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Phase relations, thermal conductivity and elastic properties of ZrO2 and HfO2 polymorphs at high pressures and temperatures. / Sagatova, Dinara N; Sagatov, Nursultan E; Gavryushkin, Pavel N et al.

In: Physical chemistry chemical physics : PCCP, Vol. 25, No. 48, 13.12.2023, p. 33013-33022.

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

Harvard

Sagatova, DN, Sagatov, NE, Gavryushkin, PN & Solodovnikov, SF 2023, 'Phase relations, thermal conductivity and elastic properties of ZrO2 and HfO2 polymorphs at high pressures and temperatures', Physical chemistry chemical physics : PCCP, vol. 25, no. 48, pp. 33013-33022. https://doi.org/10.1039/d3cp04690g

APA

Sagatova, D. N., Sagatov, N. E., Gavryushkin, P. N., & Solodovnikov, S. F. (2023). Phase relations, thermal conductivity and elastic properties of ZrO2 and HfO2 polymorphs at high pressures and temperatures. Physical chemistry chemical physics : PCCP, 25(48), 33013-33022. https://doi.org/10.1039/d3cp04690g

Vancouver

Sagatova DN, Sagatov NE, Gavryushkin PN, Solodovnikov SF. Phase relations, thermal conductivity and elastic properties of ZrO2 and HfO2 polymorphs at high pressures and temperatures. Physical chemistry chemical physics : PCCP. 2023 Dec 13;25(48):33013-33022. Epub 2023 Nov 30. doi: 10.1039/d3cp04690g

Author

Sagatova, Dinara N ; Sagatov, Nursultan E ; Gavryushkin, Pavel N et al. / Phase relations, thermal conductivity and elastic properties of ZrO2 and HfO2 polymorphs at high pressures and temperatures. In: Physical chemistry chemical physics : PCCP. 2023 ; Vol. 25, No. 48. pp. 33013-33022.

BibTeX

@article{05f039bce0f14d7fb27397ad27364e25,
title = "Phase relations, thermal conductivity and elastic properties of ZrO2 and HfO2 polymorphs at high pressures and temperatures",
abstract = "In the present study, P-T phase diagrams of ZrO2 and HfO2 for a wide pressure range of 0-150 GPa at 0-2500 K were calculated for the first time using density functional theory with the method of lattice dynamics within the quasi-harmonic approximation. We calculated P-T conditions for a full sequence of high-pressure transformations, P21/c → Pbca → Pnma → P{\=6}2m, for both compounds. At low temperatures, these transformations for ZrO2 are obtained at 7.6 GPa (P21/c → Pbca), 13.4 GPa (Pbca → Pnma), and 143 GPa (Pnma → P{\=6}2m), while for HfO2 similar polymorphic transitions are obtained at 9 GPa (P21/c → Pbca), 16 GPa (Pbca → Pnma), and 126 GPa (Pnma → P{\=6}2m), correspondingly. At high temperatures, for both ZrO2 and HfO2 the P21/c and Pbca structures transform into the P42/nmc modification. In addition, the thermal conductivity and elastic properties of the ZrO2 and HfO2 polymorphs were calculated and compared with the available experimental and theoretical data.",
author = "Sagatova, {Dinara N} and Sagatov, {Nursultan E} and Gavryushkin, {Pavel N} and Solodovnikov, {Sergey F}",
year = "2023",
month = dec,
day = "13",
doi = "10.1039/d3cp04690g",
language = "English",
volume = "25",
pages = "33013--33022",
journal = "Physical Chemistry Chemical Physics",
issn = "1463-9076",
publisher = "Royal Society of Chemistry",
number = "48",

}

RIS

TY - JOUR

T1 - Phase relations, thermal conductivity and elastic properties of ZrO2 and HfO2 polymorphs at high pressures and temperatures

AU - Sagatova, Dinara N

AU - Sagatov, Nursultan E

AU - Gavryushkin, Pavel N

AU - Solodovnikov, Sergey F

PY - 2023/12/13

Y1 - 2023/12/13

N2 - In the present study, P-T phase diagrams of ZrO2 and HfO2 for a wide pressure range of 0-150 GPa at 0-2500 K were calculated for the first time using density functional theory with the method of lattice dynamics within the quasi-harmonic approximation. We calculated P-T conditions for a full sequence of high-pressure transformations, P21/c → Pbca → Pnma → P6̄2m, for both compounds. At low temperatures, these transformations for ZrO2 are obtained at 7.6 GPa (P21/c → Pbca), 13.4 GPa (Pbca → Pnma), and 143 GPa (Pnma → P6̄2m), while for HfO2 similar polymorphic transitions are obtained at 9 GPa (P21/c → Pbca), 16 GPa (Pbca → Pnma), and 126 GPa (Pnma → P6̄2m), correspondingly. At high temperatures, for both ZrO2 and HfO2 the P21/c and Pbca structures transform into the P42/nmc modification. In addition, the thermal conductivity and elastic properties of the ZrO2 and HfO2 polymorphs were calculated and compared with the available experimental and theoretical data.

AB - In the present study, P-T phase diagrams of ZrO2 and HfO2 for a wide pressure range of 0-150 GPa at 0-2500 K were calculated for the first time using density functional theory with the method of lattice dynamics within the quasi-harmonic approximation. We calculated P-T conditions for a full sequence of high-pressure transformations, P21/c → Pbca → Pnma → P6̄2m, for both compounds. At low temperatures, these transformations for ZrO2 are obtained at 7.6 GPa (P21/c → Pbca), 13.4 GPa (Pbca → Pnma), and 143 GPa (Pnma → P6̄2m), while for HfO2 similar polymorphic transitions are obtained at 9 GPa (P21/c → Pbca), 16 GPa (Pbca → Pnma), and 126 GPa (Pnma → P6̄2m), correspondingly. At high temperatures, for both ZrO2 and HfO2 the P21/c and Pbca structures transform into the P42/nmc modification. In addition, the thermal conductivity and elastic properties of the ZrO2 and HfO2 polymorphs were calculated and compared with the available experimental and theoretical data.

UR - https://www.scopus.com/record/display.uri?eid=2-s2.0-85180005090&origin=inward&txGid=86f729f4b2ea1f3ad05ff6c8e571d137

U2 - 10.1039/d3cp04690g

DO - 10.1039/d3cp04690g

M3 - Article

C2 - 38032101

VL - 25

SP - 33013

EP - 33022

JO - Physical Chemistry Chemical Physics

JF - Physical Chemistry Chemical Physics

SN - 1463-9076

IS - 48

ER -

ID: 59287250