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Updated: Jul 9, 2025

Characterization of Thermal Transport in One-dimensional Solid Materials
Published on: January 26, 2014
Phase relations, thermal conductivity and elastic properties of ZrO2 and HfO2 polymorphs at high pressures and
Dinara N Sagatova1,2, Nursultan E Sagatov2,3, Pavel N Gavryushkin2,3
1Nikolaev Institute of Inorganic Chemistry, Novosibirsk, Russian Federation. sagatovadn@igm.nsc.ru.
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 → 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.
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