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Theoretical Investigation on Incorporation and Diffusion Properties of Xe in Uranium Mononitride
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; Wu, QY; Bo, T; Chai, ZF; Shi, WQ
2015
Source PublicationJOURNAL OF PHYSICAL CHEMISTRY C
ISSN1932-7447
Volume119Issue:11Pages:5783-5789
Corresponding Author柴之芳 ; 石伟群
SubtypeArticle
AbstractThe 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.
Subject AreaChemistry; Science & Technology - Other Topics; Materials Science
DOI10.1021/jp510219a
Indexed BySCI ; EI ; CA
Language英语
WOS Research AreaChemistry, Physical ; Nanoscience & Nanotechnology ; Materials Science, Multidisciplinary
WOS SubjectChemistry ; Science & Technology - Other Topics ; Materials Science
WOS IDWOS:000351557800004
Citation statistics
Document Type期刊论文
Identifierhttp://ir.ihep.ac.cn/handle/311005/228371
Collection院士
多学科研究中心
Recommended Citation
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.
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