Institutional Repository of Chinese Academy of Sciences, Institute of Plasma Physics, Hefei 230031, Anhui, Peoples R China
| Temperature-dependent dissolution and diffusion of H isotopes in iron for nuclear energy applications: First-principles and vibration spectrum predictions | |
Chen, Qingyuan1; Yao, Qinglong2; Liu, Yue-Lin1; Han, Quan-Fu3; Ding, Fang4
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| 2017-04-20 | |
| 发表期刊 | INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
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| 摘要 | The dissolution and diffusion of H isotopes in bcc-Fe are fundamental and essential parameters in the H energy application from nuclear conversion, whereas the relevant data are lacking and relatively dispersive, demonstrating some important factors have been missed during the past studies. Here, we carry out first-principles total energy and vibration spectrum calculations to investigate systematically the interstitial H dissolution and diffusion behaviors in bcc-Fe by considering the temperature effect. Temperature and H chemical potential are two important factors to affect the H dissolution property. In the interstitial lattice, the H dissolution energy referring to the static/temperature-dependent H chemical potential decreases/increases with the increasing temperature. The diffusion activation energy and pre-factor of H also depend on the temperature and increase significantly with the increasing temperature from 300 to 1000 K. The temperature correction can give a reasonable interpretation for the broad disseminating in the experimental data of H diffusivity in bcc-Fe. Our currently calculated results reveal that phonon vibration energy plays a crucial role in the H dissolution and diffusion with the increasing temperature. (C) 2017 Hydrogen Energy Publications LLC. Published by Elsevier Ltd. All rights reserved. |
| 文章类型 | Article |
| 关键词 | Iron Hydrogen Dissolution And Diffusion Temperature And h Chemical Potential First-principles Vibration Spectrum Calculations |
| WOS标题词 | Science & Technology ; Physical Sciences ; Technology |
| DOI | 10.1016/j.ijhydene.2017.02.133 |
| 关键词[WOS] | GENERALIZED GRADIENT APPROXIMATION ; AUGMENTED-WAVE METHOD ; ULTRASOFT PSEUDOPOTENTIALS ; THERMODYNAMIC PROPERTIES ; SINGLE-CRYSTALS ; BCC-FE ; HYDROGEN ; METALS ; SOLUBILITY ; MOLECULES |
| 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 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) |
| WOS研究方向 | Chemistry ; Electrochemistry ; Energy & Fuels |
| WOS类目 | Chemistry, Physical ; Electrochemistry ; Energy & Fuels |
| WOS记录号 | WOS:000403381400082 |
| 引用统计 | |
| 文献类型 | 期刊论文 |
| 条目标识符 | http://ir.hfcas.ac.cn:8080/handle/334002/32004 |
| 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.Jilin Univ, Coll Mat Sci & Engn, Changchun 130012, Peoples R China 3.Beihang Univ, Dept Phys, Beijing 100191, Peoples R China 4.Chinese Acad Sci, Inst Plasma Phys, Hefei 230031, Peoples R China |
| 推荐引用方式 GB/T 7714 | Chen, Qingyuan,Yao, Qinglong,Liu, Yue-Lin,et al. Temperature-dependent dissolution and diffusion of H isotopes in iron for nuclear energy applications: First-principles and vibration spectrum predictions[J]. INTERNATIONAL JOURNAL OF HYDROGEN ENERGY,2017,42(16):11560-11573. |
| APA | Chen, Qingyuan,Yao, Qinglong,Liu, Yue-Lin,Han, Quan-Fu,&Ding, Fang.(2017).Temperature-dependent dissolution and diffusion of H isotopes in iron for nuclear energy applications: First-principles and vibration spectrum predictions.INTERNATIONAL JOURNAL OF HYDROGEN ENERGY,42(16),11560-11573. |
| MLA | Chen, Qingyuan,et al."Temperature-dependent dissolution and diffusion of H isotopes in iron for nuclear energy applications: First-principles and vibration spectrum predictions".INTERNATIONAL JOURNAL OF HYDROGEN ENERGY 42.16(2017):11560-11573. |
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