Open AccessEmpirical tight-binding model for titanium phase transformations
Author(s) -
Dallas R. Trinkle,
Matthew D. Jones,
Richard G. Hennig,
Sven P. Rudin,
R. C. Albers,
John W. Wilkins
Publication year - 2006
Publication title -
physical review b
Language(s) - English
Resource type - Journals
eISSN - 1538-4489
pISSN - 1098-0121
DOI - 10.1103/physrevb.73.094123
Subject(s) - tight binding , eigenvalues and eigenvectors , transferability , density functional theory , transformation (genetics) , phase (matter) , titanium , binding energy , computational chemistry , materials science , physics , electronic structure , chemistry , quantum mechanics , mathematics , statistics , biochemistry , logit , metallurgy , gene
For a previously published study of the titanium hcp (alpha) to omega (omega)transformation, a tight-binding model was developed for titanium thataccurately reproduces the structural energies and electron eigenvalues fromall-electron density-functional calculations. We use a fitting method thatmatches the correctly symmetrized wavefuctions of the tight-binding model tothose of the density-functional calculations at high symmetry points. Thestructural energies, elastic constants, phonon spectra, and point-defectenergies predicted by our tight-binding model agree with density-functionalcalculations and experiment. In addition, a modification to the functional formis implemented to overcome the "collapse problem" of tight-binding, necessaryfor phase transformation studies and molecular dynamics simulations. Theaccuracy, transferability and efficiency of the model makes it particularlywell suited to understanding structural transformations in titanium.Comment: 9 pages, 8 figures, 5 table
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