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Temperature dependence of strain energy and thermodynamic properties of V2O5-based single-walled nanotubes : Zone-folding approach. / Porsev, Vitaly V.; Bandura, Andrei V.; Evarestov, Robert A.

In: Journal of Computational Chemistry, Vol. 37, No. 16, 2016, p. 1442-1450.

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

Harvard

Porsev, VV, Bandura, AV & Evarestov, RA 2016, 'Temperature dependence of strain energy and thermodynamic properties of V2O5-based single-walled nanotubes: Zone-folding approach', Journal of Computational Chemistry, vol. 37, no. 16, pp. 1442-1450. https://doi.org/10.1002/jcc.24354, https://doi.org/10.1002/jcc.24354

APA

Porsev, V. V., Bandura, A. V., & Evarestov, R. A. (2016). Temperature dependence of strain energy and thermodynamic properties of V2O5-based single-walled nanotubes: Zone-folding approach. Journal of Computational Chemistry, 37(16), 1442-1450. https://doi.org/10.1002/jcc.24354, https://doi.org/10.1002/jcc.24354

Vancouver

Porsev VV, Bandura AV, Evarestov RA. Temperature dependence of strain energy and thermodynamic properties of V2O5-based single-walled nanotubes: Zone-folding approach. Journal of Computational Chemistry. 2016;37(16):1442-1450. https://doi.org/10.1002/jcc.24354, https://doi.org/10.1002/jcc.24354

Author

Porsev, Vitaly V. ; Bandura, Andrei V. ; Evarestov, Robert A. / Temperature dependence of strain energy and thermodynamic properties of V2O5-based single-walled nanotubes : Zone-folding approach. In: Journal of Computational Chemistry. 2016 ; Vol. 37, No. 16. pp. 1442-1450.

BibTeX

@article{a4798a1ae9674381a4dab0790f8126e7,
title = "Temperature dependence of strain energy and thermodynamic properties of V2O5-based single-walled nanotubes: Zone-folding approach",
abstract = "A zone-folding approach is applied to estimate the thermodynamic properties of V2O5-based nanotubes. The results obtained are compared with those from the direct calculations. It is shown that the zone-folding approximation allows an accurate estimation of nanotube thermodynamic properties and gives a gain in computation time compared to their direct calculations. Both approaches show that temperature effects do not change the relative stability of V2O5 free layers and nanotubes derived from the α- and γ-phase. The internal energy thermal contributions into the strain energy of nanotubes are small and can be ignored.",
keywords = "strain energy, thermodynamic properties of nanotubes, VO nanotubes, zone-folding",
author = "Porsev, {Vitaly V.} and Bandura, {Andrei V.} and Evarestov, {Robert A.}",
year = "2016",
doi = "10.1002/jcc.24354",
language = "English",
volume = "37",
pages = "1442--1450",
journal = "Journal of Computational Chemistry",
issn = "0192-8651",
publisher = "Wiley-Blackwell",
number = "16",

}

RIS

TY - JOUR

T1 - Temperature dependence of strain energy and thermodynamic properties of V2O5-based single-walled nanotubes

T2 - Zone-folding approach

AU - Porsev, Vitaly V.

AU - Bandura, Andrei V.

AU - Evarestov, Robert A.

PY - 2016

Y1 - 2016

N2 - A zone-folding approach is applied to estimate the thermodynamic properties of V2O5-based nanotubes. The results obtained are compared with those from the direct calculations. It is shown that the zone-folding approximation allows an accurate estimation of nanotube thermodynamic properties and gives a gain in computation time compared to their direct calculations. Both approaches show that temperature effects do not change the relative stability of V2O5 free layers and nanotubes derived from the α- and γ-phase. The internal energy thermal contributions into the strain energy of nanotubes are small and can be ignored.

AB - A zone-folding approach is applied to estimate the thermodynamic properties of V2O5-based nanotubes. The results obtained are compared with those from the direct calculations. It is shown that the zone-folding approximation allows an accurate estimation of nanotube thermodynamic properties and gives a gain in computation time compared to their direct calculations. Both approaches show that temperature effects do not change the relative stability of V2O5 free layers and nanotubes derived from the α- and γ-phase. The internal energy thermal contributions into the strain energy of nanotubes are small and can be ignored.

KW - strain energy

KW - thermodynamic properties of nanotubes

KW - VO nanotubes

KW - zone-folding

UR - http://www.scopus.com/inward/record.url?scp=84988423857&partnerID=8YFLogxK

U2 - 10.1002/jcc.24354

DO - 10.1002/jcc.24354

M3 - Article

VL - 37

SP - 1442

EP - 1450

JO - Journal of Computational Chemistry

JF - Journal of Computational Chemistry

SN - 0192-8651

IS - 16

ER -

ID: 7949880