V2O5 phase diagram revisited at high pressures and high temperatures

Balog, Paul; Orosel, Denis; Čančarević, Ž.; Schön, Christian; Jansen, Martin

doi:10.1016/j.jallcom.2006.04.042

Cited by 71 publications

(55 citation statements)

References 30 publications

(86 reference statements)

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“…We now discuss the possibility of polyamorphism in another compound (V 2 O 5 ) with a network structure. Several high-pressure and high-temperature studies have been carried out on V 2 O 5 and two structural phase transitions to high pressure polymorphs have been reported [26,27]. The ambient pressure α-phase has layered orthorhombic structure with corner and edge sharing VO 5 square pyramids.…”

Section: Resultsmentioning

confidence: 99%

“…Above 7 GPa the high-pressure monoclinic (β) phase consists of chains of quadruple units of edge-sharing VO 6 octahedra along b-axis [26]. A transition to another monoclinic phase (δ) has also been identified above 15 GPa [27]. Diamond-anvil cell based Raman and X-ray diffraction measurements have revealed only the α-β transition occurring around 6-7 GPa [28,29].…”

Section: Resultsmentioning

confidence: 99%

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Polyamorphism in network structures

Arora

2012

J. Phys.: Conf. Ser.

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Abstract. Reports of high-density amorphous forms of ice, quartz and Si have intensified the search for amorphous polymorphs in other systems. The network structures that exhibit pressure-induced amorphization are interesting from the point of view of polyamorphism. Recent in-situ high pressure Raman scattering and synchrotron x-ray diffraction studies on negative thermal expansion material zirconium tungstate have revealed an amorphous to amorphous transition at 19 GPa. The transition was identified for the discontinuities in the structural parameters such as position and height of the first peak of the structure factor and that in the tungstate internal vibrational mode frequency. Another compound, vanadium pentaoxide that forms a glass during melt-quenching, is also found to turn amorphous at 40 GPa, pointing to a possibility of polyamorphism.

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Section: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

Polyamorphism in network structures

Arora

2012

J. Phys.: Conf. Ser.

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“…The calculations in the present study are performed using the optimized minimum energy structures while the previous calculations [51][52][53] were performed at experimental fixed volumes. 40,93 .…”

Section: Discussionmentioning

confidence: 99%

“…Orthorhombic, α-V 2 O 5 is studied under high pressure by various experimental techniques like XRD 40,41,43,92,93 , neutron powder diffraction 94 , high-resolution transmission electron microscopy 94 spectroscopic 93,95 and theoretical ab-initio density functional theory 41,72,96 (DFT) [25] etc. Raman spectra and density functional calculations 72 The microscopic mechanism of phase transition from α to β phase studied using density functional theory approach 96 and structure is found to be independent of the synthesis method 92 .…”

Section: E High Pressure Study Of V 2 Omentioning

confidence: 99%

Anomalous lattice behavior of vanadium pentaoxide (V₂O₅): X-ray diffraction, inelastic neutron scattering and ab initio lattice dynamics

Singh

Gupta

Mishra

et al. 2017

Phys. Chem. Chem. Phys.

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We present the structural and dynamical studies of layered vanadium pentaoxide (V 2 O 5 ). The temperature dependent X-ray diffraction measurements reveal highly anisotropic and anomalous thermal expansion from 12 K to 853 K. The results do not show any evidence of structural phase transition or decomposition of α-V 2 O 5 , contrary to the previous transmission electron microscopy (TEM) and electron energy loss spectroscopy (EELS) experiments. The inelastic neutron scattering measurements performed up to 673 K corroborate the result of our X-ray diffraction measurements. The analysis of the experimental data is carried out using ab-initio lattice dynamics calculation. The important role of van der-Waals dispersion and Hubbard interactions on the structure and dynamics is revealed through the abinitio calculations. The calculated anisotropic thermal expansion behavior agrees well with temperature dependent X-ray diffraction. The mechanism of anisotropic thermal expansion and anisotropic linear compressibility is discussed in terms of calculated anisotropy in Grüneisen parameters and elastic coefficients. The calculated Gibbs free energy in various phases of V 2 O 5 is used to understand the high pressure and temperature phase diagram of the compound. Softening of elastic constant (C 66 ) with pressure suggests a possibility of shear mechanism for α to β phase transformation under pressure.

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“…Filonenko et al [5] [6] studied properties under a high temperature and pressure conditions and found two new isomers, namely, HPP1 and HPP2. Balog et al [7] performed further studies on V 2 O 5 at high temperature and pressure conditions (1500°C, 29 GPa) and confirmed that HPP1 and HPP2 are β-V 2 O 5 and B-V 2 O 5 , respectively. Moreover, the numerous excellent electrical, optical, and physical-chemical properties of M 2 O 5 have encouraged theoretical and experimental investigations of these compounds [8][9][10][11][12][13][14][15][16][17][18][19].…”

Section: Introductionmentioning

confidence: 89%

Electronic structures, elastic and optical properties of M2O5 (M = V, Nb, Ta)

Chen

et al. 2016

Sci. China Mater.

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The electronic structures, elastic properties, minimum thermal conductivity at high temperature, and optical properties of three monoclinics, namely, δ-V2O5, ζ-Nb2O5, and B-Ta2O5, are examined using the density-functional theory plane-wave method. Studies have indicated that bonds between the atoms of M2O5 (M = V, Nb, Ta) include covalent and ionic bonds. Good mechanical properties, high hardness, and high ductility tend to increase in the sequence of ζ-Nb2O5→B-Ta2O5→δ-V2O5. The elastic anisotropy of these three materials is significant. The three monoclinics have low minimum thermal conductivity at high temperature. The three-dimensional thermal conductivity diagram of the Clark model based on Young's modulus in each crystal orientation is anisotropic. In terms of optical properties, the static dielectric constants of δ-V2O5, ζ-Nb2O5, and B-Ta2O5 are 7.89, 4.78, and 4.01, respectively. δ-V2O5 exhibits better absorption of light with longer wavelengths; the absorption wavelength extends to 614 nm. In the infrared and visible spectral regions, the reflectivity and refractivity of δ-V2O5 are larger than those of ζ-Nb2O5 and B-Ta2O5. In the region with a wavelength of less than 394 nm, ζ-Nb2O5 and δ-V2O5 exhibit the maximum and minimum refractivity, respectively. Moreover, the loss function of M2O5 in the visible light region is extremely low; a maximum value is found between 6.00 and 17.00 eV.

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V2O5 phase diagram revisited at high pressures and high temperatures

Cited by 71 publications

References 30 publications

Polyamorphism in network structures

Polyamorphism in network structures

Anomalous lattice behavior of vanadium pentaoxide (V₂O₅): X-ray diffraction, inelastic neutron scattering and ab initio lattice dynamics

Electronic structures, elastic and optical properties of M2O5 (M = V, Nb, Ta)

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V2O5 phase diagram revisited at high pressures and high temperatures

Cited by 71 publications

References 30 publications

Polyamorphism in network structures

Polyamorphism in network structures

Anomalous lattice behavior of vanadium pentaoxide (V2O5): X-ray diffraction, inelastic neutron scattering and ab initio lattice dynamics

Electronic structures, elastic and optical properties of M2O5 (M = V, Nb, Ta)

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Anomalous lattice behavior of vanadium pentaoxide (V₂O₅): X-ray diffraction, inelastic neutron scattering and ab initio lattice dynamics