C, N, O原子在金属V中扩散行为的第一性原理计算

杨彪; 王丽阁; 易勇; 王恩泽; 彭丽霞

doi:10.7498/aps.64.026602

摘要

基于密度泛函理论, 采用第一性原理计算方法研究了C, N, O原子在金属V中的扩散行为. 首先, 讨论了C, N, O原子在V体心立方晶格中的间隙占位情况, 分析了其在间隙位置与V晶格的相互作用, 并探究了这种相互作用对金属V电子结构的影响. 研究结果表明: C, N, O原子在V的八面体间隙位置更为稳定, 并且C, N, O原子的2p电子与V的3d电子之间有比较强的成键作用; C, N, O原子的扩散势垒分别为0.89, 1.26, 0.98 eV, 并得出了其扩散系数表达式; 最后, 通过阿仑尼乌斯关系图对比了三者在V中扩散系数的大小, 并计算出体系温度在500–1100 K之间时其在V中的扩散系数, 计算结果与实验值基本符合.

关键词:

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:

作者及机构信息

1.
西南科技大学材料科学与工程学院, 绵阳 621010;

2.
四川省非金属复合与功能材料重点实验室-省部共建国家重点实验室培育基地, 绵阳 621010;

3.
表面物理与化学重点实验室, 绵阳 621907

基金项目: 国防基础科研项目(批准号: B1520133006)和四川省非金属复合与功能材料重点实验室-省部共建国家重点实验室培育基地开放基金(批准号: 14zxfk04)资助的课题.

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).

参考文献

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[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
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[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

施引文献

[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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