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First-principles calculations of transition metal solute interactions with hydrogen in tungsten

文献类型：期刊论文

作者Kong, Xiang-Shan1; Wu, Xuebang1; Liu, C. S.1; Fang, Q. F.1; Hu, Q. M.2; Chen, Jun-Ling3; Luo, G. -N.3
刊名NUCLEAR FUSION
出版日期2016-02-01
卷号56期号:2页码:1-14
关键词Tungsten Hydrogen Retention Solute-h Interaction First-principles Calculations
DOI10.1088/0029-5515/56/2/026004
文献子类Article
英文摘要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.
WOS关键词AB-INITIO ; 1ST PRINCIPLES ; DEUTERIUM RETENTION ; ALLOYS ; ATOMS ; DIFFUSION ; ALGORITHM ; ELEMENTS ; DEFECTS ; DENSITY
WOS研究方向Physics
语种英语
WOS记录号WOS:000367934800004
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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) ; 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源URL[http://ir.hfcas.ac.cn:8080/handle/334002/22080]  
专题合肥物质科学研究院_中科院固体物理研究所
合肥物质科学研究院_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.

入库方式： OAI收割

来源：合肥物质科学研究院

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