Elastic properties of anatase titanium dioxide nanotubes: A molecular dynamics study

doi:10.1088/1674-1056/ab3da2

中国物理B ›› 2019, Vol. 28 ›› Issue (10): 103102-103102.doi: 10.1088/1674-1056/ab3da2

• SPECIAL TOPIC—Recent advances in thermoelectric materials and devices • 上一篇下一篇

Elastic properties of anatase titanium dioxide nanotubes: A molecular dynamics study

Kang Yang(杨康), Liang Yang(杨亮), Chang-Zhi Ai(艾长智), Zhao Wang(王赵), Shi-Wei Lin(林仕伟)

1 State Key Laboratory of Marine Resource Utilization in South China Sea, Hainan University, Haikou 570228, China;
2 School of Materials Science and Engineering, Hainan University, Haikou 570228, China;
3 School of Science, Hainan University, Haikou 570228, China

收稿日期:2019-07-11 修回日期:2019-08-21 出版日期:2019-10-05 发布日期:2019-10-05
通讯作者: Liang Yang, Shi-Wei Lin E-mail:yl5923@hainanu.edu.cn;linsw@hainanu.edu.cn
基金资助:
Project supported by the Key Research and Development Program of Hainan Province, China (Grant No. ZDYF2017098) and the Hainan Provincial Natural Science Foundation, China (Grant No. 519MS025).

Elastic properties of anatase titanium dioxide nanotubes: A molecular dynamics study

Kang Yang(杨康)^1,2, Liang Yang(杨亮)^1,2, Chang-Zhi Ai(艾长智)^1,2, Zhao Wang(王赵)³, Shi-Wei Lin(林仕伟)^1,2

1 State Key Laboratory of Marine Resource Utilization in South China Sea, Hainan University, Haikou 570228, China;
2 School of Materials Science and Engineering, Hainan University, Haikou 570228, China;
3 School of Science, Hainan University, Haikou 570228, China

Received:2019-07-11 Revised:2019-08-21 Online:2019-10-05 Published:2019-10-05
Contact: Liang Yang, Shi-Wei Lin E-mail:yl5923@hainanu.edu.cn;linsw@hainanu.edu.cn
Supported by:
Project supported by the Key Research and Development Program of Hainan Province, China (Grant No. ZDYF2017098) and the Hainan Provincial Natural Science Foundation, China (Grant No. 519MS025).

摘要/Abstract

摘要： The elastic properties of anatase nanotubes are investigated by molecular dynamics (MD) simulations. Young's modulus, Poisson ratio, and shear modulus are calculated by transversely isotropic structure model. The calculated elastic constants of bulk rutile, anatase, and Young's modulus of nanotube are in good agreement with experimental values, respectively, demonstrating that the Matsui and Akaogi (MA) potential function used in the simulation can accurately present the elastic properties of anatase titanium dioxide nanotubes. For single wall anatase titanium dioxide nanotube, the elastic moduli are shown to be sensitive to structural details such as the chirality and radius. For different chirality nanotubes with the same radius, the elastic constants are not proportional to the chiral angle. The elastic properties of the nanotubes with the chiral angle of 0° are worse than those of other chiral nanotubes. For nanotubes with the same chirality but different radii, the elastic constant, Young's modulus, and shear modulus decrease as the radius increases. But there exist maximal values in a radius range of 10 nm-15 nm. Such information can not only provide a deep understanding of the influence of geometrical structure on nanotubes mechanical properties, but also present important guidance to optimize the composite behavior by using nanotubes as the addition.

关键词: molecular dynamics, elastic properties, TiO₂ nanotube, chiral angle, radius

Abstract: The elastic properties of anatase nanotubes are investigated by molecular dynamics (MD) simulations. Young's modulus, Poisson ratio, and shear modulus are calculated by transversely isotropic structure model. The calculated elastic constants of bulk rutile, anatase, and Young's modulus of nanotube are in good agreement with experimental values, respectively, demonstrating that the Matsui and Akaogi (MA) potential function used in the simulation can accurately present the elastic properties of anatase titanium dioxide nanotubes. For single wall anatase titanium dioxide nanotube, the elastic moduli are shown to be sensitive to structural details such as the chirality and radius. For different chirality nanotubes with the same radius, the elastic constants are not proportional to the chiral angle. The elastic properties of the nanotubes with the chiral angle of 0° are worse than those of other chiral nanotubes. For nanotubes with the same chirality but different radii, the elastic constant, Young's modulus, and shear modulus decrease as the radius increases. But there exist maximal values in a radius range of 10 nm-15 nm. Such information can not only provide a deep understanding of the influence of geometrical structure on nanotubes mechanical properties, but also present important guidance to optimize the composite behavior by using nanotubes as the addition.

Key words: molecular dynamics, elastic properties, TiO₂ nanotube, chiral angle, radius

中图分类号: (Molecular dynamics and other numerical methods)

31.15.xv

62.20.D- (Elasticity) 81.07.De (Nanotubes) 61.46.-w (Structure of nanoscale materials)

杨康, 杨亮, 艾长智, 王赵, 林仕伟. Elastic properties of anatase titanium dioxide nanotubes: A molecular dynamics study[J]. 中国物理B, 2019, 28(10): 103102-103102.

Kang Yang(杨康), Liang Yang(杨亮), Chang-Zhi Ai(艾长智), Zhao Wang(王赵), Shi-Wei Lin(林仕伟). Elastic properties of anatase titanium dioxide nanotubes: A molecular dynamics study[J]. Chin. Phys. B, 2019, 28(10): 103102-103102.

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Elastic properties of anatase titanium dioxide nanotubes: A molecular dynamics study

Elastic properties of anatase titanium dioxide nanotubes: A molecular dynamics study

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