碳纳米管与氮化硼纳米管内铝纳米线的形成及其复合结构抗压特性的模拟研究

袁剑辉; 雷钦文; 刘其城

doi:10.7498/aps.68.20190137

摘要

采用分子动力学方法分别对管内充以铝原子碳纳米管(CNT)与氮化硼纳米管(BNNT)进行了结构性能研究. 优化结果显示: (5, 5) CNT和BNNT内均能形成一束一维铝纳米线(AlNW); (10, 10)管内形成的是多束AlNW, 其中(10, 10) CNT内形成的是11束高度轴对称一维AlNW, 而(10, 10) BNNT内形成的是5束螺旋结构形状的AlNW. 进一步分析表明: CNT内的AlNW具有比BNNT内的AlNW较大的原子分布线密度, 但大管径(10, 10)型BNNT内的螺旋状AlNW可以具有比相同管径CNT内纳米线更高的结晶性. 通过对其轴向压缩模拟及其能量分析, 可以发现AlNW@CNT复合结构的屈曲应变明显大于AlNW@BNNT, 且同类型复合结构, 屈曲应变随管径增大而减小, 故较小管径的AlNW@CNT具有更强轴向抗压能力. 能量分析结果表明van der Waals能是维系复合纳米管结构稳定, 增大抗压能力的主要原因.

关键词:

Abstract

To know the basic configuration and application characteristics of aluminum (Al) nanostructure, the structure performances of carbon nanotube (CNT) and boron-nitride NT (BNNT) filled with Al atoms are studied through molecular dynamics. Optimization results show that the Al atoms in the tube are arranged neatly into various shapes of nanowires. A bunch of one-dimensional (1D) Al nanowires (AlNWs) is formed in (5, 5) CNT and BNNT, and large beams of AlNWs are formed in (10, 10) NT, including 11 beams of 1D AlNWs with highly axial symmetry in (10, 10) CNT and 5 beams of spiral AlNWs in BNNT (10, 10). Further data analysis for radical distribution function (RDF) shows that AlNWs inside CNT have larger atomic distribution density, but those inside BNNT with larger diameter have better crystallinity than those with similar size inside the CNT. These results can provide a method of designing the nanowires with different structures and shapes in different micro-nano devices (such as nanospring, nanosolenoid, and others). Comparison of the axial compression behaviors of the composite NTs and their energy analysis reveal that the critical buckling strain of AlNW@CNT is significantly larger than that of AlNW@BNNT. For the same type of compound structure, the buckling strain decreases with NT diameter increasing. Therefore, smaller AlNW@CNT has stronger axial compressive resistance. The main reasons are as follows: 1) The AlNW in carbon NTs has a relatively large Al atomic distribution in the axial direction, which is conducive to the formation of σ bond to increase structural stability and mechanical performance. It also plays a decisive role in enhancing compressive performance. 2) The AlNW in the large-diameter boron nitride NTs is helical in shape, and more Al atoms are distributed in the direction of the cross section, thereby relatively reducing the number of axial pressure-bearing atoms. In addition, for the same type of nanotube, a tube with a small diameter results in closer hexagons to the tube wall and larger interaction. These conditions are more conducive to resisting the transverse subsidence under axial pressure. The energy analysis results indicate that the van der Waals force is one of the main causes for NT composite stability and increasing compressive strength. These results can provide a reference for selecting different Al nanowire-reinforced composite structures under different application conditions, such as high temperature, high pressure, oxidation resistance, and others.

Keywords:

aluminum nanowires /
carbon nanotube and boron-nitride nanotube /
molecular dynamics /
compressing property

作者及机构信息

长沙理工大学物理与电子科学学院, 柔性电子材料基因工程湖南省重点实验室, 长沙　410114

通信作者: 袁剑辉, wdxyjh@163.com ; 刘其城, 743542590@qq.com

基金项目: 国家自然科学基金(批准号: 61771076, 21276028, 21506259)资助的课题.

Authors and contacts

Hunan Provincial Key Laboratory of Flexible Electronic Materials Genome Engineering, School of Physics and Electronic Science, Changsha University of Science and Technology, Changsha 410114, China

Corresponding author: Yuan Jian-Hui, wdxyjh@163.com ; Liu Qi-Cheng, 743542590@qq.com

Funds: Project supported by the National Natural Science Foundation of China (Grant Nos. 61771076, 21276028, 21506259).

文章全文 : translate this paragraph

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施引文献

图 1 铝原子在CNT (n, n)和BNNT (n, n)纳米管内微结构演变模型　(a) CNT (5, 5)和CNT (10, 10); (b) BNNT (5, 5)和BNNT (10, 10)

Fig. 1. Models of the microstructure evolution of the aluminum atoms filled in CNT (n, n) and BNNT (n, n) nanotubes: (a) CNT (5, 5) and CNT (10, 10); (b) BNNT (5, 5) and BNNT (10, 10).

下载: 全尺寸图片幻灯片

图 2 优化后的AlNW@CNT和AlNW@BNNT复合结构　(a) AlNW@CNT (5, 5); (b) AlNW@BNNT (5, 5); (c) AlNW@CNT (10, 10); (d) AlNW@BNNT (10, 10)

Fig. 2. Structure of the optimized AlNW@CNT and AlNW@BNNT: (a) AlNW@CNT (5, 5); (b) AlNW@BNNT (5, 5); (c) AlNW@CNT (10, 10); (d) AlNW@BNNT (10, 10).

下载: 全尺寸图片幻灯片

图 3 在CNT (n, n)与BNNT (n, n)中AlNW的RDF　(a) n = 5; (b) n = 10

Fig. 3. RDF of AlNW in CNT (n, n) and BNNT (n, n): (a) n = 5; (b) n = 10.

下载: 全尺寸图片幻灯片

图 4 屈曲前后的(a) AlNW@CNT (5, 5)与(b) AlNW@ BNNT (5, 5)结构

Fig. 4. (a) AlNW@CNT (5, 5) and (b) AlNW@BNNT (5, 5) nanotubes before and after buckling

下载: 全尺寸图片幻灯片

图 5 屈曲前后的(a) AlNW@CNT (10, 10)与(b) AlNW@ BNNT (10, 10)结构

Fig. 5. (a) AlNW@CNT (10, 10) and (b) AlNW@BNNT (10, 10) nanotubes before and after buckling.

下载: 全尺寸图片幻灯片

图 6 　(a) AlNW@CNT (10, 10)与 (b) AlNW@BNNT (10, 10)的能量与压缩应变ε的关系

Fig. 6. Energy of a (a) AlNW@CNT (10, 10) and (b) AlNW@BNNT (10, 10) as a function of the compression strain.

下载: 全尺寸图片幻灯片

[1]	Zhang J M, Wang S F, Xu K W, Ji V 2010 J. Nanosci. Nanotechnol. 10 840 Google Scholar
[2]	Arcidiacono S, Walther J H, Poulikakos D, Passerone D, Koumoutsakos P 2005 Phys. Rev. Lett. 94 105502 Google Scholar
[3]	Hudziak S, Darfeuille A, Zhang R, Peijs T, Mountjoy G, Bertoni G, Baxendale M 2010 Nanotechnology 21 125505 Google Scholar
[4]	Zhao D L, Zhang J M, Li X, Shen Z M 2010 J. Alloys Compd. 505 712 Google Scholar
[5]	Xiao J, Ryu S Y, Huang Y, Hwang K C, Paik U, Rogers J A 2010 Nanotechnology 21 085708 Google Scholar
[6]	Wang L, Zhang H W, Zhang Z Q, Zheng Y G, Wang J B 2007 Appl. Phys. Lett. 91 051122 Google Scholar
[7]	Soldano G, Mariscal M M 2009 Nanotechnology 20 165705 Google Scholar
[8]	Guo S H, Zhu B E, Ou X D, Pan Z Y, Wang Y X 2010 Carbon 48 4129 Google Scholar
[9]	Zhang X Q, Li H, Liew K M 2007 J. Appl. Phys. 102 073709 Google Scholar
[10]	Nishio K, Ozaki T, Morishita T, Mikami M 2008 Phys. Rev. B 77 201401 Google Scholar
[11]	Lü Z Y, Hu Q K, Xu Z X, Wang J J, Chen Z H, Wang Y, Chen M, Zhou K, Zhou Y, Han S T 2019 Adv. Electron. Mater. 5 1800793 Google Scholar
[12]	Cui Z, Han Y W, Huang Q J, Dong J Y, Zhu Y 2018 Nanoscale 10 6806 Google Scholar
[13]	王文慧, 张孬 2018 物理学报 67 247302 Google Scholar Wang W H, Zhang N 2018 Acta Phys. Sin. 67 247302 Google Scholar
[14]	Chen R, Hochbaum A I, Murphy P, Moore J, Yang P D, Majumdar A 2008 Phys. Rev. Lett. 101 105501 Google Scholar
[15]	Wu Z G, Neaton J B, Grossman J C 2008 Phys. Rev. Lett. 100 246804 Google Scholar
[16]	Blasé X, Fernandez-Serra M V 2008 Phys. Rev. Lett. 100 046802 Google Scholar
[17]	Durgun E, Cakir D, Akman N, Ciraci S 2007 Phys. Rev. Lett. 99 256806 Google Scholar
[18]	Leu P W, Svizhenko A, Cho K 2008 Phys. Rev. B 77 235305 Google Scholar
[19]	Sorokin P B, Avramov P V, Kvashnin A G, Kvashnin D G, Ovchinnikov S G, Fedorov A S 2008 Phys. Rev. B 77 235417 Google Scholar
[20]	鹿业波, 顾金梅, 刘楚辉, 彭文利 2016 半导体光电 37 370 Lu Y B, Gu J M, Liu C H, Peng W L 2016 Semicond. Optoelectron. 37 370
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[22]	Cho Y J, Park I J, Lee H J, Kim J G 2015 J. Power Sources 277 370 Google Scholar
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[24]	Li S, Niu J, Zhao Y C, So K P, Wang C, Wang C A, Li J 2015 Nat. Commun. 6 7872 Google Scholar
[25]	Ju S, Li J, Liu J, Chen P C, Ha Y G, Ishikawa F, Chang H, Zhou C, Facchetti A, Janes D B, Marks T J 2008 Nano Lett. 8 997 Google Scholar
[26]	Fu K K, Wang Z, Dai J, Carter M, Hu L 2016 Chem. Mater. 28 3527 Google Scholar
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[32]	Wang H, Li B 2018 J. Electrochem. Soc. 165 D641 Google Scholar
[33]	Chen Y, Wang Y, Zhu S, Chen C, Danner V A, Li Y, Dai J, Li H, Fu K K, Li T, Liu Y, Hu L 2019 ACS Appl. Mater. Interfaces 11 6009 Google Scholar
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[36]	Yuan J H, Liew K M 2009 Carbon 47 713 Google Scholar
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[44]	Yuan J H, Liew K M 2010 J. Comput. Theor. Nanosci. 7 1878 Google Scholar
[45]	Kumar S, Srivastava V C, Mandal G K, Pattanayek S K, Sahoo K L 2017 J. Phys. Chem. C 121 20468 Google Scholar
[46]	袁剑辉, 黄维辉, 史向华, 杨昌虎 2013 稀有金属材料与工程 42 297 Google Scholar Yuan J H, Huang W H, Shi X H, Yang C H 2013 Rare Metal. Mat. Eng. 42 297 Google Scholar
[47]	袁剑辉, 黄维辉, 史向华, 张振华 2012 无机化学学报 28 125 Yuan J H, Huang W H, Shi X H, Zhang Z H 2012 Chin. J. Inorg. Chem. 28 125
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[49]	Yuan J H, Liew K M 2011 Nanotechnology 22 085701 Google Scholar
[50]	Yuan J H, Liew K M 2011 Carbon 49 677 Google Scholar
[51]	Yuan J H, Zhang L W, Liew K M 2017 Computat. Mater. Sci. 133 130 Google Scholar
[52]	Yuan J H, Zhang L W, Liew K M 2016 Current Nanosci. 12 636 Google Scholar
[53]	Yuan J H, Zhang L W, Liew K M 2015 RSC Adv. 5 74399 Google Scholar
[54]	Yuan J H, Liew K M 2014 Phys. Chem. Chem. Phys. 16 88 Google Scholar
[55]	Rappe A K, Casewit C J, Colwell K S, Goddard W A, Skiff W M 1992 J. Am. Chem. Soc. 114 10024 Google Scholar
[56]	Rappe A K, Colwell K S, Casewit C 1993 J. Inorg. Chem. 32 3438 Google Scholar
[57]	Srivastava D, Menon M, Cho K 1999 J. Phys. Rev. Lett. 83 2973 Google Scholar
[58]	Casewit C, J, Colwell K S, Rappe A K 1992 J. Am. Chem. Soc. 114 10046 Google Scholar

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