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    Assessing Thermochemical Properties of Materials through Ab initio Quantum-mechanical Methods: The Case of α-Al2O3

    228206_228206.pdf (1.716Mb)
    Access Status
    Open access
    Authors
    Erba, A.
    Maul, J.
    Demichelis, Raffaella
    Dovesi, R.
    Date
    2015
    Type
    Journal Article
    
    Metadata
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    Citation
    Erba, A. and Maul, J. and Demichelis, R. and Dovesi, R. 2015. Assessing Thermochemical Properties of Materials through Ab initio Quantum-mechanical Methods: The Case of α-Al2O3. Physical Chemistry Chemical Physics. 17 (17): pp. 11670-11677.
    Source Title
    Physical Chemistry Chemical Physics
    DOI
    10.1039/c5cp01537e
    ISSN
    1463-9076
    School
    Nanochemistry Research Institute
    URI
    http://hdl.handle.net/20.500.11937/24986
    Collection
    • Curtin Research Publications
    Abstract

    The thermochemical behavior of α-Al2O3 corundum in the whole temperature range 0–2317 K (melting point) and under pressures up to 12 GPa is predicted by applying ab initio methods based on the density functional theory (DFT), the use of a local basis set and periodic-boundary conditions. Thermodynamic properties are treated both within and beyond the harmonic approximation to the lattice potential. In particular, a recent implementation of the quasi-harmonic approximation, in the Crystal program, is here shown to provide a reliable description of the thermal expansion coefficient, entropy, constant-volume and constant-pressure specific heats, and temperature dependence of the bulk modulus, nearly up to the corundum melting temperature. This is a remarkable outcome suggesting α-Al2O3 to be an almost perfect quasi-harmonic crystal. The effect of using different computational parameters and DFT functionals belonging to different levels of approximations on the accuracy of the thermal properties is tested, providing a reference for further studies involving alumina polymorphs and, more generally, quasi-ionic minerals.

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