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Issue 27, 2017
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Anomalous lattice behavior of vanadium pentaoxide (V2O5): X-ray diffraction, inelastic neutron scattering and ab initio lattice dynamics

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Abstract

We present structural and dynamical studies of layered vanadium pentaoxide (V2O5). 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-V2O5, 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 calculations. The important role of van der Waals dispersion and Hubbard interactions in the structure and dynamics is revealed through ab initio 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 the Grüneisen parameters and elastic coefficients. The calculated Gibbs free energy in various phases of V2O5 is used to understand the high pressure and temperature phase diagram of the compound.

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

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Publication details

The article was received on 24 Mar 2017, accepted on 16 Jun 2017 and first published on 16 Jun 2017


Article type: Paper
DOI: 10.1039/C7CP01904A
Citation: Phys. Chem. Chem. Phys., 2017,19, 17967-17984
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    Anomalous lattice behavior of vanadium pentaoxide (V2O5): X-ray diffraction, inelastic neutron scattering and ab initio lattice dynamics

    B. Singh, M. K. Gupta, S. K. Mishra, R. Mittal, P. U. Sastry, S. Rols and S. L. Chaplot, Phys. Chem. Chem. Phys., 2017, 19, 17967
    DOI: 10.1039/C7CP01904A

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