کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
10620948 | 988754 | 2005 | 10 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
A combined cluster variation method and ab initio approach to the γ-Fe[N]/γâ²-Fe4N1 â x phase equilibrium
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
مهندسی مواد
سرامیک و کامپوزیت
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: A combined cluster variation method and ab initio approach to the γ-Fe[N]/γâ²-Fe4N1 â x phase equilibrium A combined cluster variation method and ab initio approach to the γ-Fe[N]/γâ²-Fe4N1 â x phase equilibrium](/preview/png/10620948.png)
چکیده انگلیسی
A combination of ab initio and statistical thermodynamics, i.e., the cluster variation method (CVM), is applied to describe the FCC-based γ-Fe[N]/γâ²-Fe4N1 â x phase equilibrium. The ab initio calculated internal energies of ordered compounds, using the full-potential (linearized) augmented plane-wave plus the local orbital method including the magnetic contributions, are used to obtain a set of volume-dependent effective cluster interactions which parametrize the internal energy of FCC-based Fe-N alloys. The γ-Fe[N]/γâ²-Fe4N1 â x phase boundaries, the lattice parameters and the distribution of N atoms over the octahedral interstitial sites are calculated by applying the tetrahedron approximation. The vibrational contributions are also considered by using the Debye-Grüneisen model. The current calculations of the phase boundaries, the lattice parameters and the interstitial nitrogen distribution agree well with experimental data available in the literature.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Acta Materialia - Volume 53, Issue 2, 10 January 2005, Pages 255-264
Journal: Acta Materialia - Volume 53, Issue 2, 10 January 2005, Pages 255-264
نویسندگان
S. Shang, A.J. Böttger,