Ab initio study of phase stability of NaZr{sub 2}(PO{sub 4}){sub 3} under pressure

Journal Article · Mon May 23 04:00:00 EDT 2016 · AIP Conference Proceedings

DOI:https://doi.org/10.1063/1.4947625· OSTI ID:22606239

Chinnappan, Ravi; Kaur, Gurpreet; Panigrahi, B. K. ^[1]

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1. Materials Physics Division, Indira Gandhi Centre for Atomic Research, Kalpakkam-603102 (India)

The elastic constants of NaZr{sub 2}(PO{sub 4}){sub 3} were computed as a function of pressure through Density Functional Theory calculations. The behavior of elastic constants show that the rhombohedral (R-3c) NaZr{sub 2}(PO{sub 4}){sub 3} becomes unstable above 8 GPa and is driven by softening of C{sub 44} through one of the Born stability criteria. High pressure equation of state and enthalpy show further that the ambient rhombohedral (R-3c)) NaZr{sub 2}(PO{sub 4}){sub 3} transforms first to another rhombohedral (R3) phase and subsequently to LiZr{sub 2}(PO{sub 4}){sub 3}-type orthorhombic phase at pressures above 6 and 8 GPa respectively which are in agreement with recent X-ray diffraction study.

• OSTI ID: 22606239
• Journal Information: AIP Conference Proceedings, Journal Name: AIP Conference Proceedings Journal Issue: 1 Vol. 1731; ISSN APCPCS; ISSN 0094-243X
• Country of Publication: United States
• Language: English

Related Subjects

75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
COMPUTERIZED SIMULATION
DENSITY
DENSITY FUNCTIONAL METHOD
ENTHALPY
EQUATIONS OF STATE
ORTHORHOMBIC LATTICES
PHASE STABILITY
PHOSPHATES
PRESSURE DEPENDENCE
PRESSURE RANGE GIGA PA
SODIUM COMPOUNDS
SODIUM PHOSPHATES
TRIGONAL LATTICES
X RADIATION
X-RAY DIFFRACTION
ZIRCONIUM COMPOUNDS
ZIRCONIUM PHOSPHATES