کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
9803429 | 1516467 | 2005 | 8 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Evaluation of thermal properties of UO2 and PuO2 by equilibrium molecular dynamics simulations from 300 to 2000Â K
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
مهندسی مواد
فلزات و آلیاژها
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چکیده انگلیسی
The thermal properties of UO2 and PuO2 have been investigated by the equilibrium molecular dynamics (EMD) simulations between 300 and 2000Â K using the Born-Mayer-Huggins interatomic potential with the partially ionic model (PIM). The thermal expansion behaviors of UO2 and PuO2 are well reproduced by assuming that the effective ion valence is 67.5% for PIM. The constant-pressure heat capacities deduced only by the present EMD simulation are a little smaller than experimental data. This result explains that the electronic contribution, Schottky or small polaron contribution, is not small for the heat capacity of the actinide oxide including 5f-electrons. The thermal conductivity estimated by the Green-Kubo formula under the NVE ensemble is comparable with experimental data at temperatures greater than 500Â K.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Alloys and Compounds - Volume 400, Issues 1â2, 1 September 2005, Pages 43-50
Journal: Journal of Alloys and Compounds - Volume 400, Issues 1â2, 1 September 2005, Pages 43-50
نویسندگان
Tatsumi Arima, Sho Yamasaki, Yaohiro Inagaki, Kazuya Idemitsu,