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First-principles calculations of transition metal solute interactions with hydrogen in tungsten
Kong, Xiang-Shan1; Wu, Xuebang1; Liu, C. S.1; Fang, Q. F.1; Hu, Q. M.2; Chen, Jun-Ling3; Luo, G. -N.3
2016-02-01
发表期刊NUCLEAR FUSION
摘要We have performed systematic first-principles calculations to predict the interaction between transition metal (TM) solutes and hydrogen in the interstitial site as well as the vacancy in tungsten. We showed that the site preference of the hydrogen atom is significantly influenced by the solute atoms, which can be traced to the charge density perturbation in the vicinity of the solute atom. The solute-H interactions are mostly attractive except for Re, which can be well understood in terms of the competition between the chemical and elastic interactions. The chemical interaction dominates the solute-H interaction for the TM solutes with a large atomic volume and small electronegativity compared to tungsten, while the elastic interaction is primarily responsible for the solute-H interaction for the TM solutes with a small atomic volume and large electronegativity relative to tungsten. The presence of a hydrogen atom near the solute atom has a negative effect on the binding of other hydrogen atoms. The large positive binding energies among the solute, vacancy and hydrogen suggest that they would easily form a defect cluster in tungsten, where the solute-vacancy and vacancy-H interaction contribute greatly while the solute-H interaction contributes a little. Our result provides a sound theoretical explanation for recent experimental phenomena of hydrogen retention in the tungsten alloy and further recommends a suitable W-Re-Ta ternary alloy for possible plasma-facing materials (PFMs) including the consideration of the hydrogen retention.
文章类型Article
关键词Tungsten Hydrogen Retention Solute-h Interaction First-principles Calculations
WOS标题词Science & Technology ; Physical Sciences
DOI10.1088/0029-5515/56/2/026004
关键词[WOS]AB-INITIO ; 1ST PRINCIPLES ; DEUTERIUM RETENTION ; ALLOYS ; ATOMS ; DIFFUSION ; ALGORITHM ; ELEMENTS ; DEFECTS ; DENSITY
收录类别SCI
语种英语
项目资助者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) ; 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 ; 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) ; 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 ; MoST of China(2014CB644001) ; MoST of China(2014CB644001) ; MoST of China(2014CB644001) ; MoST of China(2014CB644001) ; MoST of China(2014CB644001) ; MoST of China(2014CB644001) ; MoST of China(2014CB644001) ; MoST of China(2014CB644001) ; MoST of China(2014CB644001) ; MoST of China(2014CB644001) ; MoST of China(2014CB644001) ; MoST of China(2014CB644001) ; MoST of China(2014CB644001) ; MoST of China(2014CB644001) ; MoST of China(2014CB644001) ; MoST of China(2014CB644001) ; NSFC(51171187 ; NSFC(51171187 ; NSFC(51171187 ; NSFC(51171187 ; NSFC(51171187 ; NSFC(51171187 ; NSFC(51171187 ; NSFC(51171187 ; NSFC(51171187 ; NSFC(51171187 ; NSFC(51171187 ; NSFC(51171187 ; NSFC(51171187 ; NSFC(51171187 ; NSFC(51171187 ; NSFC(51171187 ; IAEA ; IAEA ; IAEA ; IAEA ; IAEA ; IAEA ; IAEA ; IAEA ; IAEA ; IAEA ; IAEA ; IAEA ; IAEA ; IAEA ; IAEA ; IAEA ; 11375231) ; 11375231) ; 11375231) ; 11375231) ; 11375231) ; 11375231) ; 11375231) ; 11375231) ; 11375231) ; 11375231) ; 11375231) ; 11375231) ; 11375231) ; 11375231) ; 11375231) ; 11375231) ; 51271181) ; 51271181) ; 51271181) ; 51271181) ; 51271181) ; 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WOS研究方向Physics
WOS类目Physics, Fluids & Plasmas ; Physics, Nuclear
WOS记录号WOS:000367934800004
引用统计
被引频次：40[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/334002/22080
专题中科院固体物理研究所
中科院等离子体物理研究所
作者单位1.Chinese Acad Sci, Inst Solid State Phys, Key Lab Mat Phys, Hefei 230031, Peoples R China
2.Chinese Acad Sci, Inst Met Res, Shenyang Natl Lab Mat Sci, Shenyang 110016, 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,Wu, Xuebang,Liu, C. S.,et al. First-principles calculations of transition metal solute interactions with hydrogen in tungsten[J]. NUCLEAR FUSION,2016,56(2):1-14.
APA Kong, Xiang-Shan.,Wu, Xuebang.,Liu, C. S..,Fang, Q. F..,Hu, Q. M..,...&Luo, G. -N..(2016).First-principles calculations of transition metal solute interactions with hydrogen in tungsten.NUCLEAR FUSION,56(2),1-14.
MLA Kong, Xiang-Shan,et al."First-principles calculations of transition metal solute interactions with hydrogen in tungsten".NUCLEAR FUSION 56.2(2016):1-14.
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