Ab initio thermodynamics investigation of titanium hydrides

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Ab initio thermodynamics investigation of titanium hydrides

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Publication Article, peer reviewed scientific
Title Ab initio thermodynamics investigation of titanium hydrides
Author(s) Olsson, Pär ; Blomqvist, Jakob ; Bjerkén, Christina ; Massih, Ali
Date 2015
English abstract
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.
DOI http://dx.doi.org/10.1016/j.commatsci.2014.10.029 (link to publisher's fulltext)
Publisher Elsevier
Host/Issue Computational Materials Science;
Volume 97
ISSN 0927-0256
Pages 263–275
Language eng (iso)
Subject(s) Titanium hydrides
Density functional theory
Research Subject Categories::NATURAL SCIENCES
Handle http://hdl.handle.net/2043/18005 (link to this page)

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