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Theoretical investigation on the solution behaviors of Ba and Zr in uranium dinitride
Zhang YJ(张玉娟); Lan JH(蓝建慧); Wu QY(吴群燕); Wang CZ(王聪芝); Bo T(薄涛); Chai ZF(柴之芳); Shi WQ(石伟群); Zhang; Yujuan; Lan; Jianhui; Wu; Qunyan; Wang; Congzhi; Bo; Tao; Chai; Zhifang; Shi; Weiqun
Corresponding Author柴之芳 ; 石伟群
AbstractThe in-pile performance of ceramic fuels is significantly affected by the fission products. In this work, we have performed first-principles density functional theoretical calculations to study the interaction between metallic fission products (barium and zirconium) and the uranium dinitride UN2 matrix. The thermodynamic properties and bonding nature of Ba and Zr atoms in different incorporation configurations indicate that Zr is more soluble in UN2 matrix than Ba. With increasing the concentration of the impurity atoms, Zr-doped UN2 exhibits a slight tendency to contract, while Ba-doped UN2 tends to swell. Based on the competition between steric effect and chemical interaction, various incorporation trends for Ba and Zr in UN2 as well as in UN have been understood.
Keyworduranium dinitride first-principles theory thermodynamic property bonding nature
Subject AreaChemistry
Indexed BySCI ; EI ; CA
WOS Research AreaChemistry, Multidisciplinary
WOS SubjectChemistry
WOS IDWOS:000366157500014
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Document Type期刊论文
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GB/T 7714
Zhang YJ,Lan JH,Wu QY,et al. Theoretical investigation on the solution behaviors of Ba and Zr in uranium dinitride[J]. SCIENCE CHINA-CHEMISTRY,2015,58(12):1891-1897.
APA 张玉娟.,蓝建慧.,吴群燕.,王聪芝.,薄涛.,...&Weiqun.(2015).Theoretical investigation on the solution behaviors of Ba and Zr in uranium dinitride.SCIENCE CHINA-CHEMISTRY,58(12),1891-1897.
MLA 张玉娟,et al."Theoretical investigation on the solution behaviors of Ba and Zr in uranium dinitride".SCIENCE CHINA-CHEMISTRY 58.12(2015):1891-1897.
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