An Empirical Tight-Binding Model for Titanium Phase Transformations

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dc.creatorTrinkle, D. R.
dc.creatorJones, M. D.
dc.creatorHennig, R. G.
dc.creatorRudin, S. P.
dc.creatorAlbers, R. C.
dc.creatorWilkins, J. W.
dc.date2005-02-26
dc.date.accessioned2026-07-07T09:52:25Z
dc.date.available2026-07-07T09:52:25Z
dc.descriptionFor 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.
dc.description9 pages, 8 figures, 5 tables
dc.identifierhttps://arxiv.org/abs/cond-mat/0502636
dc.identifierhttp://arxiv.org/abs/cond-mat/0502636
dc.identifierPhys. Rev. B 73, 094123 (2006)
dc.identifierdoi:10.1103/PhysRevB.73.094123
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/165586
dc.subjectMaterials Science
dc.titleAn Empirical Tight-Binding Model for Titanium Phase Transformations
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