铌对钨中氦行为影响的第一性原理研究

王欣欣; 张颖; 周洪波; 王金龙

doi:10.7498/aps.63.046103

摘要

采用第一性原理计算方法系统研究了合金化元素铌（Nb）对钨（W）中氦（He）溶解和扩散行为的影响. 研究发现，Nb的存在显著降低了He在W中的溶解能，Nb可以作为W中He捕陷中心，在最稳定位置处Nb 对He的捕陷能达到0.37 eV. 通过电荷分析发现，这主要是因为Nb的存在引起了W中电荷密度的重新分布. 而He在W中的扩散能垒将随着He–Nb间距离的缩小逐渐降低，这从动力学上表明He被Nb 捕陷是可行的. 因此，Nb的存在将有利于W中He的聚集成泡.

关键词:

铌 /
氦 /
钨 /
第一性原理方法

Abstract

We investigate the effects of niobium (Nb) on helium (He) dissolution and diffusion behaviors in tungsten (W) using a first-principles method. The results show that Nb can effectively reduce the solution energy of He in the bulk W, which is because of the charge density redistribution. This leads to a strong attraction between He and Nb in W, and thus Nb can serve as a He trapping centre in W. The trapping energy of He is 0.37 eV at the most stable site surrounding Nb atom. It is demonstrated that the diffusion barrier of He towards Nb will decrease with the decreasing of He-Nb distance. This suggests that the kinetic process in which He is trapped by Nb is feasible. Therefore, the presence of Nb will facilitate the nucleating and blistering of He in W.

Keywords:

作者及机构信息

1.
北京航空航天大学物理科学与核能工程学院, 北京 100191

基金项目: 科技部国际热核聚变实验堆（ITER）计划专项（批准号：2011GB108008, 2013GB109002）和高等学校博士学科点专项科研基金（批准号：20111102110038）资助的课题.

Authors and contacts

1.
School of Physics and Nuclear Engineering, Beijing University of Aeronautics and Astronautics, Beijing 100191, China

Funds: Project supported by the International Thermonuclear Experimental Reactor Program of the Ministry of Science and Technology of China (Grant Nos. 2011GB108008, 2013GB109002) and the Specialized Research Fund for the Doctoral Program of Higher Education of China (Grant No. 20111102110038).

参考文献

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[13]	Kresse G, Hafner J 1993 Phys. Rev. B 48 115
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[15]	Hohenberg P, Kohn W 1964 Phys. Rev. B 136 864
[16]	Kohn W, Sham L 1965 Phys. Rev. A 140 1133
[17]	Perdew J P, Wang Y 1992 Phys. Rev. B 45 244
[18]	Blochl P E 1994 Phys. Rev. B 50 17953
[19]	Monkhorst H J, Pack J D 1976 Phys. Rev. B 13 5188
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[21]	Bader R W F 1990 Atoms in Molecules: A Quantum Theory, International Series of Monographs on Chemistry (Oxford: Oxford University Press)
[22]	Henkelman G, Arnaldsson A, Jonsson H 2006 Comput. Mater. Sci. 36 354
[23]	Sanville E, Kenny S D, Smith R, Henkelman G 2007 J. Comput. Chem. 28 899
[24]	Sheppard D, Xiao P H, Chemelewski W, Johnson D D, Henkelman G 2012 J. Chem. Phys. 136 074103
[25]	Zhou H B, Liu Y L, Jin S, Zhang Y, Luo G N, Lu G H 2010 Nucl. Fusion 50 115010

施引文献

[1]	Frost B R T 1999 Nuclear Material (Vol. 10A) (Beijing: Science Press) (in Chinese) [弗罗斯特 B R T 1999 核材料 (第10A卷) (北京: 科学出版社)]
[2]	Zhou Z J, Zhong Z H, Shen W P, Ge C C 2005 Mater. Rev. 19 5 (in Chinese) [周张健, 钟志宏, 沈卫平, 葛昌纯 2005 材料导报 19 5
[3]	Dux R, Neu R, Maggi C F, Peeters A G, Putterich T, Pereverzev G, Muck A, Ryter F, Stober J, Zaniol B, ASDEX Upgrade team 2004 20th IAEA Fusion Energy Conference Vilamoura, Portugal November 1-6, 2004 p6
[4]	Zou X Q, Xue J M, Wang Y G 2010 Chin. Phys. B 19 036102
[5]	Liu S, Zheng H, Zhao Y, Xiong L Y, Wang L B, Yang X 2003 Acta Phys. Sin. 52 756 (in Chinese) [刘实, 郑华, 赵越, 熊良钺, 王隆保, 杨勋 2003 52 756]
[6]	Liu Y L, Jin S, Zhang Y 2012 Chin. Phys. B 21 016105
[7]	Nishijima D, Ye M Y, Ohno N, Takamura S 2004 J. Nucl. Mater. 329-333 1029
[8]	Becquart C S, Domain C 2007 Nucl. Instrum. Methods Phys. Res. Sect. B 255 23
[9]	Becquart C S, Domain C 2006 Phys. Rev. Lett. 97 196402
[10]	Seletskaia T, Osetsky Y, Stoller R E, Stocks G M 2008 Phys. Rev. B 78 134103
[11]	Rieth M, Dudarev S L, Gonzalez de Vicente S M, Aktaa J, Ahlgren J, Antusch S, Armstrong D E J, Balden M, Baluc N, Barthe M F, Basuki W W, Battabyal M, Becquart C S, Blagoeva D, Boldyryeva H, Brinkmann J, Celino M, Ciupinski L, Correiam J B, De Backer A, Domain C, Gaganidze E, Garcia-Rosales C, Gibson J, Gilbert M R, Giusepponi S, Gludovatz B, Greuner H, Heinola K, Hoschen T, Hoffmann A, Holstein N, Koch F, Krauss W, Li H, Lindig S, Linke J, Linsmeier C, Lopez-Ruiz P, Maier H, Matejicek J, Mishra T P, Muhammed M, Munoz A, Muzyk M, Nordlund K, Nguyen-Manh D, Opschoor J, Ordas N, Palacios T, Pintsuk G, Pippan R, Reiser J, Riesch J, Roberts S G, Romaner L, Rosinski M, Sanchez M, Schulmeyer W, Traxler H, Urena A, van der Laan J G, Veleva L, Wahlberg S, Walter M, Weber T, Weitkamp T, Wurster S, Yar M A, You J H, Zivelonghi A 2013 J. Nucl. Mater. 432 482
[12]	Becquart C S, Domain C 2012 Curr. Opin. Solid State Mater. Sci. 16 115
[13]	Kresse G, Hafner J 1993 Phys. Rev. B 48 115
[14]	Kresse G, Furthmuller J 1996 Phys. Rev. B 54 169
[15]	Hohenberg P, Kohn W 1964 Phys. Rev. B 136 864
[16]	Kohn W, Sham L 1965 Phys. Rev. A 140 1133
[17]	Perdew J P, Wang Y 1992 Phys. Rev. B 45 244
[18]	Blochl P E 1994 Phys. Rev. B 50 17953
[19]	Monkhorst H J, Pack J D 1976 Phys. Rev. B 13 5188
[20]	Kittel C 1996 Introduction to Solid State Physics (New York: John Wiley & Sons, Inc)
[21]	Bader R W F 1990 Atoms in Molecules: A Quantum Theory, International Series of Monographs on Chemistry (Oxford: Oxford University Press)
[22]	Henkelman G, Arnaldsson A, Jonsson H 2006 Comput. Mater. Sci. 36 354
[23]	Sanville E, Kenny S D, Smith R, Henkelman G 2007 J. Comput. Chem. 28 899
[24]	Sheppard D, Xiao P H, Chemelewski W, Johnson D D, Henkelman G 2012 J. Chem. Phys. 136 074103
[25]	Zhou H B, Liu Y L, Jin S, Zhang Y, Luo G N, Lu G H 2010 Nucl. Fusion 50 115010

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