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Atomistic mechanism of α–β phase transition in vanadium pentoxide. / Smirnov, M.B.; Kazimirov, V.Yu.; Baddour-Hadjean, R.; Smirnov, K.S.; Pereira-Ramos, J.-P.

In: Journal of Physics and Chemistry of Solids, Vol. 75, No. 1, 2014, p. 115-122.

Research output: Contribution to journal › Article

Harvard

Smirnov, MB, Kazimirov, VY, Baddour-Hadjean, R, Smirnov, KS & Pereira-Ramos, J-P 2014, 'Atomistic mechanism of α–β phase transition in vanadium pentoxide', Journal of Physics and Chemistry of Solids, vol. 75, no. 1, pp. 115-122. https://doi.org/10.1016/j.jpcs.2013.09.007

APA

Smirnov, M. B., Kazimirov, V. Y., Baddour-Hadjean, R., Smirnov, K. S., & Pereira-Ramos, J-P. (2014). Atomistic mechanism of α–β phase transition in vanadium pentoxide. Journal of Physics and Chemistry of Solids, 75(1), 115-122. https://doi.org/10.1016/j.jpcs.2013.09.007

Vancouver

Smirnov MB, Kazimirov VY, Baddour-Hadjean R, Smirnov KS, Pereira-Ramos J-P. Atomistic mechanism of α–β phase transition in vanadium pentoxide. Journal of Physics and Chemistry of Solids. 2014;75(1):115-122. https://doi.org/10.1016/j.jpcs.2013.09.007

Author

Smirnov, M.B. ; Kazimirov, V.Yu. ; Baddour-Hadjean, R. ; Smirnov, K.S. ; Pereira-Ramos, J.-P. / Atomistic mechanism of α–β phase transition in vanadium pentoxide. In: Journal of Physics and Chemistry of Solids. 2014 ; Vol. 75, No. 1. pp. 115-122.

BibTeX

@article{19c23818f09f40019ac931f4234755e0,
title = "Atomistic mechanism of α–β phase transition in vanadium pentoxide",
abstract = "A mechanism of the alpha-beta structural phase transition (SPT) in V2O5 is proposed. The driving force of the SPT is suggested to be the U-5 shear strain transforming the orthorhombic unit cell of the alpha-phase into the monoclinic unit cell of the beta-phase. According to the model, the SPT is characterized by a concerted displacement of V2O5 chains and is of martensitic type. Results of periodic DFT calculations performed for structures along the transformation path corroborate the proposed mechanism. The calculated height of the energy barrier is in a good agreement with the heat of transition determined experimentally for the inverse beta-alpha transformation. Possible ways of the experimental verification of the proposed mechanism are discussed. (C) 2013 Elsevier Ltd. All rights reserved.",
author = "M.B. Smirnov and V.Yu. Kazimirov and R. Baddour-Hadjean and K.S. Smirnov and J.-P. Pereira-Ramos",
year = "2014",
doi = "10.1016/j.jpcs.2013.09.007",
language = "English",
volume = "75",
pages = "115--122",
journal = "Journal of Physics and Chemistry of Solids",
issn = "0022-3697",
publisher = "Elsevier",
number = "1",

}

RIS

TY - JOUR

T1 - Atomistic mechanism of α–β phase transition in vanadium pentoxide

AU - Smirnov, M.B.

AU - Kazimirov, V.Yu.

AU - Baddour-Hadjean, R.

AU - Smirnov, K.S.

AU - Pereira-Ramos, J.-P.

PY - 2014

Y1 - 2014

N2 - A mechanism of the alpha-beta structural phase transition (SPT) in V2O5 is proposed. The driving force of the SPT is suggested to be the U-5 shear strain transforming the orthorhombic unit cell of the alpha-phase into the monoclinic unit cell of the beta-phase. According to the model, the SPT is characterized by a concerted displacement of V2O5 chains and is of martensitic type. Results of periodic DFT calculations performed for structures along the transformation path corroborate the proposed mechanism. The calculated height of the energy barrier is in a good agreement with the heat of transition determined experimentally for the inverse beta-alpha transformation. Possible ways of the experimental verification of the proposed mechanism are discussed. (C) 2013 Elsevier Ltd. All rights reserved.

AB - A mechanism of the alpha-beta structural phase transition (SPT) in V2O5 is proposed. The driving force of the SPT is suggested to be the U-5 shear strain transforming the orthorhombic unit cell of the alpha-phase into the monoclinic unit cell of the beta-phase. According to the model, the SPT is characterized by a concerted displacement of V2O5 chains and is of martensitic type. Results of periodic DFT calculations performed for structures along the transformation path corroborate the proposed mechanism. The calculated height of the energy barrier is in a good agreement with the heat of transition determined experimentally for the inverse beta-alpha transformation. Possible ways of the experimental verification of the proposed mechanism are discussed. (C) 2013 Elsevier Ltd. All rights reserved.

U2 - 10.1016/j.jpcs.2013.09.007

DO - 10.1016/j.jpcs.2013.09.007

M3 - Article

VL - 75

SP - 115

EP - 122

JO - Journal of Physics and Chemistry of Solids

JF - Journal of Physics and Chemistry of Solids

SN - 0022-3697

IS - 1

ER -

ID: 7000031