کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
8160371 | 1525106 | 2018 | 6 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
First-principles investigations of crystal structures and physical properties of jadeite under various pressures
ترجمه فارسی عنوان
اولین تحقیقات اولیه ساختارهای کریستالی و خواص فیزیکی ژیدیت تحت فشارهای مختلف
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
فیزیک و نجوم
فیزیک ماده چگال
چکیده انگلیسی
The crystal structures, electronic, elastic properties, hardness and phase transition of jadeite under various pressures from 0 to 70â¯GPa are investigated by using the first-principles calculations based on plane-wave pseudopotential density functional theory within the generalized gradient approximation (GGA). The calculated lattice parameters a, b and c were found perfectly agree with the available experimental data below 10â¯GPa. They all present linear responses to pressure until 60â¯GPa, lattice parameters present nonlinear variations. The calculation results show compression along a-axis is more difficult than that along b-axis or c-axis which can be explained by the alternative arrangement of SiO tetrahedron and AlO octahedron along a-axis. The elastic constants, bulk modulus, shear modulus, Young's modulus, B/G, Poisson's ratio, hardness and electronic properties are further investigated as a function of pressure which all present anomaly at 60â¯GPa. The generalized Born's mechanical stability criterion present jadeite is mechanical unstable above 62â¯GPa. The calculation results all present phase transition of jadeite occurs above 60â¯GPa, which agree with the available experimental data and other theoretical results.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Physica B: Condensed Matter - Volume 543, 15 August 2018, Pages 32-37
Journal: Physica B: Condensed Matter - Volume 543, 15 August 2018, Pages 32-37
نویسندگان
Jin Yang, Yueting Song, Shu Zhou, Boqing Wu, Guanli Xu, Mingshun Xiang,