An Empirical Tight-Binding Model for Titanium Phase Transformations

Details An Empirical Tight-Binding Model for Titanium Phase Transformations An Empirical Tight-Binding Model for Titanium Phase Transformations

2005-02-26

arxiv.org/abs/cond-mat/0502636v1

Phys. Rev. B 73, 094123 (2006)

Physics

Condensed Matter

Materials Science

9 pages, 8 figures, 5 tables

Scientific paper

10.1103/PhysRevB.73.094123

For a previously published study of the titanium hcp (alpha) to omega (omega) transformation, a tight-binding model was developed for titanium that accurately reproduces the structural energies and electron eigenvalues from all-electron density-functional calculations. We use a fitting method that matches the correctly symmetrized wavefuctions of the tight-binding model to those of the density-functional calculations at high symmetry points. The structural energies, elastic constants, phonon spectra, and point-defect energies predicted by our tight-binding model agree with density-functional calculations and experiment. In addition, a modification to the functional form is implemented to overcome the "collapse problem" of tight-binding, necessary for phase transformation studies and molecular dynamics simulations. The accuracy, transferability and efficiency of the model makes it particularly well suited to understanding structural transformations in titanium.

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