Thermal Stabilization of the HCP Phase in Titanium

Details Thermal Stabilization of the HCP Phase in Titanium Thermal Stabilization of the HCP Phase in Titanium

2003-05-14

arxiv.org/abs/cond-mat/0305331v1

Physics

Condensed Matter

Materials Science

Scientific paper

10.1103/PhysRevB.69.094117

We have used a tight-binding model that is fit to first-principles electronic-structure calculations for titanium to calculate quasi-harmonic phonons and the Gibbs free energy of the hexagonal close-packed (hcp) and omega crystal structures. We show that the true zero-temperature ground-state is the omega structure, although this has never been observed experimentally at normal pressure, and that it is the entropy from the thermal population of phonon states which stabilizes the hcp structure at room temperature. We present the first completely theoretical prediction of the temperature- and pressure-dependence of the hcp-omega phase transformation and show that it is in good agreement with experiment. The quasi-harmonic approximation fails to adequately treat the bcc phase because the zero-temperature phonons of this structure are not all stable.

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