High-pressure phase transitions of ScPO4 and YPO4

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ScPO4 and YPO4 with the tetragonal zircon-structure were studied at room temperature and pressures up to ∼50GPa. Pressure-induced phase transitions to the sheelite structure occur at 30 GPa for ScPO4 and 16.3 GPa for YPO4, respectively. In addition to the scheelite-type high-pressure phase, an intermediate phase with the monoclinic monazite-type structure formed during the phase transition process of YPO4. The high-pressure phases of ScPO4 and YPO4 are not quenchable on pressure release. The pressure dependence of the total energy of the different phases was calculated using density-functional method, and the results confirm the experimentally observed phase relations under pressure. Structural parameters and compressibility of each phase were determined by refinement of the x-ray diffraction patterns. The high-pressure phase of ScPO4 has a very large bulk modulus [376(8) GPa]. © 2009 The American Physical Society.

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Physical Review B - Condensed Matter and Materials Physics

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