AustralieFrV1, Main, Exploration, bibRecord, 008295

High-pressure structural behavior and equation of state of NaZnF3

Identifieur interne : 008295 ( Main/Exploration ); précédent : 008294; suivant : 008296

High-pressure structural behavior and equation of state of NaZnF3

Auteurs : Sergey Yakoviev [Australie] ; Maxim Avdeev [Australie] ; Mohamed Mezouar [France]

Source :

Journal of solid state chemistry : (Print) [ 0022-4596 ] ; 2009.

RBID : Pascal:09-0334620

Descripteurs français

Pascal (Inist)
- Haute pression, Equation état, Méthode fonctionnelle densité, Etude théorique, Calcul ab initio, Rayonnement monochromatique, Diffraction RX, Réseau orthorhombique, Effet pression, Transition phase, Simulation ordinateur, Simulation numérique, Enclume diamant, Perovskites, Rayonnement synchrotron, Structure cristalline, Groupe espace, Donnée expérimentale, Module compression, Anisotropie, Compressibilité, Méthode Rietveld, NaZnF3, 6430, 6166F, 7115M, 6220F.

English descriptors

KwdEn :
- Ab initio calculations, Anisotropy, Bulk modulus, Compressibility, Computerized simulation, Crystal structure, Density functional method, Diamond anvil, Digital simulation, Equations of state, Experimental data, High pressure, Monochromatic radiation, Orthorhombic lattices, Perovskites, Phase transitions, Pressure effects, Rietveld method, Space groups, Synchrotron radiation, Theoretical study, XRD.

Abstract

We report the results of density functional theory ab-initio calculations and monochromatic synchrotron X-ray diffraction study carried out for orthorhombic NaZnF₃ in the pressure range 0-40 GPa. Perovskite-to-postperovskite phase transition was anticipated by first-principles computations and then observed in high-pressure diamond anvil cell synchrotron diffraction experiment between 14 and 22 GPa. Above 25 GPa postperovskite structure (CaIrO₃ type, space group Cmcm) coexists with another phase, yet unidentified. On decompression, pure postperovskite-type structure was found to be stable down to 4GPa; below this pressure sample contained both perovskite and postperovskite modifications. Fit of experimental P-V data to the third-order Birch-Murnaghan equation of state gave bulk moduli, K_p,O 64.98±2.67 and 69.88±3.69GPa for perovskite and postperovskite modifications, respectively. Both phases demonstrated strong anisotropy of compressibility. For postperovskite NaZnF₃, the highest compression was observed along the direction perpendicular to the planes of ZnF₆ octahedra arrangement.

Affiliations:

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Le document en format XML

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<front><div type="abstract" xml:lang="en">We report the results of density functional theory ab-initio calculations and monochromatic synchrotron X-ray diffraction study carried out for orthorhombic NaZnF<sub>3</sub>
 in the pressure range 0-40 GPa. Perovskite-to-postperovskite phase transition was anticipated by first-principles computations and then observed in high-pressure diamond anvil cell synchrotron diffraction experiment between 14 and 22 GPa. Above 25 GPa postperovskite structure (CaIrO<sub>3</sub>
 type, space group Cmcm) coexists with another phase, yet unidentified. On decompression, pure postperovskite-type structure was found to be stable down to 4GPa; below this pressure sample contained both perovskite and postperovskite modifications. Fit of experimental P-V data to the third-order Birch-Murnaghan equation of state gave bulk moduli, K<sub>p,O</sub>
 64.98±2.67 and 69.88±3.69GPa for perovskite and postperovskite modifications, respectively. Both phases demonstrated strong anisotropy of compressibility. For postperovskite NaZnF<sub>3</sub>
, the highest compression was observed along the direction perpendicular to the planes of ZnF<sub>6</sub>
 octahedra arrangement.</div>
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High-pressure structural behavior and equation of state of NaZnF3

High-pressure structural behavior and equation of state of NaZnF3

Source :

Descripteurs français

English descriptors

Abstract

Links toward previous steps (curation, corpus...)

Le document en format XML

Pour manipuler ce document sous Unix (Dilib)

Pour mettre un lien sur cette page dans le réseau Wicri