کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
9796299 | 1514944 | 2005 | 9 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
First-principles calculations and thermodynamic modeling of the Ni-Mo system
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
مهندسی مواد
دانش مواد (عمومی)
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
The phase equilibria and thermodynamic properties of the Ni-Mo system were analyzed by combining a first-principles approach and calculation of phase diagram (CALPHAD) technique. The first-principles calculation results indicate that Ni2Mo and Ni8Mo are stable in addition to Ni3Mo and Ni4Mo, and δ-NiMo is not stable at 0 K, both in contradiction to the existing phase relationships in the Ni-Mo system. The enthalpies of the mixing of the bcc and fcc solid solution phases were also predicted by first-principles calculations using the special quasirandom structures. In the present work, the non-stoichiometric δ-NiMo and Ni3Mo phases were modeled using three- and two-sublattice models, respectively. The Ni2Mo, Ni4Mo and Ni8Mo phases were treated as stoichiometric compounds. Based on the first-principles data from the present work and experimental data in the literature, the Gibbs energy functions of individual phases were evaluated, and a new Ni-Mo phase diagram was presented.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Materials Science and Engineering: A - Volume 397, Issues 1â2, 25 April 2005, Pages 288-296
Journal: Materials Science and Engineering: A - Volume 397, Issues 1â2, 25 April 2005, Pages 288-296
نویسندگان
S.H. Zhou, Y. Wang, C. Jiang, J.Z. Zhu, L.-Q. Chen, Z.-K. Liu,