هیدرید نیوبیوم، ثبات فاز، ویژگی های مکانیکی، اولین محاسبه اصول،
موضوعات مرتبط
مهندسی و علوم پایه شیمی الکتروشیمی
چکیده انگلیسی
First-principles calculation shows that the NbHx phases (1 ≤ x ≤ 2) with face-centered cubic (FCC), orthorhombic (FCO), and tetragonal (FCT) modifications are all energetically favorable with negative heats of formation, while FCC NbH1 and NbH1.25 could not be formed due to their mechanical unstableness. It is also revealed that FCT and FCO could coexist in NbH1 and NbH1.25, FCC and FCT coexist in NbH1.5 and NbH1.75, while only FCC in NbH2. Calculations also indicate that the magnitude of the elastic moduli of NbHx phases at each H concentration is as follows: E > B > G, and the G, E, and G/B values of NbHx phases reach a minimum when x = 1.5. Moreover, electronic structures are discussed to provide a deep understanding of various properties, and the derived results are in good agreement with similar experimental evidence in the literature.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: International Journal of Hydrogen Energy - Volume 39, Issue 33, 11 November 2014, Pages 18989-18996
نویسندگان
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