High-pressure structural, elastic, and thermodynamic properties of zircon-type HoPO4 and TmPO4

Abstract

Zircon-type HoPO4 and TmPO4 have been studied by single-crystal x-ray diffraction and ab initio calculations. We report information on the influence of pressure on the crystal structure, and on the elastic and thermodynamic properties. The equation of state for both compounds is accurately determined. We have also obtained information on the polyhedral compressibility which is used to explain the anisotropic axial compressibility and the bulk compressibility. Both compounds are ductile and more resistive to volume compression than to shear deformation at all pressures. Furthermore, the elastic anisotropy is enhanced upon compression. Finally, the calculations indicate that the possible causes that make unstable the zircon structure are mechanical instabilities and the softening of a silent B1u mode.

arXiv comment43 pages, 11 figures, 4 tables

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Cited by in corpus (5)

• Recent progress on the characterization of the high-pressure behaviour of AVO4 orthovanadates
• Pressure impact on the stability and distortion of the crystal structure of CeScO3
• The high-pressure behavior of CaMoO4
• Experimental and theoretical study of SbPO4 under compression
• High-Pressure Monoclinic-Monoclinic Transition in Fergusonite-type HoNbO4