کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
7958908 | 1513895 | 2016 | 7 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Generalization of first-principles thermodynamic model: Application to hexagonal close-packed ε-Fe3N
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
سایر رشته های مهندسی
مکانیک محاسباتی
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: Generalization of first-principles thermodynamic model: Application to hexagonal close-packed ε-Fe3N Generalization of first-principles thermodynamic model: Application to hexagonal close-packed ε-Fe3N](/preview/png/7958908.png)
چکیده انگلیسی
A complete first-principles thermodynamic model was developed and applied to hexagonal close-packed structure ε-Fe3N. The electronic structure was calculated using density functional theory and the quasiharmonic phonon approximation to determine macroscopic thermodynamic properties at finite temperatures was generalized in terms of the partition function for any lattice of interest. Specially, thermal expansion of the hexagonal close-packed ε phase with two independent lattice parameters was studied by means of the present model and first-principles phonon calculations. The present predictions of thermal expansion of ε-Fe3N are in good agreement with experimental data.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Computational Materials Science - Volume 117, May 2016, Pages 83-89
Journal: Computational Materials Science - Volume 117, May 2016, Pages 83-89
نویسندگان
Morten B. Bakkedal, Shun-Li Shang, Zi-Kui Liu, Marcel A.J. Somers,