Evaluation of thermophysical properties of (Np,Pu)O₂ using molecular dynamics simulations

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• 作者：P.A. Bellino^a ; ^b ; ^{pbellino@cnea.gov.ar} ; H.O. Mosca^b ; ^c ; S. Jaroszewicz^c
• 关键词：Molecular dynamics simulations ; (Np ; Pu)O2 MOX ; Lattice parameter ; Specific heat ; Elastic constants
• 刊名：Journal of Alloys and Compounds
• 出版年：2017
• 出版时间：25 February 2017
• 年：2017
• 卷：695
• 期：Complete
• 页码：944-951
• 全文大小：1882 K
• 卷排序：695

文摘

MD simulations of (Np$_x$Pu$_{1-x}$)O$_2$ MOX with $x = 0.0$, $0.2$, $0.5$, $0.8$ and $1.0$. Lattice parameter, linear thermal expansion, enthalpy increment and specific heat evaluated from 300 K to 3400 K. Bulk modulus simulated from 0 K to 3400 K whereas C$_{11}$, C$_{12}$ and C$_{44}$ at 0 K. Obtained results are in good agreement with reference values.