Thermodynamic properties of titanium from ab initio calculations Academic Article uri icon


  • Abstract The lattice parameters, lattice stability and phonon dispersion curves of five proposed phases of Ti: α, β, γ, δ and ω are investigated within density functional theory (DFT). It is found that the sequence of high pressure phases at zero temperature is $\alpha\to\omega\to\gamma\to\delta\to\beta $ with the δ and β phases becoming degenerate at high pressure. However, the γ phase may be unstable as is reflected by the existence of imaginary values in the phonon spectra. The results of the DFT calculations are employed to estimate the entropy and free energies of the α and ω phases. It is found that converged phonon calculations lead to an entropy difference which is much smaller than previous estimates, and a much steeper $\alpha-\omega $ phase transition line.

publication date

  • January 1, 2015