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	Finite-temperature H behaviors in tungsten and molybdenum: first-principles total energy and vibration spectrum calculations
	Liu, Yue-Lin1; Ding, Fang2; Luo, G. -N.2; Chen, Chang-An3
刊名	NUCLEAR FUSION
	2017-12-01
卷号	57期号:12
关键词	Tungsten And Molybdenum Hydrogen Formation And Solubility Temperature Effect First-principles Calculations
DOI	10.1088/1741-4326/aa8278
文献子类	Article
英文摘要	We have carried out systematic first- principles total energy and vibration spectrum calculations to investigate the finite- temperature H dissolution behaviors in tungsten and molybdenum, which are considered promising candidates for the first wall in nuclear fusion reactors. The temperature effect is considered by the lattice expansion and phonon vibration. We demonstrate that the H Gibbs energy of formation in both tetrahedral and octahedral interstitial positions depends strongly on the temperature. The H Gibbs energy of formation under one atmosphere of pressure increases significantly with increasing temperature. The phonon vibration contribution plays a decisive role in the H Gibbs energy of formation with the increasing temperature. Using the predicted H Gibbs energy of formation, our calculated H concentrations in both metals are about one or two orders of magnitude lower than the experimental data at temperature range from 900 to 2400 K. Such a discrepancy can be reasonably explained by the defect- capturing effect.
WOS关键词	GENERALIZED GRADIENT APPROXIMATION ; TRANSIENT INTERFEROMETRIC-TECHNIQUE ; AUGMENTED-WAVE METHOD ; THERMAL-EXPANSION ; DEUTERIUM RETENTION ; HYDROGEN ISOTOPES ; DIFFUSION ; METALS ; PERMEABILITY ; PERMEATION
WOS研究方向	Physics
语种	英语
WOS记录号	WOS:000411581100003
资助机构	National Magnetic Confinement Fusion Program(2013GB109002 ; National Magnetic Confinement Fusion Program(2013GB109002 ; National Magnetic Confinement Fusion Program(2013GB109002 ; National Magnetic Confinement Fusion Program(2013GB109002 ; National Magnetic Confinement Fusion Program(2013GB109002 ; National Magnetic Confinement Fusion Program(2013GB109002 ; National Magnetic Confinement Fusion Program(2013GB109002 ; National Magnetic Confinement Fusion Program(2013GB109002 ; National Magnetic Confinement Fusion Program(2013GB109002 ; National Magnetic Confinement Fusion Program(2013GB109002 ; National Magnetic Confinement Fusion Program(2013GB109002 ; National Magnetic Confinement Fusion Program(2013GB109002 ; National Magnetic Confinement Fusion Program(2013GB109002 ; National Magnetic Confinement Fusion Program(2013GB109002 ; National Magnetic Confinement Fusion Program(2013GB109002 ; National Magnetic Confinement Fusion Program(2013GB109002 ; National Natural Science Foundation of China (NSFC)(11575153) ; National Natural Science Foundation of China (NSFC)(11575153) ; National Natural Science Foundation of China (NSFC)(11575153) ; National Natural Science Foundation of China (NSFC)(11575153) ; National Natural Science Foundation of China (NSFC)(11575153) ; National Natural Science Foundation of China (NSFC)(11575153) ; National Natural Science Foundation of China (NSFC)(11575153) ; National Natural Science Foundation of China (NSFC)(11575153) ; National Natural Science Foundation of China (NSFC)(11575153) ; National Natural Science Foundation of China (NSFC)(11575153) ; National Natural Science Foundation of China (NSFC)(11575153) ; National Natural Science Foundation of China (NSFC)(11575153) ; National Natural Science Foundation of China (NSFC)(11575153) ; National Natural Science Foundation of China (NSFC)(11575153) ; National Natural Science Foundation of China (NSFC)(11575153) ; National Natural Science Foundation of China (NSFC)(11575153) ; 2015GB109001) ; 2015GB109001) ; 2015GB109001) ; 2015GB109001) ; 2015GB109001) ; 2015GB109001) ; 2015GB109001) ; 2015GB109001) ; 2015GB109001) ; 2015GB109001) ; 2015GB109001) ; 2015GB109001) ; 2015GB109001) ; 2015GB109001) ; 2015GB109001) ; 2015GB109001) ; National Magnetic Confinement Fusion Program(2013GB109002 ; National Magnetic Confinement Fusion Program(2013GB109002 ; National Magnetic Confinement Fusion Program(2013GB109002 ; National Magnetic Confinement Fusion Program(2013GB109002 ; National Magnetic Confinement Fusion Program(2013GB109002 ; National Magnetic Confinement Fusion Program(2013GB109002 ; National Magnetic Confinement Fusion Program(2013GB109002 ; National Magnetic Confinement Fusion Program(2013GB109002 ; National Magnetic Confinement Fusion Program(2013GB109002 ; National Magnetic Confinement Fusion Program(2013GB109002 ; National Magnetic Confinement Fusion Program(2013GB109002 ; National Magnetic Confinement Fusion Program(2013GB109002 ; National Magnetic Confinement Fusion Program(2013GB109002 ; National Magnetic Confinement Fusion Program(2013GB109002 ; National Magnetic Confinement Fusion Program(2013GB109002 ; National Magnetic Confinement Fusion Program(2013GB109002 ; National Natural Science Foundation of China (NSFC)(11575153) ; National Natural Science Foundation of China (NSFC)(11575153) ; National Natural Science Foundation of China (NSFC)(11575153) ; National Natural Science Foundation of China (NSFC)(11575153) ; National Natural Science Foundation of China (NSFC)(11575153) ; National Natural Science Foundation of China (NSFC)(11575153) ; National Natural Science Foundation of China (NSFC)(11575153) ; National Natural Science Foundation of China (NSFC)(11575153) ; National Natural Science Foundation of China (NSFC)(11575153) ; National Natural Science Foundation of China (NSFC)(11575153) ; National Natural Science Foundation of China (NSFC)(11575153) ; National Natural Science Foundation of China (NSFC)(11575153) ; National Natural Science Foundation of China (NSFC)(11575153) ; National Natural Science Foundation of China (NSFC)(11575153) ; National Natural Science Foundation of China (NSFC)(11575153) ; National Natural Science Foundation of China (NSFC)(11575153) ; 2015GB109001) ; 2015GB109001) ; 2015GB109001) ; 2015GB109001) ; 2015GB109001) ; 2015GB109001) ; 2015GB109001) ; 2015GB109001) ; 2015GB109001) ; 2015GB109001) ; 2015GB109001) ; 2015GB109001) ; 2015GB109001) ; 2015GB109001) ; 2015GB109001) ; 2015GB109001)
内容类型	期刊论文
源URL	[http://ir.hfcas.ac.cn:8080/handle/334002/33745]
专题	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.Yantai Univ, Dept Phys, Yantai 264005, Peoples R China 2.Chinese Acad Sci, Inst Plasma Phys, Hefei 230031, Anhui, Peoples R China 3.China Acad Engn Phys, Mianyang 621900, Peoples R China
推荐引用方式 GB/T 7714	Liu, Yue-Lin,Ding, Fang,Luo, G. -N.,et al. Finite-temperature H behaviors in tungsten and molybdenum: first-principles total energy and vibration spectrum calculations[J]. NUCLEAR FUSION,2017,57(12).
APA	Liu, Yue-Lin,Ding, Fang,Luo, G. -N.,&Chen, Chang-An.(2017).Finite-temperature H behaviors in tungsten and molybdenum: first-principles total energy and vibration spectrum calculations.NUCLEAR FUSION,57(12).
MLA	Liu, Yue-Lin,et al."Finite-temperature H behaviors in tungsten and molybdenum: first-principles total energy and vibration spectrum calculations".NUCLEAR FUSION 57.12(2017).

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