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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
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| 2015 | |
| Source Publication | SCIENCE CHINA-CHEMISTRY
 |
| ISSN | 1674-7291 |
| EISSN | 1869-1870 |
| Volume | 58Issue:12Pages:1891-1897 |
| Corresponding Author | 柴之芳 ; 石伟群 |
| Subtype | Article |
| Abstract | The 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. |
| Keyword | uranium dinitride first-principles theory thermodynamic property bonding nature |
| Subject Area | Chemistry |
| DOI | 10.1007/s11426-015-5441-7 |
| Indexed By | SCI ; EI ; CA |
| Language | 英语 |
| WOS Research Area | Chemistry, Multidisciplinary |
| WOS Subject | Chemistry |
| WOS ID | WOS:000366157500014 |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://ir.ihep.ac.cn/handle/311005/228915 |
| Collection | 院士 多学科研究中心 |
| Recommended Citation 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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