High-pressure structural study of the scheelite tungstates CaWO4 and SrWO4

Abstract

Angle-dispersive x-ray diffraction (ADXRD) and x-ray absorption near edge structure (XANES) measurements have been performed in the AWO4 tungstates CaWO4 and SrWO4 under high pressure up to approximately 20 GPa. Similar phase transitions and phase transition pressures have been observed for both tungstates using the two techniques in the studied pressure range. Both materials are found to undergo a pressure-induced scheelite-to-fergusonite phase transition under sufficiently hydrostatic conditions. Our results are compared to those found previously in the literature and supported by ab initio total energy calculations. From the total energy calculations we have also predicted a second phase transition from the fergusonite structure to a new structure identified as Cmca. Finally, a linear relationship between the charge density in the AO8 polyhedra of ABO4 scheelite-related structures and the bulk modulus is discussed and used to predict the bulk modulus of other materials, like zircon.

52 pages, 9 figure, 4 tables

References in corpus (4)

• Pressure-induced alpha-to-omega transition in titanium metal: A systematic study of the effects of uniaxial stress
• Effects of pressure on the local atomic structure of CaWO4 and YLiF4: Mechanism of the scheelite-to-wolframite and scheelite-to-fergusonite transitions
• High Pressure phase transitions in BaWO4
• Replica Symmetry Breaking and the Kuhn-Tucker Cavity Method in simple and multilayer Perceptrons

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