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First-Principles Study of Barium and Zirconium Stability in Uranium Mononitride Nuclear Fuels
Zhang YJ(张玉娟); Lan JH(蓝建慧); Bo T(薄涛); Zhang, YJ; Lan, JH; Bo, T; Wang, CZ; Chai, ZF; Shi, WQ;; Wang CZ(王聪芝); Chai ZF(柴之芳); Shi WQ(石伟群)
刊名JOURNAL OF PHYSICAL CHEMISTRY C
2014
卷号118期号:26页码:14579-14585
学科分类Chemistry; Science & Technology - Other Topics; Materials Science
DOI10.1021/jp501863y
英文摘要Barium and zirconium solution behaviors in antiferromagnetic uranium mononitride (UN) have been studied based on first-principles density functional theory. By calculating the incorporation and solution energies in UN, it is found that the most favorable solution sites are U vacancies for both Ba and Zr, and Zr is more soluble than Ba. The volume of the Ba-doped system keeps expanding with increasing Ba doping concentration, whereas that of the Zr-doped system changes from swelling to contraction with increasing Zr doping concentration. This phenomenon may result from the difference of these two elements in atom radius and coordination mechanism. Furthermore, the solution energies of metallic and nitride phases of Ba and Zr indicate that both phases of Ba are insoluble in the UN matrix, whereas the metallic phase of Zr is insoluble, and its nitride ZrN is soluble in the UN matrix.
收录类别SCI
WOS记录号WOS:000338693600059
引用统计
被引频次:8[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://ir.ihep.ac.cn/handle/311005/225146
专题院士_期刊论文
中国科学院高能物理研究所_多学科研究中心
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GB/T 7714
Zhang YJ,Lan JH,Bo T,et al. First-Principles Study of Barium and Zirconium Stability in Uranium Mononitride Nuclear Fuels[J]. JOURNAL OF PHYSICAL CHEMISTRY C,2014,118(26):14579-14585.
APA 张玉娟.,蓝建慧.,薄涛.,Zhang, YJ.,Lan, JH.,...&石伟群.(2014).First-Principles Study of Barium and Zirconium Stability in Uranium Mononitride Nuclear Fuels.JOURNAL OF PHYSICAL CHEMISTRY C,118(26),14579-14585.
MLA 张玉娟,et al."First-Principles Study of Barium and Zirconium Stability in Uranium Mononitride Nuclear Fuels".JOURNAL OF PHYSICAL CHEMISTRY C 118.26(2014):14579-14585.
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