Phase relations, thermal conductivity and elastic properties of ZrO<sub>2</sub> and HfO<sub>2</sub> polymorphs at high pressures and temperatures

Sagatova, Dinara N.; Sagatov, Nursultan E.; Gavryushkin, Pavel N.; Solodovnikov, Sergey F.

doi:10.1039/d3cp04690g

Phys. Chem. Chem. Phys.

2023

DOI: 10.1039/d3cp04690g

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

Dinara N. Sagatova,

Nursultan E. Sagatov,

Pavel N. Gavryushkin

et al.

Abstract: In the present study, P–T phase diagrams of ZrO2 and HfO2 for a wide pressure range were calculated for the first time using DFT. The thermal conductivity and elastic properties of ZrO2 and HfO2 were calculated and compared with the available data.

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High-pressure X-ray study of NbON oxynitride: direct transition from baddeleyite to cotunnite structure

Kozaki,

Yuan,

Ubukata

et al. 2024

Chemistry Letters

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The structural properties of NbON oxynitride under high pressure were investigated through in situ synchrotron X-ray diffraction (SXRD) up to 43 GPa. It was found that the bulk modulus of baddeleyite NbON (290 GPa) is larger than that of ZrO2 (150 GPa), indicating that the introduction of highly covalent nitrogen imparts greater stiffness. Furthermore, SXRD patterns reveal the emergence of a peak signaling a new crystalline phase above around 20 GPa. This is in contrast to TaON, where diffraction patterns only show an increase in background beyond 33 GPa. First-principle calculations suggest that the high-pressure phase adopts an orthorhombic cotunnite-type structure, distinguishing it from the oxide counterparts, wherein the ambient pressure phase transforms to a cotunnite structure via an orthorhombic-I structure.

show abstract

High-pressure X-ray study of NbON oxynitride: direct transition from baddeleyite to cotunnite structure

Kozaki,

Yuan,

Ubukata

et al. 2024

Chemistry Letters

View full text Add to dashboard Cite

show abstract

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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 were calculated for the first time using DFT. The thermal conductivity and elastic properties of ZrO2 and HfO2 were calculated and compared with the available data.

Cited by 1 publication

References 69 publications

High-pressure X-ray study of NbON oxynitride: direct transition from baddeleyite to cotunnite structure

High-pressure X-ray study of NbON oxynitride: direct transition from baddeleyite to cotunnite structure

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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 were calculated for the first time using DFT. The thermal conductivity and elastic properties of ZrO2 and HfO2 were calculated and compared with the available data.

Cited by 1 publication

References 69 publications

High-pressure X-ray study of NbON oxynitride: direct transition from baddeleyite to cotunnite structure

High-pressure X-ray study of NbON oxynitride: direct transition from baddeleyite to cotunnite structure

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