First-principles calculations of the diffusion behaviors of C, N and O atoms in V metal

Yang Biao; Wang Li-Ge; Yi Yong; Wang En-Ze; Peng Li-Xia

doi:10.7498/aps.64.026602

Abstract

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.

Keywords:

Authors and contacts

1.
School of Materials Science and Engineering, Southwest University of Science and Technology, Mianyang 621010, China;
2.
State Key Laboratory Cultivation Base for Nonmetal Composites and Functional Materials, Mianyang 621010, China;
3.
Science and Technology on Surface Physics and Chemistry Laboratory, CAEP, P. O. Box 718-35, Mianyang 621907, China
Funds: Project supported by the National Defense Basic Scientific Research Program of China (Grant No. B1520133006) and the Foundation of State Key Laboratory Cultivation Base for Nonmetal Composites and Functional Materials, China (Grant No. 14zxfk04).

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Cited By

[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 物理学报 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 物理学报 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 物理学报 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 物理学报 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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Vol. 64, Issue 2 - 2015-01-20

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