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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.
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Keywords:
- niobium /
- helium /
- tungsten /
- first-principles method
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[4] Zou X Q, Xue J M, Wang Y G 2010 Chin. Phys. B 19 036102
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[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
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[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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[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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