کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1563973 999627 2008 6 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
High-pressure behavior of crystalline FOX-7 by density functional theory calculations
موضوعات مرتبط
مهندسی و علوم پایه سایر رشته های مهندسی مکانیک محاسباتی
پیش نمایش صفحه اول مقاله
High-pressure behavior of crystalline FOX-7 by density functional theory calculations
چکیده انگلیسی

1,1-Diamino-2,2-dinitroethylene (C2H4N4O4, FOX-7) is a newly found energetic materials with high performance and low sensitivity. We performed density functional theory (DFT) calculations within local density approximation (LDA) as well as generalized gradient approximation (GGA) to simulate the structural and electronic properties of FOX-7 crystal under high-pressure up to 4 GPa. Due to the insufficient treatment of weakly intermolecular interaction, LDA underestimates the lattice parameters and volume, while GGA overestimates them. It is interesting to find that a mixing of LDA and GGA results of lattice properties can lead to fairly good agreement with experiments. Examination of pressure-induced changes of molecular geometry shows that the C–N bonds are most sensitive under compression. The change of band gap as function of external pressure was also discussed.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Computational Materials Science - Volume 42, Issue 4, June 2008, Pages 698–703
نویسندگان
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