Institutional Repository of Chinese Academy of Sciences, Institute of Plasma Physics, Hefei 230031, Anhui, Peoples R China
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 | |
发表期刊 | NUCLEAR FUSION |
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. |
文章类型 | Article |
关键词 | Tungsten And Molybdenum Hydrogen Formation And Solubility Temperature Effect First-principles Calculations |
WOS标题词 | Science & Technology ; Physical Sciences |
DOI | 10.1088/1741-4326/aa8278 |
关键词[WOS] | GENERALIZED GRADIENT APPROXIMATION ; TRANSIENT INTERFEROMETRIC-TECHNIQUE ; AUGMENTED-WAVE METHOD ; THERMAL-EXPANSION ; DEUTERIUM RETENTION ; HYDROGEN ISOTOPES ; DIFFUSION ; METALS ; PERMEABILITY ; PERMEATION |
收录类别 | SCI |
语种 | 英语 |
项目资助者 | 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) |
WOS研究方向 | Physics |
WOS类目 | Physics, Fluids & Plasmas |
WOS记录号 | WOS:000411581100003 |
引用统计 | |
文献类型 | 期刊论文 |
条目标识符 | http://ir.hfcas.ac.cn:8080/handle/334002/33745 |
专题 | 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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