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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
2017-12-01
Source PublicationNUCLEAR FUSION
Volume57Issue:12
AbstractWe 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.
SubtypeArticle
KeywordTungsten And Molybdenum Hydrogen Formation And Solubility Temperature Effect First-principles Calculations
WOS HeadingsScience & Technology ; Physical Sciences
Funding OrganizationNational 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) ; 2015GB109001) ; 2015GB109001) ; 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) ; 2015GB109001) ; 2015GB109001)
DOI10.1088/1741-4326/aa8278
WOS KeywordGENERALIZED GRADIENT APPROXIMATION ; TRANSIENT INTERFEROMETRIC-TECHNIQUE ; AUGMENTED-WAVE METHOD ; THERMAL-EXPANSION ; DEUTERIUM RETENTION ; HYDROGEN ISOTOPES ; DIFFUSION ; METALS ; PERMEABILITY ; PERMEATION
Indexed BySCI
Language英语
Funding OrganizationNational 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) ; 2015GB109001) ; 2015GB109001) ; 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) ; 2015GB109001) ; 2015GB109001)
WOS Research AreaPhysics
WOS SubjectPhysics, Fluids & Plasmas
WOS IDWOS:000411581100003
Citation statistics
Cited Times:2[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.hfcas.ac.cn:8080/handle/334002/33745
Collection中科院等离子体物理研究所
Affiliation1.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
Recommended Citation
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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