کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
8145060 | 1524066 | 2018 | 22 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Investigation of structural and electronic properties of β-âHgS: Molecular dynamics simulations
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
فیزیک و نجوم
فیزیک اتمی و مولکولی و اپتیک
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چکیده انگلیسی
The pressure induced phase transition of β-HgS is studied using an ab initio molecular dynamics simulation. The structural phase transformation from the zinc-blende structure to the NaCl-type structure (space group Fm3¯m) and from this structure to CsCl-type structure (Pm3¯m) with the application of hydrostatic pressure is predicted. Additionally, the electronic properties of HgS and various physical properties such as the lattice constants, the bulk modulus and the pressure derivative of the bulk modulus are revealed. Furthermore, these phase transitions are obtained using the total energy and enthalpy calculations. According to these calculations these transformations are occurring at about 20â¯GPa and 28â¯GPa for F4¯3m âFm3¯m and Fm3¯m âPm3¯m, respectively.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Chinese Journal of Physics - Volume 56, Issue 3, June 2018, Pages 783-792
Journal: Chinese Journal of Physics - Volume 56, Issue 3, June 2018, Pages 783-792
نویسندگان
Cihan Kürkçü, Selgin AL, Ziya Merdan, ÃaÄatay Yamçiçier, Hülya Ãztürk,