中国物理B ›› 2014, Vol. 23 ›› Issue (2): 20502-020502.doi: 10.1088/1674-1056/23/2/020502

• GENERAL • 上一篇    下一篇

A modified equation of state for Xe at high pressures by molecular dynamics simulation

肖红星, 龙冲生   

  1. Science and Technology on Reactor Fuel and Materials Laboratory, Nuclear Power Institute of China, Chengdu 610041, China
  • 收稿日期:2013-03-30 修回日期:2013-05-09 出版日期:2013-12-12 发布日期:2013-12-12
  • 基金资助:
    Project supported by the National Natural Science Foundation of China (Grant No. 11205146).

A modified equation of state for Xe at high pressures by molecular dynamics simulation

Xiao Hong-Xing (肖红星), Long Chong-Sheng (龙冲生)   

  1. Science and Technology on Reactor Fuel and Materials Laboratory, Nuclear Power Institute of China, Chengdu 610041, China
  • Received:2013-03-30 Revised:2013-05-09 Online:2013-12-12 Published:2013-12-12
  • Contact: Xiao Hong-Xing E-mail:xiaohongxing2003@163.com
  • About author:05.70.Ce; 24.75.+i; 02.70.Ns
  • Supported by:
    Project supported by the National Natural Science Foundation of China (Grant No. 11205146).

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摘要： The exact equation of state (EOS) for the fission gas Xe is necessary for the accurate prediction of the fission gas behavior in uranium dioxide nuclear fuel. However, the comparison with the experimental data indicates that the applicable pressure ranges of existing EOS for Xe published in the literature cannot cover the overpressure of the rim fission gas bubble at the typical UO2 fuel pellet rim structure. Based on the interatomic potential of Xe, the pressure–volume–temperature data are calculated by the molecular dynamics (MD) simulation. The results indicate that the data of MD simulation with Ross and McMahan’s potential [M. Ross and A. K. McMahan 1980 Phys. Rev. B 21 1658] are in good agreement with the experimental data. A preferable EOS for Xe is proposed based on the MD simulation. The comparison with the MD simulation data shows that the proposed EOS can be applied at pressures up to 550 MPa and 3 GPa and temperatures 900 K and 1373 K respectively. The applicable pressure range of this EOS is wider than those of the other existing EOS for Xe published in the literature.

关键词: equation of state, fission gas, molecular dynamics simulation

Abstract: The exact equation of state (EOS) for the fission gas Xe is necessary for the accurate prediction of the fission gas behavior in uranium dioxide nuclear fuel. However, the comparison with the experimental data indicates that the applicable pressure ranges of existing EOS for Xe published in the literature cannot cover the overpressure of the rim fission gas bubble at the typical UO2 fuel pellet rim structure. Based on the interatomic potential of Xe, the pressure–volume–temperature data are calculated by the molecular dynamics (MD) simulation. The results indicate that the data of MD simulation with Ross and McMahan’s potential [M. Ross and A. K. McMahan 1980 Phys. Rev. B 21 1658] are in good agreement with the experimental data. A preferable EOS for Xe is proposed based on the MD simulation. The comparison with the MD simulation data shows that the proposed EOS can be applied at pressures up to 550 MPa and 3 GPa and temperatures 900 K and 1373 K respectively. The applicable pressure range of this EOS is wider than those of the other existing EOS for Xe published in the literature.

Key words: equation of state, fission gas, molecular dynamics simulation

中图分类号:  (Thermodynamic functions and equations of state)

  • 05.70.Ce
24.75.+i (General properties of fission) 02.70.Ns (Molecular dynamics and particle methods)