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	First principles study of inert-gas (helium, neon, and argon) interactions with hydrogen in tungsten
	Kong, Xiang-Shan1; Hou, Jie1,2; Li, Xiang-Yan1; Wu, Xuebang1; Liu, C. S.1; Chen, Jun-Ling3; Luo, G. -N.3
刊名	JOURNAL OF NUCLEAR MATERIALS
	2017-04-01
卷号	487页码:128-134
DOI	10.1016/j.jnucmat.2017.01.038
文献子类	Article
英文摘要	We have systematically evaluated binding energies of hydrogen with inert-gas (helium, neon, and argon) defects, including interstitial clusters and vacancy-inert-gas complexes, and their stable configurations using first-principles calculations. Our calculations show that these inert-gas defects have large positive binding energies with hydrogen, 0.4-1.1 eV, 0.7-1.0 eV, and 0.6-0.8 eV for helium, neon, and argon, respectively. This indicates that these inert-gas defects can act as traps for hydrogen in tungsten, and impede or interrupt the diffusion of hydrogen in tungsten, which supports the discussion on the influence of inert-gas on hydrogen retention in recent experimental literature. The interaction between these inert-gas defects and hydrogen can be understood by the attractive interaction due to the distortion of the lattice structure induced by inert-gas defects, the intrinsic repulsive interaction between inert-gas atoms and hydrogen, and the hydrogen-hydrogen repelling in tungsten lattice. (C) 2017 Elsevier B.V. All rights reserved.
WOS关键词	MOLECULAR-DYNAMICS ; 1ST-PRINCIPLES ; ATOMS ; DIFFUSION ; CLUSTERS ; BEHAVIOR ; DENSITY ; ENERGY ; HE
WOS研究方向	Materials Science ; Nuclear Science & Technology
语种	英语
WOS记录号	WOS:000399506900016
资助机构	National Natural Science Foundation of China(11505229) ; National Natural Science Foundation of China(11505229) ; National Natural Science Foundation of China(11505229) ; National Natural Science Foundation of China(11505229) ; National Natural Science Foundation of China(11505229) ; National Natural Science Foundation of China(11505229) ; National Natural Science Foundation of China(11505229) ; National Natural Science Foundation of China(11505229) ; National Natural Science Foundation of China(11505229) ; National Natural Science Foundation of China(11505229) ; National Natural Science Foundation of China(11505229) ; National Natural Science Foundation of China(11505229) ; National Natural Science Foundation of China(11505229) ; National Natural Science Foundation of China(11505229) ; National Natural Science Foundation of China(11505229) ; National Natural Science Foundation of China(11505229) ; National Magnetic Confinement Fusion Program(2015GB112001) ; National Magnetic Confinement Fusion Program(2015GB112001) ; National Magnetic Confinement Fusion Program(2015GB112001) ; National Magnetic Confinement Fusion Program(2015GB112001) ; National Magnetic Confinement Fusion Program(2015GB112001) ; National Magnetic Confinement Fusion Program(2015GB112001) ; National Magnetic Confinement Fusion Program(2015GB112001) ; National Magnetic Confinement Fusion Program(2015GB112001) ; National Magnetic Confinement Fusion Program(2015GB112001) ; National Magnetic Confinement Fusion Program(2015GB112001) ; National Magnetic Confinement Fusion Program(2015GB112001) ; National Magnetic Confinement Fusion Program(2015GB112001) ; National Magnetic Confinement Fusion Program(2015GB112001) ; National Magnetic Confinement Fusion Program(2015GB112001) ; National Magnetic Confinement Fusion Program(2015GB112001) ; National Magnetic Confinement Fusion Program(2015GB112001) ; Anhui Provincial Natural Science Foundation(1508085SQE209) ; Anhui Provincial Natural Science Foundation(1508085SQE209) ; Anhui Provincial Natural Science Foundation(1508085SQE209) ; Anhui Provincial Natural Science Foundation(1508085SQE209) ; Anhui Provincial Natural Science Foundation(1508085SQE209) ; Anhui Provincial Natural Science Foundation(1508085SQE209) ; Anhui Provincial Natural Science Foundation(1508085SQE209) ; Anhui Provincial Natural Science Foundation(1508085SQE209) ; Anhui Provincial Natural Science Foundation(1508085SQE209) ; Anhui Provincial Natural Science Foundation(1508085SQE209) ; Anhui Provincial Natural Science Foundation(1508085SQE209) ; Anhui Provincial Natural Science Foundation(1508085SQE209) ; Anhui Provincial Natural Science Foundation(1508085SQE209) ; Anhui Provincial Natural Science Foundation(1508085SQE209) ; Anhui Provincial Natural Science Foundation(1508085SQE209) ; Anhui Provincial Natural Science Foundation(1508085SQE209) ; Youth Innovation Promotion Association of CAS(2015384) ; Youth Innovation Promotion Association of CAS(2015384) ; Youth Innovation Promotion Association of CAS(2015384) ; Youth Innovation Promotion Association of CAS(2015384) ; Youth Innovation Promotion Association of CAS(2015384) ; Youth Innovation Promotion Association of CAS(2015384) ; Youth Innovation Promotion Association of CAS(2015384) ; Youth Innovation Promotion Association of CAS(2015384) ; Youth Innovation Promotion Association of CAS(2015384) ; Youth Innovation Promotion Association of CAS(2015384) ; Youth Innovation Promotion Association of CAS(2015384) ; Youth Innovation Promotion Association of CAS(2015384) ; Youth Innovation Promotion Association of CAS(2015384) ; Youth Innovation Promotion Association of CAS(2015384) ; Youth Innovation Promotion Association of CAS(2015384) ; Youth Innovation Promotion Association of CAS(2015384) ; Center for Computation Science, Hefei Institutes of Physical Sciences ; Center for Computation Science, Hefei Institutes of Physical Sciences ; Center for Computation Science, Hefei Institutes of Physical Sciences ; Center for Computation Science, Hefei Institutes of Physical Sciences ; Center for Computation Science, Hefei Institutes of Physical Sciences ; Center for Computation Science, Hefei Institutes of Physical Sciences ; Center for Computation Science, Hefei Institutes of Physical Sciences ; Center for Computation Science, Hefei Institutes of Physical Sciences ; Center for Computation Science, Hefei Institutes of Physical Sciences ; Center for Computation Science, Hefei Institutes of Physical Sciences ; Center for Computation Science, Hefei Institutes of Physical Sciences ; Center for Computation Science, Hefei Institutes of Physical Sciences ; Center for Computation Science, Hefei Institutes of Physical Sciences ; Center for Computation Science, Hefei Institutes of Physical Sciences ; Center for Computation Science, Hefei Institutes of Physical Sciences ; Center for Computation Science, Hefei Institutes of Physical Sciences ; International Atomic Energy Agency ; International Atomic Energy Agency ; International Atomic Energy Agency ; International Atomic Energy Agency ; International Atomic Energy Agency ; International Atomic Energy Agency ; International Atomic Energy Agency ; International Atomic Energy Agency ; International Atomic Energy Agency ; International Atomic Energy Agency ; International Atomic Energy Agency ; International Atomic Energy Agency ; International Atomic Energy Agency ; International Atomic Energy Agency ; International Atomic Energy Agency ; International Atomic Energy Agency ; National Natural Science Foundation of China(11505229) ; National Natural Science Foundation of China(11505229) ; National Natural Science Foundation of China(11505229) ; National Natural Science Foundation of China(11505229) ; National Natural Science Foundation of China(11505229) ; National Natural Science Foundation of China(11505229) ; National Natural Science Foundation of China(11505229) ; National Natural Science Foundation of China(11505229) ; National Natural Science Foundation of China(11505229) ; National Natural Science Foundation of China(11505229) ; National Natural Science Foundation of China(11505229) ; National Natural Science Foundation of China(11505229) ; National Natural Science Foundation of China(11505229) ; National Natural Science Foundation of China(11505229) ; National Natural Science Foundation of China(11505229) ; National Natural Science Foundation of China(11505229) ; National Magnetic Confinement Fusion Program(2015GB112001) ; National Magnetic Confinement Fusion Program(2015GB112001) ; National Magnetic Confinement Fusion Program(2015GB112001) ; National Magnetic Confinement Fusion Program(2015GB112001) ; National Magnetic Confinement Fusion Program(2015GB112001) ; National Magnetic Confinement Fusion Program(2015GB112001) ; National Magnetic Confinement Fusion Program(2015GB112001) ; National Magnetic Confinement Fusion Program(2015GB112001) ; National Magnetic Confinement Fusion Program(2015GB112001) ; National Magnetic Confinement Fusion Program(2015GB112001) ; National Magnetic Confinement Fusion Program(2015GB112001) ; National Magnetic Confinement Fusion Program(2015GB112001) ; National Magnetic Confinement Fusion Program(2015GB112001) ; National Magnetic Confinement Fusion Program(2015GB112001) ; National Magnetic Confinement Fusion Program(2015GB112001) ; National Magnetic Confinement Fusion Program(2015GB112001) ; Anhui Provincial Natural Science Foundation(1508085SQE209) ; Anhui Provincial Natural Science Foundation(1508085SQE209) ; Anhui Provincial Natural Science Foundation(1508085SQE209) ; Anhui Provincial Natural Science Foundation(1508085SQE209) ; Anhui Provincial Natural Science Foundation(1508085SQE209) ; Anhui Provincial Natural Science Foundation(1508085SQE209) ; Anhui Provincial Natural Science Foundation(1508085SQE209) ; Anhui Provincial Natural Science Foundation(1508085SQE209) ; Anhui Provincial Natural Science Foundation(1508085SQE209) ; Anhui Provincial Natural Science Foundation(1508085SQE209) ; Anhui Provincial Natural Science Foundation(1508085SQE209) ; Anhui Provincial Natural Science Foundation(1508085SQE209) ; Anhui Provincial Natural Science Foundation(1508085SQE209) ; Anhui Provincial Natural Science Foundation(1508085SQE209) ; Anhui Provincial Natural Science Foundation(1508085SQE209) ; Anhui Provincial Natural Science Foundation(1508085SQE209) ; Youth Innovation Promotion Association of CAS(2015384) ; Youth Innovation Promotion Association of CAS(2015384) ; Youth Innovation Promotion Association of CAS(2015384) ; Youth Innovation Promotion Association of CAS(2015384) ; Youth Innovation Promotion Association of CAS(2015384) ; Youth Innovation Promotion Association of CAS(2015384) ; Youth Innovation Promotion Association of CAS(2015384) ; Youth Innovation Promotion Association of CAS(2015384) ; Youth Innovation Promotion Association of CAS(2015384) ; Youth Innovation Promotion Association of CAS(2015384) ; Youth Innovation Promotion Association of CAS(2015384) ; Youth Innovation Promotion Association of CAS(2015384) ; Youth Innovation Promotion Association of CAS(2015384) ; Youth Innovation Promotion Association of CAS(2015384) ; Youth Innovation Promotion Association of CAS(2015384) ; Youth Innovation Promotion Association of CAS(2015384) ; Center for Computation Science, Hefei Institutes of Physical Sciences ; Center for Computation Science, Hefei Institutes of Physical Sciences ; Center for Computation Science, Hefei Institutes of Physical Sciences ; Center for Computation Science, Hefei Institutes of Physical Sciences ; Center for Computation Science, Hefei Institutes of Physical Sciences ; Center for Computation Science, Hefei Institutes of Physical Sciences ; Center for Computation Science, Hefei Institutes of Physical Sciences ; Center for Computation Science, Hefei Institutes of Physical Sciences ; Center for Computation Science, Hefei Institutes of Physical Sciences ; Center for Computation Science, Hefei Institutes of Physical Sciences ; Center for Computation Science, Hefei Institutes of Physical Sciences ; Center for Computation Science, Hefei Institutes of Physical Sciences ; Center for Computation Science, Hefei Institutes of Physical Sciences ; Center for Computation Science, Hefei Institutes of Physical Sciences ; Center for Computation Science, Hefei Institutes of Physical Sciences ; Center for Computation Science, Hefei Institutes of Physical Sciences ; International Atomic Energy Agency ; International Atomic Energy Agency ; International Atomic Energy Agency ; International Atomic Energy Agency ; International Atomic Energy Agency ; International Atomic Energy Agency ; International Atomic Energy Agency ; International Atomic Energy Agency ; International Atomic Energy Agency ; International Atomic Energy Agency ; International Atomic Energy Agency ; International Atomic Energy Agency ; International Atomic Energy Agency ; International Atomic Energy Agency ; International Atomic Energy Agency ; International Atomic Energy Agency
内容类型	期刊论文
源URL	[http://ir.hfcas.ac.cn:8080/handle/334002/33399]
专题	合肥物质科学研究院_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, POB 1129, Hefei 230031, Peoples R China 2.Univ Sci & Technol China, Hefei 230026, Peoples R China 3.Chinese Acad Sci, Inst Plasma Phys, Hefei 230031, Peoples R China
推荐引用方式 GB/T 7714	Kong, Xiang-Shan,Hou, Jie,Li, Xiang-Yan,et al. First principles study of inert-gas (helium, neon, and argon) interactions with hydrogen in tungsten[J]. JOURNAL OF NUCLEAR MATERIALS,2017,487:128-134.
APA	Kong, Xiang-Shan.,Hou, Jie.,Li, Xiang-Yan.,Wu, Xuebang.,Liu, C. S..,...&Luo, G. -N..(2017).First principles study of inert-gas (helium, neon, and argon) interactions with hydrogen in tungsten.JOURNAL OF NUCLEAR MATERIALS,487,128-134.
MLA	Kong, Xiang-Shan,et al."First principles study of inert-gas (helium, neon, and argon) interactions with hydrogen in tungsten".JOURNAL OF NUCLEAR MATERIALS 487(2017):128-134.

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