کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1625974 | 1516429 | 2007 | 4 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Ab initio prediction of high-pressure structural phase transition in BaH2
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موضوعات مرتبط
مهندسی و علوم پایه
مهندسی مواد
فلزات و آلیاژها
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چکیده انگلیسی
We have performed ab initio electronic structure calculations to calculate the structural properties and high-pressure phase transition in Barium dihydride (BaH2). Our results show that BaH2 crystallizes the orthorhombic phase (CoSi2-type structure) with Pnma space group at ambient conditions. A phase transition to the hexagonal (Ni2In-type structure) with P63/mmc space group is found at pressure around 4Â GPa. At the phase transition, the coordination number of hydrogen increases from 9 to 11 and the average bond length of BaH increases. The results show a band gap of 2.9Â eV for orthorhombic and 1.8Â eV for hexagonal phase. In addition, it was also found that more energy is required to desorb hydrogen atom from high-pressure phase as compared to ambient phase.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Alloys and Compounds - Volumes 446â447, 31 October 2007, Pages 405-408
Journal: Journal of Alloys and Compounds - Volumes 446â447, 31 October 2007, Pages 405-408
نویسندگان
Wei Luo, Rajeev Ahuja,