BARC/PUB/2020/0397

 
 

Pressure induced phase transitions in BaZr(PO4)2 studied using x-ray diffraction, Raman spectroscopy and first principles calculations

 
     
 
Author(s)

Varma, M.; Poswal, H. K.; Velaga, S.
(HP&SRPD)

Source

Journal of Applied Physics, 2020. Vol. 127 (13): Article no. 135902

ABSTRACT

Structural stability and polymorphic phase transitions in barium zirconium diorthophosphate, a technologically important compound consisting of the polyhedral framework structure, has been studied under high pressure (HP). With the combined study of x-ray diffraction (up to ∼12 GPa) and Raman spectroscopy at high pressure (up to ∼16 GPa), we observed three reversible pressure induced polymorphic phase transitions. The ambient phase transforms at a very low pressure (0.4 GPa) to a triclinic structure (HP-1 phase). Ambient and HP-1 phases coexist up to ∼2 GPa before transforming to the monoclinic HP-2 phase. Further, another transition is observed around ∼8GPa (HP-3). On complete release of pressure, the sample reverts to the ambient phase with traces of the HP-1 phase. First principles based phonon and structural relaxation calculations are used to compare experimental findings. This study establishes a polymorphic structural sequence in yavapaiite type compounds.

 
 
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