Abstract
High-pressure Raman-scattering measurements and ab initio calculations on NdVO4 have been carried out up to 30GPa. Our combined experimental and theoretical study confirms that beyond 5.9GPa NdVO4 undergoes an irreversible zircon to monazite transition. The coexistence of zircon and monazite phases is experimentally observed up to ~8GPa (which agrees with the theoretical transition pressure), stabilizing the monazite phase as a single phase around 10GPa. Calculations additionally predict the existence of a second high-pressure phase transition at 12.4GPa. This reversible phase transition has been experimentally observed beyond 18.1GPa and remains stable up to 30GPa. 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.
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