铌对钨中氦行为影响的第一性原理研究

王欣欣; 张颖; 周洪波; 王金龙

doi:10.7498/aps.63.046103

摘要

采用第一性原理计算方法系统研究了合金化元素铌（Nb）对钨（W）中氦（He）溶解和扩散行为的影响. 研究发现，Nb的存在显著降低了He在W中的溶解能，Nb可以作为W中He捕陷中心，在最稳定位置处Nb 对He的捕陷能达到0.37 eV. 通过电荷分析发现，这主要是因为Nb的存在引起了W中电荷密度的重新分布. 而He在W中的扩散能垒将随着He–Nb间距离的缩小逐渐降低，这从动力学上表明He被Nb 捕陷是可行的. 因此，Nb的存在将有利于W中He的聚集成泡.

关键词:

铌 /
氦 /
钨 /
第一性原理方法

Abstract

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.

Keywords:

作者及机构信息

1.
北京航空航天大学物理科学与核能工程学院, 北京 100191

基金项目: 科技部国际热核聚变实验堆（ITER）计划专项（批准号：2011GB108008, 2013GB109002）和高等学校博士学科点专项科研基金（批准号：20111102110038）资助的课题.

Authors and contacts

1.
School of Physics and Nuclear Engineering, Beijing University of Aeronautics and Astronautics, Beijing 100191, China

Funds: Project supported by the International Thermonuclear Experimental Reactor Program of the Ministry of Science and Technology of China (Grant Nos. 2011GB108008, 2013GB109002) and the Specialized Research Fund for the Doctoral Program of Higher Education of China (Grant No. 20111102110038).

参考文献

[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

施引文献

[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

[1]	祁超, 马玉田, 齐艳飞, 肖善曲, 王波. 微观组织对叠片结构钨基面向等离子体材料的热疲劳效应的影响. , 2024, 73(11): 112801. doi: 10.7498/aps.73.20240007
[2]	徐驰, 万发荣. 聚变材料钨辐照后退火形成的位错环特性及inside-outside衬度分析. , 2023, 72(5): 056801. doi: 10.7498/aps.72.20222124
[3]	张国帅, 尹超, 王兆繁, 陈泽, 毛世峰, 叶民友. 中子辐照诱导钨再结晶的模拟研究. , 2023, 72(16): 162801. doi: 10.7498/aps.72.20230531
[4]	秦梦飞, 王英敏, 张红玉, 孙继忠. 〈100〉间隙型位错环在纯钨及含氦杂质钨(010)表面下运动行为的分子动力学模拟. , 2023, 72(24): 245204. doi: 10.7498/aps.72.20230651
[5]	彭军辉, TikhonovEvgenii. 三元Hf-C-N体系的空位有序结构及其力学性质和电子性质的第一性原理研究. , 2021, 70(21): 216101. doi: 10.7498/aps.70.20210244
[6]	黄文军, 乔珺威, 陈顺华, 王雪姣, 吴玉程. 含钨难熔高熵合金的制备、结构与性能. , 2021, 70(10): 106201. doi: 10.7498/aps.70.20201986
[7]	李君, 刘立胜, 徐爽, 张金咏. 单轴压缩下Ti₃B₄的力学、电学性能及变形机制的第一性原理研究. , 2020, 69(4): 043102. doi: 10.7498/aps.69.20191194
[8]	周良付, 张婧, 何文豪, 王栋, 苏雪, 杨冬燕, 李玉红. 氦泡在bcc钨中晶界处成核长大的分子动力学模拟. , 2020, 69(4): 046103. doi: 10.7498/aps.69.20191069
[9]	马玉田, 刘俊标, 韩立, 田利丰, 王学聪, 孟祥敏, 肖善曲, 王波. 氦离子显微镜对钨中氦行为的实验研究. , 2019, 68(4): 040702. doi: 10.7498/aps.68.20181864
[10]	郭洪燕, 夏敏, 燕青芝, 郭立平, 陈济红, 葛昌纯. 中能高浓度氦离子注入对钨微观结构的影响. , 2016, 65(7): 077803. doi: 10.7498/aps.65.077803
[11]	张宝玲, 宋小勇, 侯氢, 汪俊. 高密度氦相变的分子动力学研究. , 2015, 64(1): 016202. doi: 10.7498/aps.64.016202
[12]	张其黎, 张弓木, 赵艳红, 刘海风. 氘、氦及其混合物状态方程第一原理研究. , 2015, 64(9): 094702. doi: 10.7498/aps.64.094702
[13]	黄艳, 孙继忠, 桑超峰, 丁芳, 王德真. 边界局域模对EAST钨偏滤器靶板腐蚀程度的数值模拟研究. , 2014, 63(3): 035204. doi: 10.7498/aps.63.035204
[14]	郭龙婷, 孙继忠, 黄艳, 刘升光, 王德真. 低能氢粒子沿不同角度轰击钨(001)表面的反射概率及入射深度分布的分子动力学研究. , 2013, 62(22): 227901. doi: 10.7498/aps.62.227901
[15]	姜少宁, 万发荣, 龙毅, 刘传歆, 詹倩, 大貫惣明. 氦、氘对纯铁辐照缺陷的影响. , 2013, 62(16): 166801. doi: 10.7498/aps.62.166801
[16]	金硕, 孙璐. 带有碳杂质的钨中氢稳定性的第一性原理研究. , 2012, 61(4): 046104. doi: 10.7498/aps.61.046104
[17]	陈敏. 分子动力学方法研究金属Ti中He小团簇的迁移. , 2011, 60(12): 126602. doi: 10.7498/aps.60.126602
[18]	原鹏飞, 祝文军, 徐济安, 刘绍军, 经福谦. BeO高压相变和声子谱的第一性原理计算. , 2010, 59(12): 8755-8761. doi: 10.7498/aps.59.8755
[19]	张颖, 陈其峰, 顾云军, 蔡灵仓, 卢铁城. 部分电离稠密氦等离子体物态方程的自洽变分计算. , 2007, 56(3): 1318-1324. doi: 10.7498/aps.56.1318
[20]	郑思孝, 罗顺忠, 刘仲阳, 龙兴贵, 王培禄, 彭述明, 廖小东, 刘　宁. 纳米晶钛膜中氦注入的保持剂量. , 2004, 53(2): 555-560. doi: 10.7498/aps.53.555

计量

文章访问数: 6716
PDF下载量: 472
被引次数: 0

姓名
邮箱
手机号码
标题
留言内容
验证码

搜索

留言板