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Based on the density functional theory, the diffusion behaviors of C, N and O atoms in V metal are studied by using the first-principles calculation method. Firstly, the site occupations of C, N and O atoms in the interstitials of the bcc V lattice are discussed. The interactions of interstitial C, N and O atoms with V lattice are analyzed, and the influence of the electronic structure on the interaction is explored. The study results show that C, N and O atoms are more stable in octahedral interstice of V metal, and a relatively strong bonding interaction is formed between their 2p-electron and the 3d-electron of V metal. The diffusion barriers of C, N and O atoms are 0.89 eV, 1.26 eV and 0.98 eV, respectively. Thus, the expressions of their diffusion coefficients are obtained. Finally, the diffusion coefficients of C, N and O atoms are compared by the Arrhenius plot. Their diffusion coefficients are calculated at 500-1100 K, and the calculation results are consistent with experimental values.
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Keywords:
- V metal /
- first-principles /
- electronic structure /
- diffusion coefficient
[1] Smith D L, Chung H M, Loomis B A 1995 Fusion Eng. Des. 29 399
[2] Kohyama A 2005 Mater. Trans. JIM 46 384
[3] Wang C, Zhang Y M, Zhang Y M 2007 Chin. Phys. B 16 2455
[4] Muroga T, Nagasaka T, Abe K, Chernov V M, Matsui H, Smith D L, Xu Z Y 2002 J. Nucl. Mater. 307–311 547
[5] Yang B, Wang L G, Wang E Z 2014 Mater. Rev. 28 143 (in Chinese) [杨彪, 王丽阁, 王恩泽 2014 材料导报 28 143]
[6] Tyumentsev A N, Korotaev A D, Pinzhin Y P, Ditenberg I A, Litovchenko S V, Shuba Y V, Shevchenko N V, Drobishev V A, Potapenko M M, Chernov V M 2004 J. Nucl. Mater. 329-333 429
[7] Skai K, Satou M, Fujiwara M, Takanashi K, Hasgawaa, Abe K 2004 J. Nucl. Mater. 329–333 457
[8] Huang S K, Zhou D C, Li C A, Li J M, Liu B 2011 Mater. Eng. 3 34 (in Chinese) [黄姝珂, 周丹晨, 李昌安, 李敬民, 刘宝 2011 材料工程 3 34]
[9] Rao J P, Ouyang C Y, Lei M S, Jiang F Y 2012 Acta Phys. Sin. 61 047105 (in Chinese) [饶建平, 欧阳楚英, 雷敏生, 江风益 2012 61 047105]
[10] Liu Y L, Jin S, Zhang Y 2012 Chin. Phys. B 21 016105
[11] Fujiwarn M, Takanashi K, Satou M 2002 J. Nucl. Mater. 307–308 601
[12] Zhang P B, Zhao J J, Qin Y, Wen B 2011 J. Nucl. Mater. 413 90
[13] L B, Linghu R F, Song X S, Wang X L, Yang X D, He D W 2012 Acta Phys. Sin. 61 076802 (in Chinese) [吕兵, 令狐荣锋, 宋晓书, 王晓璐, 杨向东, 贺端威 2012 61 076802]
[14] Hohenberg P, Kohn W 1964 Phys. Rev. B 136 864
[15] Kohn W, Sham L J 1965 Phys. Rev. A 140 1133
[16] Kresse G, Hafner J 1993 Phys. Rev. B 47 558
[17] Kresse G, Furthmller J 1996 Phys. Rev. B 54 11169
[18] Perdew J P, Wang Y 1992 Phys. Rev. B 45 13244
[19] Kresse G, Joubert D 1999 Phys. Rev. B 59 1758
[20] Vanderbilt D 1990 Phys. Rev. B 41 7892
[21] Monkhorst H J, Pack J D 1976 Phys. Rev. B 13 5188
[22] Zhou J J, Chen Y G, Wu C L, Pang L J, Zheng X, Gao T 2009 Acta Phys. Sin. 58 7044 (in Chinese) [周晶晶, 陈云贵, 吴朝玲, 庞立娟, 郑欣, 高涛 2009 58 7044]
[23] Wu Q, Li S S, Ma Y 2012 Chin. Phys. B 21 109102
[24] Zhu J S, Wang B Z 1992 Theoretical Foundation of Metal (Beijing: China Astronautic Publishing House) p32 (in Chinese) [祝菊生, 王炳洲1992金属理论基础(北京: 中国宇航出版社)第32页]
[25] Yang Z J 1966 Acta Phys. Sin. 22 281 (in Chinese) [杨正举 1966 22 281]
[26] Sheppard D, Terrell R, Henkelman G 2008 J. Chem. Phys. 128 134106
[27] Govind N, Petersen M, Fitzgerald G 2003 Comput. Mater. Sci. 28 250
[28] Arrhenius S 1889 Z. Phys. Chem. 4 226
[29] Vineyard G H 1957 J. Phys. Chem. Solids 3 121
[30] Kutner R 1981 Phys. Rev. Lett. A 81 239
[31] Wert C, Zener C 1949 Phys. Rev. B 76 1169
[32] Wert C 1950 Phys. Rev. B 79 601
[33] Shewmon P 1989 Diffusion in Solids (New York: John Wiley & Sons) p84
[34] Boratto F J M, Reed-Hill R E 1977 Scripta Metall. 11 1107
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[1] Smith D L, Chung H M, Loomis B A 1995 Fusion Eng. Des. 29 399
[2] Kohyama A 2005 Mater. Trans. JIM 46 384
[3] Wang C, Zhang Y M, Zhang Y M 2007 Chin. Phys. B 16 2455
[4] Muroga T, Nagasaka T, Abe K, Chernov V M, Matsui H, Smith D L, Xu Z Y 2002 J. Nucl. Mater. 307–311 547
[5] Yang B, Wang L G, Wang E Z 2014 Mater. Rev. 28 143 (in Chinese) [杨彪, 王丽阁, 王恩泽 2014 材料导报 28 143]
[6] Tyumentsev A N, Korotaev A D, Pinzhin Y P, Ditenberg I A, Litovchenko S V, Shuba Y V, Shevchenko N V, Drobishev V A, Potapenko M M, Chernov V M 2004 J. Nucl. Mater. 329-333 429
[7] Skai K, Satou M, Fujiwara M, Takanashi K, Hasgawaa, Abe K 2004 J. Nucl. Mater. 329–333 457
[8] Huang S K, Zhou D C, Li C A, Li J M, Liu B 2011 Mater. Eng. 3 34 (in Chinese) [黄姝珂, 周丹晨, 李昌安, 李敬民, 刘宝 2011 材料工程 3 34]
[9] Rao J P, Ouyang C Y, Lei M S, Jiang F Y 2012 Acta Phys. Sin. 61 047105 (in Chinese) [饶建平, 欧阳楚英, 雷敏生, 江风益 2012 61 047105]
[10] Liu Y L, Jin S, Zhang Y 2012 Chin. Phys. B 21 016105
[11] Fujiwarn M, Takanashi K, Satou M 2002 J. Nucl. Mater. 307–308 601
[12] Zhang P B, Zhao J J, Qin Y, Wen B 2011 J. Nucl. Mater. 413 90
[13] L B, Linghu R F, Song X S, Wang X L, Yang X D, He D W 2012 Acta Phys. Sin. 61 076802 (in Chinese) [吕兵, 令狐荣锋, 宋晓书, 王晓璐, 杨向东, 贺端威 2012 61 076802]
[14] Hohenberg P, Kohn W 1964 Phys. Rev. B 136 864
[15] Kohn W, Sham L J 1965 Phys. Rev. A 140 1133
[16] Kresse G, Hafner J 1993 Phys. Rev. B 47 558
[17] Kresse G, Furthmller J 1996 Phys. Rev. B 54 11169
[18] Perdew J P, Wang Y 1992 Phys. Rev. B 45 13244
[19] Kresse G, Joubert D 1999 Phys. Rev. B 59 1758
[20] Vanderbilt D 1990 Phys. Rev. B 41 7892
[21] Monkhorst H J, Pack J D 1976 Phys. Rev. B 13 5188
[22] Zhou J J, Chen Y G, Wu C L, Pang L J, Zheng X, Gao T 2009 Acta Phys. Sin. 58 7044 (in Chinese) [周晶晶, 陈云贵, 吴朝玲, 庞立娟, 郑欣, 高涛 2009 58 7044]
[23] Wu Q, Li S S, Ma Y 2012 Chin. Phys. B 21 109102
[24] Zhu J S, Wang B Z 1992 Theoretical Foundation of Metal (Beijing: China Astronautic Publishing House) p32 (in Chinese) [祝菊生, 王炳洲1992金属理论基础(北京: 中国宇航出版社)第32页]
[25] Yang Z J 1966 Acta Phys. Sin. 22 281 (in Chinese) [杨正举 1966 22 281]
[26] Sheppard D, Terrell R, Henkelman G 2008 J. Chem. Phys. 128 134106
[27] Govind N, Petersen M, Fitzgerald G 2003 Comput. Mater. Sci. 28 250
[28] Arrhenius S 1889 Z. Phys. Chem. 4 226
[29] Vineyard G H 1957 J. Phys. Chem. Solids 3 121
[30] Kutner R 1981 Phys. Rev. Lett. A 81 239
[31] Wert C, Zener C 1949 Phys. Rev. B 76 1169
[32] Wert C 1950 Phys. Rev. B 79 601
[33] Shewmon P 1989 Diffusion in Solids (New York: John Wiley & Sons) p84
[34] Boratto F J M, Reed-Hill R E 1977 Scripta Metall. 11 1107
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