Theoretical Investigation on Incorporation and Diffusion Properties of Xe in Uranium Mononitride
文献类型：期刊论文
| 作者 | Zhang YJ(张玉娟); Lan JH(蓝建慧) ; Wang CZ(王聪芝); Wu QY(吴群燕); Bo T(薄涛); Chai ZF(柴之芳); Shi WQ(石伟群); Zhang, YJ; Lan, JH; Wang, CZ
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| 刊名 | JOURNAL OF PHYSICAL CHEMISTRY C
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| 出版日期 | 2015 |
| 卷号 | 119期号:11页码:5783-5789 |
| 通讯作者 | 柴之芳 ; 石伟群 |
| 英文摘要 | The incorporation and diffusion behaviors Of Xe in uranium mononitride (UN). have been studied using first-principles density functional theory calculations. The incorporation and binding energies of Xe located at different sites are calculated. Because of strain relief related to moving Xe atom from highly strained interstitial site into the large steric vacancy Site, a stronger binding energy between the incorporated Xe and the large steric vacancy forms. Using ab initio molecular dynamics simulations and climbing-image nudged elastic band calculations, we found that the activation barrier of interstitial Xe in UN in the "kick-out" diffusion mechanism is lower than that in the direct interstitial mechanism, and the net Xe diffusion occurs with vacancies mediated; that is, once an interstitial Xe atom is trapped in a U vacancy Site, it will be immobile without other uranium vacancies mediated. |
| 学科主题 | Chemistry; Science & Technology - Other Topics; Materials Science |
| 类目[WOS] | Chemistry, Physical ; Nanoscience & Nanotechnology ; Materials Science, Multidisciplinary |
| 收录类别 | SCI ; EI ; CA |
| WOS记录号 | WOS:000351557800004 |
| 公开日期 | 2016-05-03 |
| 源URL | [http://ir.ihep.ac.cn/handle/311005/228371]  |
| 专题 | 高能物理研究所_院士 高能物理研究所_多学科研究中心 |
| 推荐引用方式 GB/T 7714 | Zhang YJ,Lan JH,Wang CZ,et al. Theoretical Investigation on Incorporation and Diffusion Properties of Xe in Uranium Mononitride[J]. JOURNAL OF PHYSICAL CHEMISTRY C,2015,119(11):5783-5789. |
| APA | 张玉娟.,蓝建慧.,王聪芝.,吴群燕.,薄涛.,...&Shi, WQ.(2015).Theoretical Investigation on Incorporation and Diffusion Properties of Xe in Uranium Mononitride.JOURNAL OF PHYSICAL CHEMISTRY C,119(11),5783-5789. |
| MLA | 张玉娟,et al."Theoretical Investigation on Incorporation and Diffusion Properties of Xe in Uranium Mononitride".JOURNAL OF PHYSICAL CHEMISTRY C 119.11(2015):5783-5789. |
入库方式： OAI收割
来源：高能物理研究所
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