Europhys. Lett., 60 (2) , pp. 248-254 (2002)
Tight-binding study of high-pressure phase transitions in titanium: Alpha to omega and beyondM. J. Mehl and D. A. Papaconstantopoulos
Center for Computational Materials Science, Naval Research Laboratory Washington, D.C. 20375-5345, USA
(Received 29 May 2002; accepted 7 August 2002)
We use a tight-binding total-energy method, with parameters determined from a fit to first-principles calculations, to examine the newly discovered phase of titanium. Our parameters were adjusted to accurately describe the Ti- Ti phase transition, which is misplaced by density-functional calculations. We find a transition from Ti to Ti at 102 GPa, in good agreement with the experimental value of 116 GPa. Our results suggest that current density-functional calculations will not reproduce the Ti- Ti phase transition, but will instead predict a transition from Ti to the bcc Ti phase.
62.50.+p - High-pressure and shock-wave effects in solids and liquids.
64.70.Kb - Solid-solid transitions.
61.66.Bi - Elemental solids.
© EDP Sciences 2002