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AbstractAbstract
[en] Phase stability of NaZr2(PO4)3 has been studied through density functional theory calculations of elastic constants, equation of state and enthalpies. The changes in elastic constants as a function of pressure show that the ambient rhombohedral (R3-bar c) NaZr2(PO4)3 becomes unstable above 8 GPa and this instability is driven by a softening of C44 elastic constant through one of the Born stability criteria. High-pressure equation-of-state and enthalpy calculations further show that the ambient rhombohedral (R3-bar c) structure transforms first into another rhombohedral (R3) phase and subsequently to LiZr2(PO4)3-type orthorhombic phase at pressures above 6 and 8 GPa respectively which are in agreement with a recent X-ray diffraction study. Analysis of interatomic distances show that LiZr2(PO4)3-type orthorhombic structure allows for shorter Na–O and Zr–P bonds at high pressures which appears to enable strong bonding and stability. Calculated formation enthalpy and bulk modulus of the ambient phase of NaZr2(PO4)3 are found to be in reasonable agreement with the respective experimental values. (author)
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Journal Article
Journal
Indian Journal of Physics (Online); ISSN 0974-9845;
; v. 91(3); p. 277-286

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APPROXIMATIONS, CALCULATION METHODS, CRYSTAL LATTICES, CRYSTAL STRUCTURE, EQUATIONS, MECHANICAL PROPERTIES, OXYGEN COMPOUNDS, PHOSPHATES, PHOSPHORUS COMPOUNDS, PHYSICAL PROPERTIES, STABILITY, THERMODYNAMIC PROPERTIES, THREE-DIMENSIONAL LATTICES, TRANSITION ELEMENT COMPOUNDS, VARIATIONAL METHODS, ZIRCONIUM COMPOUNDS
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