کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1814686 | 1025653 | 2009 | 7 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Energetics and electronic properties of Mg7TMH16 (TM=Sc, Ti, V, Y, Zr, Nb): An ab initio study
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
فیزیک و نجوم
فیزیک ماده چگال
پیش نمایش صفحه اول مقاله

چکیده انگلیسی
First-principles calculations have been performed on the face-centered cubic (FCC) magnesium–transition metal (TM) hydrides Mg7TMH16 (TM=Sc, Ti, V, Y, Zr, Nb). The cohesive energies are calculated to analyze the stability, and the obtained enthalpies of formation for hydrides Mg7TMH16 have been used to investigate the possible pathways of formation reaction. The calculated enthalpy changes show that the decomposition temperatures of Mg7TMH16 are lower than that of MgH2. The electronic densities of states reveal that all the hydrides studied here exhibit metallic characteristics. The bonding nature of Mg7TMH16 is investigated, showing stronger covalent bonding between TM and H than between Mg and H.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Physica B: Condensed Matter - Volume 404, Issue 16, 1 August 2009, Pages 2234–2240
Journal: Physica B: Condensed Matter - Volume 404, Issue 16, 1 August 2009, Pages 2234–2240
نویسندگان
Xiao-Bing Xiao, Wei-Bing Zhang, Wei-Yang Yu, Na Wang, Bi-Yu Tang,