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

IMR OpenIR

	First-principles calculations of transition metal solute interactions with hydrogen in tungsten
	Kong, Xiang-Shan; Wu, Xuebang; Liu, C. S.; Fang, Q. F.; Hu, Q. M.; Chen, Jun-Ling; Luo, G. -N.; csliu@issp.ac.cn; qmhu@imr.ac.cn
	2016
发表期刊	NUCLEAR FUSION
ISSN	0029-5515
卷号	56 期号:2 页码:-
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.
部门归属	[kong, xiang-shan ; wu, xuebang ; liu, c. s. ; fang, q. f.] chinese acad sci, inst solid state phys, key lab mat phys, hefei 230031, peoples r china ; [hu, q. m.] chinese acad sci, inst met res, shenyang natl lab mat sci, shenyang 110016, peoples r china ; [chen, jun-ling ; luo, g. -n.] chinese acad sci, inst plasma phys, hefei 230031, peoples r china
关键词	Tungsten Hydrogen Retention Solute-h Interaction First-principles Calculations
资助者	National Magnetic Confinement Fusion Program [2015GB112001]; National Natural Science Foundation of China [11505229, 11375231]; Anhui Provincial Natural Science Foundation [1508085SQE209]; Center for Computation Science, Hefei Institutes of Physical Sciences; MoST of China [2014CB644001]; NSFC [51171187, 51271181]; IAEA
收录类别	sci
语种	英语
WOS记录号	WOS:000367934800004
引用统计	被引频次：41[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/74855
专题	中国科学院金属研究所
通讯作者	csliu@issp.ac.cn; qmhu@imr.ac.cn
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):-.
APA	Kong, Xiang-Shan.,Wu, Xuebang.,Liu, C. S..,Fang, Q. F..,Hu, Q. M..,...&qmhu@imr.ac.cn.(2016).First-principles calculations of transition metal solute interactions with hydrogen in tungsten.NUCLEAR FUSION,56(2),-.
MLA	Kong, Xiang-Shan,et al."First-principles calculations of transition metal solute interactions with hydrogen in tungsten".NUCLEAR FUSION 56.2(2016):-.