کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5488215 | 1524072 | 2017 | 31 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Structural, elastic and thermodynamic properties of iron carbide Fe7C3 phases: An ab initio study
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
فیزیک و نجوم
فیزیک اتمی و مولکولی و اپتیک
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: Structural, elastic and thermodynamic properties of iron carbide Fe7C3 phases: An ab initio study Structural, elastic and thermodynamic properties of iron carbide Fe7C3 phases: An ab initio study](/preview/png/5488215.png)
چکیده انگلیسی
Using ab initio spin-polarized density functional theory calculations, the structural, elastic and thermodynamic properties of the orthorhombic and hexagonal phases of the iron carbide Fe7C3 were investigated. The calculated ground-state lattice parameters are in good agreement with the available corresponding theoretical and experimental data. The single-crystal and polycrystalline aggregate elastic constants, sound velocities, Debye temperature, brittle/ductile character and elastic anisotropy have been estimated. The calculated bulk modulus values of both considered phases are very close and are approximately equal to 262Â GPa, which classifies the title compounds among the hard materials. The temperature and pressure dependencies of the unit-cell volume, bulk modulus, volume thermal expansion coefficient, isochoric and isobaric heat capacity, and Debye temperature were investigated using the quasi-harmonic Debye model.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Chinese Journal of Physics - Volume 55, Issue 3, June 2017, Pages 977-988
Journal: Chinese Journal of Physics - Volume 55, Issue 3, June 2017, Pages 977-988
نویسندگان
T. Chihi, A. Bouhemadou, M. Reffas, R. Khenata, M.A. Ghebouli, B. Ghebouli, L. Louail,