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First-principles temperature-dependent calculations on bcc and hcp Ti: a critical comparison with experimental data

Farnoosh Falsafi, ICAMS, Bochum, Germany

Mauro Palumbo, Ruhr-Universität Bochum, Bochum, Germany

Suzana Fries, Ruhr-Universität Bochum, Bochum, Germany

Time & Place
  • Date: 27.05.2013
  • Time:
  • Place: CALPHAD XLII, San Sebastian, Spain

Abstract

In this work we report the calculated results of phonons and thermophysical properties of pure α and β titanium. For this purpose the Quantum-Espresso suite was used as our firstprinciples plane-wave pseudopotential code; in which, Density Functional Theory (DFT) and Density Functional Perturbation Theory (DFPT) are implemented to determine phonons. Subsequently thermophysical properties are evaluated by thermodynamic integration using both the harmonic and quasiharmonic approximations [1]. Finally, the results of calculations are compared with experimental data.

[1] S. Baroni, P. Giannozzi, and E. Isaev, Reviews in Mineralogy & Geochemistry, 71:39-57 (2010)

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