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New insight on cubic-tetragonal-monoclinic phase transitions in ZrO2 : Ab initio study and symmetry analysis. / Evarestov, R. A.; Kitaev, Yu E.

в: Journal of Applied Crystallography, Том 49, № 5, 01.10.2016, стр. 1572-1578.

Результаты исследований: Научные публикации в периодических изданиях › статья › Рецензирование

Harvard

Evarestov, RA & Kitaev, YE 2016, 'New insight on cubic-tetragonal-monoclinic phase transitions in ZrO2: Ab initio study and symmetry analysis', Journal of Applied Crystallography, Том. 49, № 5, стр. 1572-1578. https://doi.org/10.1107/S1600576716011547

APA

Evarestov, R. A., & Kitaev, Y. E. (2016). New insight on cubic-tetragonal-monoclinic phase transitions in ZrO2: Ab initio study and symmetry analysis. Journal of Applied Crystallography, 49(5), 1572-1578. https://doi.org/10.1107/S1600576716011547

Vancouver

Evarestov RA, Kitaev YE. New insight on cubic-tetragonal-monoclinic phase transitions in ZrO2: Ab initio study and symmetry analysis. Journal of Applied Crystallography. 2016 Окт. 1;49(5):1572-1578. https://doi.org/10.1107/S1600576716011547

Author

Evarestov, R. A. ; Kitaev, Yu E. / New insight on cubic-tetragonal-monoclinic phase transitions in ZrO2 : Ab initio study and symmetry analysis. в: Journal of Applied Crystallography. 2016 ; Том 49, № 5. стр. 1572-1578.

BibTeX

@article{2c3a206e3bc045febaba132650c54286,
title = "New insight on cubic-tetragonal-monoclinic phase transitions in ZrO2: Ab initio study and symmetry analysis",
abstract = "A group-theory analysis of temperature-induced phase transitions in ZrO2 has been performed in the framework of the group-subgroup relationship tree (B{\"a}rnighausen tree) with the computer tools of the Bilbao Crystallographic Server. The transition paths including symmetry-allowed intermediate phases have been established. The active irreducible representations corresponding to soft phonon modes and spontaneous deformation strains responsible for the phase transitions have been determined. The phonon mode frequencies at the symmetry points of the Brillouin zones of cubic, tetragonal and monoclinic phases have been calculated using the ab initio density functional theory method. As a result, the soft modes and their symmetries have been revealed, which are in a complete agreement with the group-theoretical predictions.",
keywords = "ab initio calculations, group theory, metal dioxides, phase transitions",
author = "Evarestov, {R. A.} and Kitaev, {Yu E.}",
year = "2016",
month = oct,
day = "1",
doi = "10.1107/S1600576716011547",
language = "English",
volume = "49",
pages = "1572--1578",
journal = "Journal of Applied Crystallography",
issn = "0021-8898",
publisher = "International Union of Crystallography",
number = "5",

}

RIS

TY - JOUR

T1 - New insight on cubic-tetragonal-monoclinic phase transitions in ZrO2

T2 - Ab initio study and symmetry analysis

AU - Evarestov, R. A.

AU - Kitaev, Yu E.

PY - 2016/10/1

Y1 - 2016/10/1

N2 - A group-theory analysis of temperature-induced phase transitions in ZrO2 has been performed in the framework of the group-subgroup relationship tree (Bärnighausen tree) with the computer tools of the Bilbao Crystallographic Server. The transition paths including symmetry-allowed intermediate phases have been established. The active irreducible representations corresponding to soft phonon modes and spontaneous deformation strains responsible for the phase transitions have been determined. The phonon mode frequencies at the symmetry points of the Brillouin zones of cubic, tetragonal and monoclinic phases have been calculated using the ab initio density functional theory method. As a result, the soft modes and their symmetries have been revealed, which are in a complete agreement with the group-theoretical predictions.

AB - A group-theory analysis of temperature-induced phase transitions in ZrO2 has been performed in the framework of the group-subgroup relationship tree (Bärnighausen tree) with the computer tools of the Bilbao Crystallographic Server. The transition paths including symmetry-allowed intermediate phases have been established. The active irreducible representations corresponding to soft phonon modes and spontaneous deformation strains responsible for the phase transitions have been determined. The phonon mode frequencies at the symmetry points of the Brillouin zones of cubic, tetragonal and monoclinic phases have been calculated using the ab initio density functional theory method. As a result, the soft modes and their symmetries have been revealed, which are in a complete agreement with the group-theoretical predictions.

KW - ab initio calculations

KW - group theory

KW - metal dioxides

KW - phase transitions

UR - http://www.scopus.com/inward/record.url?scp=84989885017&partnerID=8YFLogxK

U2 - 10.1107/S1600576716011547

DO - 10.1107/S1600576716011547

M3 - Article

AN - SCOPUS:84989885017

VL - 49

SP - 1572

EP - 1578

JO - Journal of Applied Crystallography

JF - Journal of Applied Crystallography

SN - 0021-8898

IS - 5

ER -

ID: 13394385