B2-NiAl纳米薄膜厚度对其弹性性能影响的模拟研究

阳喜元; 张晋平; 吴玉蓉; 刘福生

doi:10.7498/aps.64.016803

摘要

本文应用分子动力学(MD)技术和改进分析型嵌入原子模型(MAEAM)研究B2-NiAl纳米薄膜有关弹性性能的尺寸效应和表面效应. 首先计算块体B2-NiAl合金的弹性性能和该类薄膜的厚度尺寸对其表面能的影响, 发现块体B2-NiAl薄膜的弹性性能与已有的实验和理论计算结果接近, 而薄膜表面能仅与表面原子组分有关, 基本不受其厚度尺寸的影响. 在此基础上, 重点研究了纳米薄膜的弹性性能随其厚度尺寸变化关系, 发现所有纳米薄膜弹性性能都随其尺寸增加而呈指数变化, 并受表面原子组分调控. 并进一步分析尺寸影响纳米薄膜弹性性能的内在机理, 发现纳米薄膜的晶面间距偏离和表面是影响其弹性性能随尺寸变化的主要因素, 并与以前实验和理论研究结果相符合.

关键词:

Abstract

In this paper the molecular dynamics (MD) technique and the modified analytic embedded atom method (MAEAM) are applied to study the influence of size and surface condition of the nanofilm on the elastic properties of B2-NiAl, The elastic properties of the bulk NiAl alloy and the size dependence of the surface energy of nanofilms are first calculated. It is found that the calculated results of the elastic properties are consistent with those from experiments and theories; and the surface energy, which is barely influenced by the thickness, is controlled by the surface atomic composition. On this basis, our investigations are mainly focused on the relationship between the elastic properties of nanofilms and their thickness. The obtained results indicate that the elastic properties of the nanofilm may change exponentially with the increasing thickness, which can also be regulated by the surface atomic composition. Furthermore, the inherent mechanism of the thicknes and surface that affects this relationship is analyzed in detail, showing that the surface atomic composition and the deviation of interplanar spacing in nanofims are two major factors for determining the thickness dependence of the elastic properties. These are in good agreement with the previous theoretical and experimental studies.

Keywords:

作者及机构信息

1.
岭南师范学院物理科学与技术学院, 湛江 524048;

2.
湖南文理学院物理与电子科学学院, 常德 415000;

3.
厦门理工学院材料科学与工程系, 厦门 361024;

4.
湖南工业大学材料与冶金工程学院, 株洲 412007

基金项目: 国家自然科学基金(批准号: 51201063)和湖南文理学院科研项目(批准号: 13ZD11, 13YB31)资助的课题.

Authors and contacts

1.
Physics Science and Technology School, Nanling Normal University, Zhanjiang 524048, China;

2.
College of Physics and Electronics, Hunan University of Arts and Science, Changde 415000, China;

3.
Department of Materials Science and Engineering, Xiamen University of Technology, Xiamen 361024, China;

4.
College of Metallurgical Engineering, Hunan University of Technology, Zhuzhou 412007, China

Funds: Project supported by the National Natural Science Foundation of China (Grant No. 51201063), and the Scientific Research foundation of Hunan University of Arts and Science, China (Grant Nos. 13ZD11, 13YB31).

参考文献

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[2]	Xu Q C, Ven A V 2011 Acta Mater. 59 1095
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[4]	Xu G H, Zhang K F, Huang Z Q 2012 Adv. Powder Technol. 23 366
[5]	Sierra S, Vázquez A J 2006 Intermetallics 14 848
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[7]	Gleeson B 2006 J. Propul. Power 22 375
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[9]	Liu C T, Stringer J, Mundy J N 1997 Intermetallics 5 579
[10]	Fertig R S, Baker S P 2009 Prog. Mater. Sci. 54 874
[11]	Ren X P, Zhou B, Li L T, Wang C L 2013 Chin. Phys. B 22 016801
[12]	Wang Y, Song Z X, Xu K W 2007 Acta Phys. Sin. 56 7248 (in Chinese) [汪渊, 宋忠孝, 徐可为 2007 56 7248]
[13]	Tang Y Z, Zheng Z J, Xia M F, Bai Y L 2009 Acta Mech. Solid. Sin. 22 605
[14]	Dolgusheva E B, Trubitsin V Yu 2014 Comput. Mater. Sci. 84 23
[15]	Wu Y R 2007 Ph. D. Dissertation (Changsha: Hunan University) (in Chinese) p16-20 [吴玉蓉2007博士学位论文(长沙: 湖南大学)第16–20页]
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[18]	Nosé S 1984 J. Chem. Phys. 81 511
[19]	Hoover W G 1985 Phys. Rev. A 31 1695
[20]	Chen G, Liao L J, Hao W 2007 The Basis of Crystal Physics (The 2nd Edition) (Beijing: Science Press) p153-164 [陈纲, 廖理几, 郝伟2007晶体物理学基础(第二版) (北京: 科学出版社), 第153–164页]
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[22]	Çağin T, Ray J R 1988 Phys. Rev. B 37 699
[23]	Rusovic N, Warlimont H 1977 Phys. Stat. Solid. A 44 609
[24]	Davenprot T, Zhou T, Trivisonc 1999 Phys. Rev. B 59 3421
[25]	Lu Y L, Hou Y H, Chen Z, Mu H 2013 Sci. Chin.: Phys. Mech. Astrom. 43 152 (in Chinese) [卢艳丽, 侯华欣, 陈铮, 牧虹2013中国科学: 物理力学天文学 43 152]
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[27]	Zhang J H, Wu S Q, Wen Y H, Zhu Z Z 2010 J. At. Mol. Sci. 1 253
[28]	Wang S Q, Ye H Q 2003 J. Phys.: Conden. Matt. 15 5307
[29]	Chen Q Y, Tan S Y, Lai X C, Chen J 2012 Chin. Phys. B 21 087801
[30]	Garruchet S, Politana O, Salazar J M, Montesin T 2005 Surf. Sci. 586 15
[31]	Zhang J M, Ma F, Xu K W 2004 Chin. Phys. 13 1082
[32]	Wang B, Zhang J M, Lu Y D, Gan X Y, Yin B X, Xu K W 2011 Acta Phys. Sin. 60 016601 (in Chinese) [王博, 张建民, 路严冬, 甘秀英, 殷保祥, 徐可为 2011 60 016601]
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[34]	Kuznetsov V M K, Kadtrov R I, Rudenskii G E 1998 J. Mater. Sci. Technol. 14 320
[35]	Yan X L, Wang J Y 2013 Thin Solid Films 529 483
[36]	Ronald E M, Vijay B S 2000 Nanotechnology 11 139
[37]	Chen K Y, Zhao L R, John R, John S T 2003 J. Phys. D: Appl. Phys. 36 2725
[38]	Jhi S H, Ihm J, Louie G S, Marvin L C 1999 Nature 399 132
[39]	Hsieh C L, Tuan W H, Wu T T 2004 J. Eur. Ceramic Soc. 24 3789
[40]	Zheng H, Shen L, Bai B, Sun B 2012 Acta Phys. Sin. 61 016104 (in Chinese) [郑晖, 申亮, 白彬, 孙博 2012 61 016104]
[41]	Yang XY, Hu W Y 2014 J. Appl. Phys. 115 153507
[42]	Meng D Y, Lin P, Yan X S, Qi X, Yang L 2012 J. Phys. Chem. Solid. 73 881
[43]	Sun X L, Hong R J, Qi H J, Fan X Z, Shao J D 2006 Acta. Phys. Sin. 55 4923 (in Chinese) [孙喜莲, 洪瑞金, 齐红基, 范正修, 邵建达 2006 55 4923]
[44]	Li R, Zhong Y H, Huang C, Tao X M, Ouyang Y F 2013 Physica B 422 51

施引文献

[1]	Darolia R, Lahrman D, Field R 1992 Script. Metall. Mater. 26 1007
[2]	Xu Q C, Ven A V 2011 Acta Mater. 59 1095
[3]	Su J X, Lu P C, Wang Z P 2013 Transactions of the China Welding Institution 34 65 (in Chinese) [苏景新, 路鹏程, 王志平 2013 焊接学报 34 65]
[4]	Xu G H, Zhang K F, Huang Z Q 2012 Adv. Powder Technol. 23 366
[5]	Sierra S, Vázquez A J 2006 Intermetallics 14 848
[6]	Sierra S, Vázquez A J 2006 Surf. Coat. Tech. 200 4383
[7]	Gleeson B 2006 J. Propul. Power 22 375
[8]	Ou T P, Cao G H 2012 The Chinese Journal of Nonferrous Metals 22 1725 (in Chinese) [欧桃平, 操光辉 2012 中国有色金属学报 22 1725]
[9]	Liu C T, Stringer J, Mundy J N 1997 Intermetallics 5 579
[10]	Fertig R S, Baker S P 2009 Prog. Mater. Sci. 54 874
[11]	Ren X P, Zhou B, Li L T, Wang C L 2013 Chin. Phys. B 22 016801
[12]	Wang Y, Song Z X, Xu K W 2007 Acta Phys. Sin. 56 7248 (in Chinese) [汪渊, 宋忠孝, 徐可为 2007 56 7248]
[13]	Tang Y Z, Zheng Z J, Xia M F, Bai Y L 2009 Acta Mech. Solid. Sin. 22 605
[14]	Dolgusheva E B, Trubitsin V Yu 2014 Comput. Mater. Sci. 84 23
[15]	Wu Y R 2007 Ph. D. Dissertation (Changsha: Hunan University) (in Chinese) p16-20 [吴玉蓉2007博士学位论文(长沙: 湖南大学)第16–20页]
[16]	Yang X Y, Hu W Y, Zhang X M 2013 Appl. Surf. Sci. 264 563
[17]	Parrinello M, Rahman A 1981 J. Appl. Phys. 52 7182
[18]	Nosé S 1984 J. Chem. Phys. 81 511
[19]	Hoover W G 1985 Phys. Rev. A 31 1695
[20]	Chen G, Liao L J, Hao W 2007 The Basis of Crystal Physics (The 2nd Edition) (Beijing: Science Press) p153-164 [陈纲, 廖理几, 郝伟2007晶体物理学基础(第二版) (北京: 科学出版社), 第153–164页]
[21]	Çağin T, Ray J R 1988 Phys. Rev. B 38 7940
[22]	Çağin T, Ray J R 1988 Phys. Rev. B 37 699
[23]	Rusovic N, Warlimont H 1977 Phys. Stat. Solid. A 44 609
[24]	Davenprot T, Zhou T, Trivisonc 1999 Phys. Rev. B 59 3421
[25]	Lu Y L, Hou Y H, Chen Z, Mu H 2013 Sci. Chin.: Phys. Mech. Astrom. 43 152 (in Chinese) [卢艳丽, 侯华欣, 陈铮, 牧虹2013中国科学: 物理力学天文学 43 152]
[26]	Hu Y J, Peng P, Li G F, Zhou D W, Han S C 2006 The Chinese Journal of Nonferrous Metals 16 47 (in Chinese) [胡艳军, 彭平, 李贵发, 周惦武, 韩绍昌2006中国有色金属学报 16 47]
[27]	Zhang J H, Wu S Q, Wen Y H, Zhu Z Z 2010 J. At. Mol. Sci. 1 253
[28]	Wang S Q, Ye H Q 2003 J. Phys.: Conden. Matt. 15 5307
[29]	Chen Q Y, Tan S Y, Lai X C, Chen J 2012 Chin. Phys. B 21 087801
[30]	Garruchet S, Politana O, Salazar J M, Montesin T 2005 Surf. Sci. 586 15
[31]	Zhang J M, Ma F, Xu K W 2004 Chin. Phys. 13 1082
[32]	Wang B, Zhang J M, Lu Y D, Gan X Y, Yin B X, Xu K W 2011 Acta Phys. Sin. 60 016601 (in Chinese) [王博, 张建民, 路严冬, 甘秀英, 殷保祥, 徐可为 2011 60 016601]
[33]	Sha X W, Zhang X M, Chen K Y, Li Y Y 1996 Acta Metel. Sin. 32 1184 (in Chinese) [沙宪伟, 张修睦, 陈魁英, 李依依 1996 金属学报 32 1184]
[34]	Kuznetsov V M K, Kadtrov R I, Rudenskii G E 1998 J. Mater. Sci. Technol. 14 320
[35]	Yan X L, Wang J Y 2013 Thin Solid Films 529 483
[36]	Ronald E M, Vijay B S 2000 Nanotechnology 11 139
[37]	Chen K Y, Zhao L R, John R, John S T 2003 J. Phys. D: Appl. Phys. 36 2725
[38]	Jhi S H, Ihm J, Louie G S, Marvin L C 1999 Nature 399 132
[39]	Hsieh C L, Tuan W H, Wu T T 2004 J. Eur. Ceramic Soc. 24 3789
[40]	Zheng H, Shen L, Bai B, Sun B 2012 Acta Phys. Sin. 61 016104 (in Chinese) [郑晖, 申亮, 白彬, 孙博 2012 61 016104]
[41]	Yang XY, Hu W Y 2014 J. Appl. Phys. 115 153507
[42]	Meng D Y, Lin P, Yan X S, Qi X, Yang L 2012 J. Phys. Chem. Solid. 73 881
[43]	Sun X L, Hong R J, Qi H J, Fan X Z, Shao J D 2006 Acta. Phys. Sin. 55 4923 (in Chinese) [孙喜莲, 洪瑞金, 齐红基, 范正修, 邵建达 2006 55 4923]
[44]	Li R, Zhong Y H, Huang C, Tao X M, Ouyang Y F 2013 Physica B 422 51

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