6533b853fe1ef96bd12ad575
RESEARCH PRODUCT
High-pressure structural, elastic, and thermodynamic properties of zircon-type HoPO4 and TmPO4
Oscar GomisBarbara LavinaR. ErrandoneaPlácida Rodríguez-hernándezD. ErrandoneaAlfonso MuñozMarco Bettinellisubject
DiffractionZirconEquation of stateMaterials scienceEcuación de estadoThermodynamicsFOS: Physical sciences02 engineering and technologyCrystal structurezircon01 natural sciencesCondensed Matter::Materials ScienceAb initio quantum chemistry methods0103 physical sciencesGeneral Materials Science010306 general physicsAnisotropySofteningOrthophosphateCondensed Matter - Materials ScienceEquation of stateorthophosphateElastic propertiesMaterials Science (cond-mat.mtrl-sci)Difracción de rayos X021001 nanoscience & nanotechnologyCondensed Matter PhysicsCompression (physics)Cálculos ab initioX-ray diffractionHigh pressureFISICA APLICADAZirconioCompressibilityOrtofosfatosAb initio calculationselastic properties0210 nano-technologyPropiedades elásticasAlta presióndescription
[EN] Zircon-type holmium phosphate (HoPO4) and thulium phosphate (TmPO4) have been studied by single-crystal x-ray diffraction and ab initio calculations. We report 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 the zircon structure unstable are mechanical instabilities and the softening of a silent B-1u mode.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2017-01-01 |