کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
10621125 | 988775 | 2005 | 11 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Ab initio thermodynamic properties of stoichiometric phases in the Ni-Al system
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موضوعات مرتبط
مهندسی و علوم پایه
مهندسی مواد
سرامیک و کامپوزیت
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: Ab initio thermodynamic properties of stoichiometric phases in the Ni-Al system Ab initio thermodynamic properties of stoichiometric phases in the Ni-Al system](/preview/png/10621125.png)
چکیده انگلیسی
In this work the thermodynamic properties of Al, Ni, NiAl and Ni3Al were obtained through ab initio methods. Through the use of density functional theory within the generalized gradient approximation and projector augmented-wave (PAW) pseudopotentials, the 0Â K energetics of the structures were calculated. The supercell method was used to calculate the vibrational contributions to the free energy. The contribution of electronic degrees of freedom to the total free energy was also included in the calculations. The resulting free energy was used to calculate the enthalpies and entropies of the structures investigated. The comparison with experimental data is satisfactory, and the calculations compare well with recent results using linear response theory.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Acta Materialia - Volume 53, Issue 6, April 2005, Pages 1809-1819
Journal: Acta Materialia - Volume 53, Issue 6, April 2005, Pages 1809-1819
نویسندگان
R. Arroyave, D. Shin, Z.-K. Liu,