کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
11019654 | 1717625 | 2019 | 33 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
First-principles study of structural, elastic, and electronic properties of triclinic TATB under different pressures
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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 were performed to investigate the structural, elastic, electronic and sensitive properties of triclinic TATB crystal. The obtained ground state properties using GGA-PBE method were in agreement with the previous theoretical and experimental data. The elastic constants, bulk modulus, shear modulus, Young's modulus, Poisson's ratio, anisotropy under the hydrostatic pressure from 0â¯GPa to 30â¯GPa were calculated and analyzed. Moreover, we found that TATB became more and more hardness with the increasing pressure. Furthermore, comparing the density of states in different pressures, we can find that the electrons of TATB become more active under ambient pressure.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Physica B: Condensed Matter - Volume 552, 1 January 2019, Pages 151-158
Journal: Physica B: Condensed Matter - Volume 552, 1 January 2019, Pages 151-158
نویسندگان
Han Qin, Bao-Luo Yan, Mi Zhong, Cheng-Lu Jiang, Fu-Sheng Liu, Bin Tang, Qi-Jun Liu,