First-principles energy and vibration spectrum simulations of Cr/V interacting with H in W-based alloy in a fusion reactor
文献类型:期刊论文
作者 | Gao, Song1; Liu, Yue-Lin1; Dai, Zhen-Hong1; Han, Quan-Fu2; Ding, Fang3![]() |
刊名 | JOURNAL OF NUCLEAR SCIENCE AND TECHNOLOGY
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出版日期 | 2017 |
卷号 | 55期号:2页码:123-137 |
关键词 | Tungsten-based alloys fusion reactor hydrogen formation and diffusion temperature and H chemical potential first-principles calculations |
ISSN号 | 0022-3131 |
DOI | 10.1080/00223131.2017.1383210 |
英文摘要 | We perform first-principles total energy and vibration spectrum calculations to study the effect of Cr/V on the H formation and diffusion at temperature range 300-2100K in dilute W-Cr/W-V alloy. Temperature and H chemical potential are two important factors to affect the H formation energy and migrating energy. The H formation energy referring to the static/temperature-dependent H chemical potential decreases/increases with the temperature. At each given temperature, the presence of Cr in W reduces the H formation energy, while the existence of V in W has little effect on the H formation energy. The diffusion energy barrier and pre-exponential factor strongly depend on the temperature and increase with the temperature from 300 to 2100K. Both Cr and V additions in W has a large consequences on H migrating energy. The energy barriers at any given temperature can be reduced by approximate to 0.05 and 0.10eV in W-Cr and W-V alloys, respectively. The current study reveals that vibration free energy plays a decisive role in the formation energy and migrating energy of H with the temperature, while the thermal expansion energy has little influence on the H formation energy and migrating energy with the temperature. |
WOS关键词 | GENERALIZED GRADIENT APPROXIMATION ; AUGMENTED-WAVE METHOD ; DEUTERIUM RETENTION ; HIGH-FLUX ; THERMODYNAMIC PROPERTIES ; HYDROGEN RETENTION ; POINT-DEFECTS ; TUNGSTEN ; MOLYBDENUM ; METALS |
资助项目 | National Magnetic Confinement Fusion Program[2015GB109001] ; National Natural Science Foundation of China[11575153] |
WOS研究方向 | Nuclear Science & Technology |
语种 | 英语 |
WOS记录号 | WOS:000419361100001 |
出版者 | TAYLOR & FRANCIS LTD |
源URL | [http://ir.hfcas.ac.cn:8080/handle/334002/34934] ![]() |
专题 | 合肥物质科学研究院_中科院等离子体物理研究所 |
通讯作者 | Liu, Yue-Lin |
作者单位 | 1.Yantai Univ, Dept Phys, Yantai, Peoples R China 2.Beihang Univ, Dept Phys, Beijing, Peoples R China 3.Chinese Acad Sci, Inst Plasma Phys, Hefei, Anhui, Peoples R China |
推荐引用方式 GB/T 7714 | Gao, Song,Liu, Yue-Lin,Dai, Zhen-Hong,et al. First-principles energy and vibration spectrum simulations of Cr/V interacting with H in W-based alloy in a fusion reactor[J]. JOURNAL OF NUCLEAR SCIENCE AND TECHNOLOGY,2017,55(2):123-137. |
APA | Gao, Song,Liu, Yue-Lin,Dai, Zhen-Hong,Han, Quan-Fu,&Ding, Fang.(2017).First-principles energy and vibration spectrum simulations of Cr/V interacting with H in W-based alloy in a fusion reactor.JOURNAL OF NUCLEAR SCIENCE AND TECHNOLOGY,55(2),123-137. |
MLA | Gao, Song,et al."First-principles energy and vibration spectrum simulations of Cr/V interacting with H in W-based alloy in a fusion reactor".JOURNAL OF NUCLEAR SCIENCE AND TECHNOLOGY 55.2(2017):123-137. |
入库方式: OAI收割
来源:合肥物质科学研究院
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