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  • 1.
    Olsson, Pär
    et al.
    Malmö högskola, Faculty of Technology and Society (TS).
    Blomqvist, Jakob
    Malmö högskola, Faculty of Technology and Society (TS).
    Bjerkén, Christina
    Malmö högskola, Faculty of Technology and Society (TS).
    Massih, Ali
    Malmö högskola, Faculty of Technology and Society (TS).
    Ab initio thermodynamics investigation of titanium hydrides2015In: Computational materials science, ISSN 0927-0256, E-ISSN 1879-0801, Vol. 97, p. 263-275Article in journal (Refereed)
    Abstract [en]

    We report the results of an ab initio -based density functional theory study of the thermodynamic and structural properties of titanium hydrides. The thermodynamic modelling contains contributions from both vibrational and electronic excitations to the free energy and is conducted using the quasi-harmonic approximation (QHA). The enthalpy, entropy and heat capacity are computed over a wide range of temperature (0≲T⩽1000 K) and found to concur well with available experimental data. The simulations show that the Debye temperature varies significantly with temperature below about 50 K demonstrating that the Debye model is too simplistic for thermodynamic modelling throughout the entire temperature spectrum. Comparing the Debye temperature from QHA with that calculated from low temperature elastic constants reveals limited agreement, which suggests that the actual frequency distribution characteristics do not comply with that of the Debye model. The calculated thermodynamic properties are found to show many similarities to those of zirconium hydrides, which are discussed.

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