6533b85efe1ef96bd12c07ab
RESEARCH PRODUCT
Pressure-induced phase transformation in zircon-type orthovanadate SmVO4from experiment and theory
Catalin PopescuJuan Angel SansS. RadescuAlfonso MuñozS. N. AcharyPlácida Rodríguez-hernándezAlka B. GargD. ErrandoneaAdish Tyagisubject
Diffraction86Materials scienceFOS: Physical scienceschemistry.chemical_elementThermodynamics02 engineering and technologyCrystal structure01 natural sciencesInstabilityPhysics::GeophysicsCondensed Matter::Materials Sciencechemistry.chemical_compoundAb initio quantum chemistry methodsPhase (matter)0103 physical sciencesGeneral Materials Science010306 general physicsCondensed Matter - Materials ScienceMaterials Science (cond-mat.mtrl-sci)021001 nanoscience & nanotechnologyCondensed Matter PhysicsSamariumchemistryScheelite0210 nano-technologyZircondescription
The compression behavior of zircon-type samarium orthovanadate, SmVO4, has been investigated using synchrotron-based powder x-ray diffraction and ab-initio calculations up to 21 GPa. The results indicate the instability of ambient zircon phase at around 6 GPa, which transforms to a high-density scheelite-type phase. The high-pressure phase remains stable up to 21 GPa, the highest pressure reached in the present investigations. On pressure release, the scheelite phase is recovered. Crystal structure of high-pressure phase and equations of state (EOS) for the zircon- and scheelite-type phases have been determined. Various compressibilities such as bulk, axial and bond, estimated from the experimental data are found to be in good agreement with the results obtained from theoretical calculations. Calculated elastic constants show that the zircon structure becomes mechanically unstable beyond the transition pressure. Overall there is good agreement between experimental and theoretical findings.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2016-01-06 | Journal of Physics: Condensed Matter |