کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1619581 1005722 2011 4 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Stability and mobility of native point defects in AlH3
موضوعات مرتبط
مهندسی و علوم پایه مهندسی مواد فلزات و آلیاژها
پیش نمایش صفحه اول مقاله
Stability and mobility of native point defects in AlH3
چکیده انگلیسی

We investigate the properties of native point defects in AlH3 using density functional theory (DFT). The results indicate that mass transport in AlH3 is mediated by positively charged hydrogen vacancies (VH+), with an activation energy of 1.72 eV that is in good agreement with experimentally observed values for the dehydrogenation of AlH3. An accurate description of the point-defect properties requires use of an advanced hybrid DFT/Hartree–Fock approach with the functional of Heyd, Scuseria, and Enzerhof (HSE), as revealed by a detailed comparison with results obtained using a conventional generalized gradient approximation functional. The HSE produces a more accurate band gap, and significant differences are found for the formation energies of the defects between HSE and PBE. We discuss the differences in terms of an alignment of the band structures and defect transition levels on an absolute energy scale.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Alloys and Compounds - Volume 509, Supplement 2, September 2011, Pages S658–S661
نویسندگان
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