6533b851fe1ef96bd12a9a47
RESEARCH PRODUCT
High-pressure lattice-dynamics of NdVO4
Daniel ErrandoneaPlácida Rodríguez-hernándezA. K. TyagiFrancisco Javier ManjónSrungarpu N. AcharyV. K. PanchalAlfonso Muñozsubject
Phase transitionThermodynamics02 engineering and technologyEspectroscopia01 natural sciencessymbols.namesakeAb initio quantum chemistry methodsPhase (matter)0103 physical sciencesGeneral Materials Science010306 general physicsChemistryGeneral Chemistry021001 nanoscience & nanotechnologyCondensed Matter PhysicsCrystallographyHigh pressurePhase transitionsMonaziteHigh pressureFISICA APLICADARaman spectroscopysymbolsAb initio calculations0210 nano-technologyRaman spectroscopyAlta presiónMonoclinic crystal systemZircondescription
High-pressure Raman-scattering measurements and ab initio calculations on NdVO4 have been carried out up to 30 GPa. Our combined experimental and theoretical study confirms that beyond 5.9 GPa NdVO4 undergoes an irreversible zircon to monazite transition. The coexistence of zircon and monazite phases is experimentally observed up to ~8 GPa (which agrees with the theoretical transition pressure), stabilizing the monazite phase as a single phase around 10 GPa. Calculations additionally predict the existence of a second high-pressure phase transition at 12.4 GPa. This reversible phase transition has been experimentally observed beyond 18.1 GPa and remains stable up to 30 GPa. The post-monazite phase is predicted to have a monoclinic structure isomorphic to the BaWO4-II type structure. The calculated structure for the three polymorphs of NdVO4 is reported and the pressure dependence of their Raman modes is discussed.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2017-01-01 |