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Young's modulus and Poisson's ratio for TiO2-based nanotubes and nanowires: Modelling of temperature dependence. / Lukyanov, S.I.; Bandura, A.V.; Evarestov, R.A.

In: RSC Advances, Vol. 6, No. 19, 2016, p. 16037-16045.

Research output: Contribution to journal › Article › peer-review

Harvard

Lukyanov, SI, Bandura, AV & Evarestov, RA 2016, 'Young's modulus and Poisson's ratio for TiO2-based nanotubes and nanowires: Modelling of temperature dependence', RSC Advances, vol. 6, no. 19, pp. 16037-16045. https://doi.org/10.1039/c5ra24951a

APA

Lukyanov, S. I., Bandura, A. V., & Evarestov, R. A. (2016). Young's modulus and Poisson's ratio for TiO2-based nanotubes and nanowires: Modelling of temperature dependence. RSC Advances, 6(19), 16037-16045. https://doi.org/10.1039/c5ra24951a

Vancouver

Lukyanov SI, Bandura AV, Evarestov RA. Young's modulus and Poisson's ratio for TiO2-based nanotubes and nanowires: Modelling of temperature dependence. RSC Advances. 2016;6(19):16037-16045. https://doi.org/10.1039/c5ra24951a

Author

Lukyanov, S.I. ; Bandura, A.V. ; Evarestov, R.A. / Young's modulus and Poisson's ratio for TiO2-based nanotubes and nanowires: Modelling of temperature dependence. In: RSC Advances. 2016 ; Vol. 6, No. 19. pp. 16037-16045.

BibTeX

@article{dce221e610c8400c8f52ac4e375c1a48,
title = "Young's modulus and Poisson's ratio for TiO2-based nanotubes and nanowires: Modelling of temperature dependence",
abstract = "{\textcopyright} 2016 The Royal Society of Chemistry. 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 diam",
author = "S.I. Lukyanov and A.V. Bandura and R.A. Evarestov",
year = "2016",
doi = "10.1039/c5ra24951a",
language = "English",
volume = "6",
pages = "16037--16045",
journal = "RSC Advances",
issn = "2046-2069",
publisher = "Royal Society of Chemistry",
number = "19",

}

RIS

TY - JOUR

T1 - Young's modulus and Poisson's ratio for TiO2-based nanotubes and nanowires: Modelling of temperature dependence

AU - Lukyanov, S.I.

AU - Bandura, A.V.

AU - Evarestov, R.A.

PY - 2016

Y1 - 2016

N2 - © 2016 The Royal Society of Chemistry. 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 diam

AB - © 2016 The Royal Society of Chemistry. 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 diam

U2 - 10.1039/c5ra24951a

DO - 10.1039/c5ra24951a

M3 - Article

VL - 6

SP - 16037

EP - 16045

JO - RSC Advances

JF - RSC Advances

SN - 2046-2069

IS - 19

ER -

ID: 7949866