Young's modulus and Poisson's ratio for TiO2-based nanotubes and nanowires: modelling of temperature dependence

被引：6

作者：

Lukyanov, Sergey I. ^{[1
]}

Bandura, Andrei V. ^{[1
]}

Evarestov, Robert A. ^{[1
]}

机构：

[1] St Petersburg State Univ, 7-9 Univ Skaya Nab, St Petersburg 199034, Russia

来源：

RSC ADVANCES | 2016年 / 6卷 / 19期

关键词：

WALLED CARBON NANOTUBES; MOLECULAR-DYNAMICS; TITANIUM-DIOXIDE; MECHANICAL-BEHAVIOR; ELASTIC PROPERTIES; CRYSTAL-STRUCTURES; RUTILE; POLYMORPHS; SIMULATION; PREDICTION;

D O I：

10.1039/c5ra24951a

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

In this work molecular mechanics simulations with the help of interatomic potentials were employed to predict the temperature dependence of the Young's modulus and Poisson's ratio of a number of TiO2-based four-facetted nanotubes and nanowires. The temperature dependence of the Young's modulus was obtained through the calculation of the Helmholtz free energy of the system under isothermal thermodynamic conditions. The Helmholtz free energy simulations were performed in the framework of quasi-harmonic approximation as a result of calculations of the potential energy and the harmonic phonon frequencies of the system under consideration. The Helmholtz free energy calculated for the set of fixed values of the nanoobject translational period allows obtaining the minimal Helmholtz free energy at specified temperatures in the range 0-1000 K. The present simulations demonstrate that the Young's modulus for the TiO2-based nanowires decreases with the increase of the nanowire diameters, and approaches the modulus for the rutile bulk crystal from above. Also, the temperature behavior of the Young's modulus, Poisson's ratio and period for the nanotubes and nanowires are considered. This study reveals that the Poisson's ratios of the nanotubes and nanowires depend on the surface atoms chosen to measure the transverse dimensions of the nanostructures.

引用

页码：16037 / 16045

页数：9

共 63 条

[11]

Dai L, 2011, NANOWIRES - FUNDAMENTAL RESEARCH, P183

[12] Numerical Investigations into the Tensile Behavior of TiO2 Nanowires: Structural Deformation, Mechanical Properties, and Size Effects [J].

Dai, L. ;

Sow, C. H. ;

Lim, C. T. ;

Cheong, W. C. D. ;

Tan, V. B. C. .

NANO LETTERS, 2009, 9 (02) :576-582

[13] Temperature dependence of the tensile properties of single-walled carbon nanotubes:: O(N) tight-binding molecular-dynamics simulations [J].

Dereli, Gulay ;

Sungu, Banu .

PHYSICAL REVIEW B, 2007, 75 (18)

[14] Four-faceted nanowires generated from densely-packed TiO2 rutile surfaces: Ab initio calculations [J].

Evarestov, R. A. ;

Zhukovskii, Yu F. .

SURFACE SCIENCE, 2013, 608 :226-240

[15] Symmetry and Stability of the Rutile-Based TiO2 Nanowires: Models and Comparative LCAO-Plane Wave DFT Calculations [J].

Evarestov, R. A. ;

Migas, D. B. ;

Zhukovskii, Yu. F. .

JOURNAL OF PHYSICAL CHEMISTRY C, 2012, 116 (24) :13395-13402

[16] INORGANIC CRYSTAL-STRUCTURE PREDICTION USING SIMPLIFIED POTENTIALS AND EXPERIMENTAL UNIT CELLS - APPLICATION TO THE POLYMORPHS OF TITANIUM-DIOXIDE [J].

FREEMAN, CM ;

NEWSAM, JM ;

LEVINE, SM ;

CATLOW, CRA .

JOURNAL OF MATERIALS CHEMISTRY, 1993, 3 (05) :531-535

[17] GULP: Capabilities and prospects [J].

Gale, JD .

ZEITSCHRIFT FUR KRISTALLOGRAPHIE, 2005, 220 (5-6) :552-554

[18] Energetics, structure, mechanical and vibrational properties of single-walled carbon nanotubes [J].

Gao, GH ;

Cagin, T ;

Goddard, WA .

NANOTECHNOLOGY, 1998, 9 (03) :184-191

[19]

Greaves GN, 2011, NAT MATER, V10, P823, DOI [10.1038/nmat3134, 10.1038/NMAT3134]

[20] A molecular dynamics study on the impact of defects and functionalization on the Young modulus of boron-nitride nanotubes [J].

Griebel, Michael ;

Hamaekers, Jan ;

Heber, Frederik .

COMPUTATIONAL MATERIALS SCIENCE, 2009, 45 (04) :1097-1103

← 1 2 3 4 5 6 7 →