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An Empirical Tight-Binding Model for Titanium Phase Transformations | | D. R. Trinkle
; M. D. Jones
; R. G. Hennig
; S. P. Rudin
; R. C. Albers
; J. W. Wilkins
; | | Date: |
26 Feb 2005 | | Subject: | Materials Science | cond-mat.mtrl-sci | | Affiliation: | 1,2), M. D. Jones (2,3), R. G. Hennig , S. P. Rudin , R. C. Albers , J. W. Wilkins ( Materials and Manufacturing Directorate, Air Force Research Laboratory, Theoretical Division, Los Alamos National Laboratory, State University of New York, Buffalo, | | Abstract: | 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. | | Source: | arXiv, cond-mat/0502636 | | Services: | Forum | Review | PDF | Favorites | |
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