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Stability of hydrogen (H) in tungsten (W) with carbon (C) impurity is investigated by using the first-principles method. In intrinsic W, C exhibits a week attractive interaction with H at a distance of ～2.5Å, and it is the most stable site of H in the bulk W with C. In the presence of the monovacancy in W, H prefers to bind onto an isosurface of the same charge density of 0.10 Å-3, due to the existence of C. Our research finds that the monovacancy in W can contain only ten H atoms and H molecule cannot be formed in comparison with the result without C, suggesting a strong effect of C on H stability in W. When two C atoms exit in the vacancy, the charge density of the isosurface that H binds onto is 0.13 Å-3.
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Keywords:
- hydrogen (H) /
- carbon (C) /
- tungsten(W) /
- first-principles method
[1] Kaufmann M, Neu R 2007 Fus. Eng. Des. 82 521
[2] Pamela J, Matthews G F, Philpps V, Kamendje R 2007 J. Nucl. Mater. 363-365 1
[3] Doerner R P 2007 J. Nucl. Mater. 363-365 32
[4] Luo G N, Shu W M, Nishi M 2005 J. Nucl. Mater. 347 111
[5] Shu W M, Wakai E, Yamanishi T 2007 Nucl. Fusion 47 201
[6] Jiang D E, Carter E A 2003 Phys. Rev. B 67 214103
[7] Fukai Y, Okuma N 1994 Phys. Rev. Lett. 73 1640
[8] Lu G, Kaxiras E 2002 Phys. Rev. Lett. 89 105501
[9] Rouquette J, Dolejs D, Kantor I Y, McCammon C A, Frost D J, Prakapenka V B, Dubrovinsky L S 2008 Appl. Phys. Lett. 92 121912
[10] Domain C, Becquart C S, Foct J 2004 Phys. Rev. B 69 144112
[11] Vehanen A, Hautojarvi P, Johansson J, Ylikauppila J, Moser P 1982 Phys. Rev. B 25 762
[12] Tapasa k, Barashev A V, Bacon D J, Osetsky Y N 2007 Acta Materialia 55 1
[13] Liu Y L, Zhang Y, Zhou H B, Liu F, Luo G N, Lu G H 2009 Phys. Rev. B 79 172103
[14] Hautojarvi P, Johansson J, Vehanen A, Ylikauppila J, Moser P 1980 Phys. Rev. Lett. 44 1326
[15] Follstaedt DM, Knapp J A, Pope L E, Yost F G, Picraux S T, 1984 Appl. Phys. Lett. 45 529
[16] Santaniello A, Moller W, Roth J 1989 J. Appl. Phys. 65 3400
[17] Omuro K, Miura H 1994 Appl. Phys. Lett. 64 2961
[18] Oya Y, Inagaki Y 2009 J. Nucl. Mater. 622 390
[19] Causey R, Wilson K, Venhaus T, Wampler W R 1999 J. Nucl. Mater. 266-269 467
[20] Duan C, Liu Y L, Zhou H B, Zhang Y, Jin S, Lu G H 2010 J. Nucl. Mater. 404 119
[21] Zhang Y, Lu G H, Deng S H, Wang T M 2006 Acta Phys.Sin. 55 2901 (in Chinese) [张颖, 吕广宏, 邓胜华, 王天民 2006 物理学报 55 2901]
[22] Lu G H, Deng S H, Wang T M 2004 Phys. Rev. B 69 134106
[23] Zhang Y, Lu G H, Deng S 2007 Phys. Rev. B 75 174101
[24] Kresse G, Hafner J 1993 Phys. Rev. B 47 558
[25] Kresse G, Furthmüller J 1996 Phys. Rev. B 54 11169
[26] Hohenberg G P, Kohn W 1964 Phys. Rev. B 136 864
[27] Kohn W, Sham L J 1965 Phys. Rev. A 140 1133
[28] Perdew J P, Wang Y 1992 Phys. Rev. B 45 13244
[29] Blochl P E 1994 Phys. Rev. B 50 17953
[30] Monkhorst H J, Pack J D 1976 Phys. Rev. B 13 5188
[31] Kittel C 1996 Introduction to Solid State Physics, 7th ed. (Wiley, New York, 1996)
[32] Liu Y L, Zhou H B, Zhang Y, Jin S, Lu G H 2010 J. Phys. Condens Mat. 22 445504
[33] Zhou H B, Liu Y L, Jin S, Zhang Y, Luo G N, Lu G H, 2010 Nucl. Fus. 50 025016
[34] Heinola K, Ahlgren T, Norlund K, Keinonen J 2010 Phys. Rev. B 82 094102
[35] Jiang B, Wan F R, Geng W T 2010 Phys. Rev. B 81 134112
[36] Melissas V S, Truhlar D G 1993 J. Chem. Phys. 99 3542
[37] Toth L E 1971 Transition Metal Carbides and Nitrides (Academic new York, 1971)
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[1] Kaufmann M, Neu R 2007 Fus. Eng. Des. 82 521
[2] Pamela J, Matthews G F, Philpps V, Kamendje R 2007 J. Nucl. Mater. 363-365 1
[3] Doerner R P 2007 J. Nucl. Mater. 363-365 32
[4] Luo G N, Shu W M, Nishi M 2005 J. Nucl. Mater. 347 111
[5] Shu W M, Wakai E, Yamanishi T 2007 Nucl. Fusion 47 201
[6] Jiang D E, Carter E A 2003 Phys. Rev. B 67 214103
[7] Fukai Y, Okuma N 1994 Phys. Rev. Lett. 73 1640
[8] Lu G, Kaxiras E 2002 Phys. Rev. Lett. 89 105501
[9] Rouquette J, Dolejs D, Kantor I Y, McCammon C A, Frost D J, Prakapenka V B, Dubrovinsky L S 2008 Appl. Phys. Lett. 92 121912
[10] Domain C, Becquart C S, Foct J 2004 Phys. Rev. B 69 144112
[11] Vehanen A, Hautojarvi P, Johansson J, Ylikauppila J, Moser P 1982 Phys. Rev. B 25 762
[12] Tapasa k, Barashev A V, Bacon D J, Osetsky Y N 2007 Acta Materialia 55 1
[13] Liu Y L, Zhang Y, Zhou H B, Liu F, Luo G N, Lu G H 2009 Phys. Rev. B 79 172103
[14] Hautojarvi P, Johansson J, Vehanen A, Ylikauppila J, Moser P 1980 Phys. Rev. Lett. 44 1326
[15] Follstaedt DM, Knapp J A, Pope L E, Yost F G, Picraux S T, 1984 Appl. Phys. Lett. 45 529
[16] Santaniello A, Moller W, Roth J 1989 J. Appl. Phys. 65 3400
[17] Omuro K, Miura H 1994 Appl. Phys. Lett. 64 2961
[18] Oya Y, Inagaki Y 2009 J. Nucl. Mater. 622 390
[19] Causey R, Wilson K, Venhaus T, Wampler W R 1999 J. Nucl. Mater. 266-269 467
[20] Duan C, Liu Y L, Zhou H B, Zhang Y, Jin S, Lu G H 2010 J. Nucl. Mater. 404 119
[21] Zhang Y, Lu G H, Deng S H, Wang T M 2006 Acta Phys.Sin. 55 2901 (in Chinese) [张颖, 吕广宏, 邓胜华, 王天民 2006 物理学报 55 2901]
[22] Lu G H, Deng S H, Wang T M 2004 Phys. Rev. B 69 134106
[23] Zhang Y, Lu G H, Deng S 2007 Phys. Rev. B 75 174101
[24] Kresse G, Hafner J 1993 Phys. Rev. B 47 558
[25] Kresse G, Furthmüller J 1996 Phys. Rev. B 54 11169
[26] Hohenberg G P, Kohn W 1964 Phys. Rev. B 136 864
[27] Kohn W, Sham L J 1965 Phys. Rev. A 140 1133
[28] Perdew J P, Wang Y 1992 Phys. Rev. B 45 13244
[29] Blochl P E 1994 Phys. Rev. B 50 17953
[30] Monkhorst H J, Pack J D 1976 Phys. Rev. B 13 5188
[31] Kittel C 1996 Introduction to Solid State Physics, 7th ed. (Wiley, New York, 1996)
[32] Liu Y L, Zhou H B, Zhang Y, Jin S, Lu G H 2010 J. Phys. Condens Mat. 22 445504
[33] Zhou H B, Liu Y L, Jin S, Zhang Y, Luo G N, Lu G H, 2010 Nucl. Fus. 50 025016
[34] Heinola K, Ahlgren T, Norlund K, Keinonen J 2010 Phys. Rev. B 82 094102
[35] Jiang B, Wan F R, Geng W T 2010 Phys. Rev. B 81 134112
[36] Melissas V S, Truhlar D G 1993 J. Chem. Phys. 99 3542
[37] Toth L E 1971 Transition Metal Carbides and Nitrides (Academic new York, 1971)
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