کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
9803579 | 1516469 | 2005 | 8 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Molecular dynamics simulation of zirconia-based inert matrix fuel
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
مهندسی مواد
فلزات و آلیاژها
پیش نمایش صفحه اول مقاله

چکیده انگلیسی
The structure and thermal properties of the zirconia-based inert matrix fuel were evaluated by the molecular dynamics (MD) simulations. For the yttria-stabilized zirconia doped with erbia and ceria (or plutonia), ErxYyMzZr1âxâyâzO2â(x+y)/2 (where MÂ =Â Ce or Pu), the MD simulation have been performed using the Born-Mayer-Huggins interatomic potential. The lattice constant, pair-correlation function and oxygen coordination number were discussed in terms of content of tetravalent ion, Ce4+ or Pu4+. The vibration properties of constituent ions could be deduced from the phonon-level densities for Er0.05Y0.10Ce0.10Zr0.75O1.925 and Er0.05Y0.10Pu0.10Zr0.75O1.925. The constant-volume heat capacity was calculated based on the harmonic oscillation model, and the dilatation contribution was evaluated from thermal expansion and bulk modulus. The constant-pressure heat capacity thus obtained from MD simulation was comparable with that estimated by Neumann-Kopp rule.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Alloys and Compounds - Volume 398, Issues 1â2, 2 August 2005, Pages 296-303
Journal: Journal of Alloys and Compounds - Volume 398, Issues 1â2, 2 August 2005, Pages 296-303
نویسندگان
Tatsumi Arima, Sho Yamasaki, Satoshi Torikai, Kazuya Idemitsu, Yaohiro Inagaki, Claude Degueldre,