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Orientation-dependent behaviors of H dissolution and diffusion near W surfaces: A first-principles study
Pan, Guyue1,2; Zhang, Yongsheng1,2; Li, Yonggang1,2; Zhang, Chuanguo1; Zhao, Zhe1,3; Zeng, Zhi1,2
2017-07-01
发表期刊INTERNATIONAL JOURNAL OF MODERN PHYSICS C
卷号28期号:7
摘要The dissolution and diffusion behaviors of H in the four low-Miller-index W surfaces ((110), (112), (100) and (111)) are systematically studied by the density functional theory approach to understand the orientation dependence of the H bubble distribution on surface. The results show that H accumulation on surface is influenced by H diffusion barrier as well as vacancy and H formation. The barriers of diffusion towards surfaces are larger than that in bulk. It indicates that H is prone to diffuse into the deep in bulk once H dissolves in surface. H is preferred to accumulate on the W(111) surface due to the lower formation energies of vacancy and H comparing to that in bulk. However, W(110) is the resistant surface for forming H bubble due to the higher formation energies of vacancy and H. The results are helpful for understanding the orientation dependence of surface damages on W surface and designing new plasma-facing materials.
文章类型Article
关键词Tungsten Surface Orientation Dissolution Diffusion First-principles
WOS标题词Science & Technology ; Technology ; Physical Sciences
资助者National Science Foundation of China(11474283 ; National Science Foundation of China(11474283 ; key project of National Science Foundation of China(11534012) ; key project of National Science Foundation of China(11534012) ; Youth Innovation Promotion Association of CAS(2016386) ; Youth Innovation Promotion Association of CAS(2016386) ; Director Grants of CASHIPS ; Director Grants of CASHIPS ; One Hundred Person Project of the Chinese Academy of Sciences(Y54N251241) ; One Hundred Person Project of the Chinese Academy of Sciences(Y54N251241) ; 11475215 ; 11475215 ; 11605231) ; 11605231) ; National Science Foundation of China(11474283 ; National Science Foundation of China(11474283 ; key project of National Science Foundation of China(11534012) ; key project of National Science Foundation of China(11534012) ; Youth Innovation Promotion Association of CAS(2016386) ; Youth Innovation Promotion Association of CAS(2016386) ; Director Grants of CASHIPS ; Director Grants of CASHIPS ; One Hundred Person Project of the Chinese Academy of Sciences(Y54N251241) ; One Hundred Person Project of the Chinese Academy of Sciences(Y54N251241) ; 11475215 ; 11475215 ; 11605231) ; 11605231)
DOI10.1142/S0129183117500905
关键词[WOS]PLASMA-FACING MATERIALS ; MINIMUM ENERGY PATHS ; ELASTIC BAND METHOD ; FLUX D PLASMA ; DEUTERIUM RETENTION ; LOW-TEMPERATURE ; 1ST PRINCIPLES ; SADDLE-POINTS ; HYDROGEN ; ADSORPTION
收录类别SCI
语种英语
资助者National Science Foundation of China(11474283 ; National Science Foundation of China(11474283 ; key project of National Science Foundation of China(11534012) ; key project of National Science Foundation of China(11534012) ; Youth Innovation Promotion Association of CAS(2016386) ; Youth Innovation Promotion Association of CAS(2016386) ; Director Grants of CASHIPS ; Director Grants of CASHIPS ; One Hundred Person Project of the Chinese Academy of Sciences(Y54N251241) ; One Hundred Person Project of the Chinese Academy of Sciences(Y54N251241) ; 11475215 ; 11475215 ; 11605231) ; 11605231) ; National Science Foundation of China(11474283 ; National Science Foundation of China(11474283 ; key project of National Science Foundation of China(11534012) ; key project of National Science Foundation of China(11534012) ; Youth Innovation Promotion Association of CAS(2016386) ; Youth Innovation Promotion Association of CAS(2016386) ; Director Grants of CASHIPS ; Director Grants of CASHIPS ; One Hundred Person Project of the Chinese Academy of Sciences(Y54N251241) ; One Hundred Person Project of the Chinese Academy of Sciences(Y54N251241) ; 11475215 ; 11475215 ; 11605231) ; 11605231)
WOS研究方向Computer Science ; Physics
WOS类目Computer Science, Interdisciplinary Applications ; Physics, Mathematical
WOS记录号WOS:000406916600006
引用统计
被引频次:1[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://ir.hfcas.ac.cn:8080/handle/334002/33568
专题中科院固体物理研究所
作者单位1.Chinese Acad Sci, Inst Solid State Phys, Key Lab Mat Phys, Hefei 230031, Anhui, Peoples R China
2.Univ Sci & Technol China, Hefei 230026, Anhui, Peoples R China
3.Anhui Univ, Sch Phys & Mat Sci, Hefei 230601, Anhui, Peoples R China
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Pan, Guyue,Zhang, Yongsheng,Li, Yonggang,et al. Orientation-dependent behaviors of H dissolution and diffusion near W surfaces: A first-principles study[J]. INTERNATIONAL JOURNAL OF MODERN PHYSICS C,2017,28(7).
APA Pan, Guyue,Zhang, Yongsheng,Li, Yonggang,Zhang, Chuanguo,Zhao, Zhe,&Zeng, Zhi.(2017).Orientation-dependent behaviors of H dissolution and diffusion near W surfaces: A first-principles study.INTERNATIONAL JOURNAL OF MODERN PHYSICS C,28(7).
MLA Pan, Guyue,et al."Orientation-dependent behaviors of H dissolution and diffusion near W surfaces: A first-principles study".INTERNATIONAL JOURNAL OF MODERN PHYSICS C 28.7(2017).
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