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Temperature-dependent dissolution and diffusion of H isotopes in iron for nuclear energy applications: First-principles and vibration spectrum predictions

文献类型：期刊论文

作者Chen, Qingyuan1; Yao, Qinglong2; Liu, Yue-Lin1; Han, Quan-Fu3; Ding, Fang4
刊名INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
出版日期2017-04-20
卷号42期号:16页码:11560-11573
关键词Iron Hydrogen Dissolution And Diffusion Temperature And h Chemical Potential First-principles Vibration Spectrum Calculations
DOI10.1016/j.ijhydene.2017.02.133
文献子类Article
英文摘要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.
WOS关键词GENERALIZED GRADIENT APPROXIMATION ; AUGMENTED-WAVE METHOD ; ULTRASOFT PSEUDOPOTENTIALS ; THERMODYNAMIC PROPERTIES ; SINGLE-CRYSTALS ; BCC-FE ; HYDROGEN ; METALS ; SOLUBILITY ; MOLECULES
WOS研究方向Chemistry ; Electrochemistry ; Energy & Fuels
语种英语
WOS记录号WOS:000403381400082
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 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) ; 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)
源URL[http://ir.hfcas.ac.cn:8080/handle/334002/32004]  
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.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.

入库方式： OAI收割

来源：合肥物质科学研究院

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