Tight-binding study of high-pressure phase transitions in titanium: alpha to omega and beyond

Details Tight-binding study of high-pressure phase transitions in titanium: alpha to omega and beyond Tight-binding study of high-pressure phase transitions in titanium: alpha to omega and beyond

2001-11-09

arxiv.org/abs/cond-mat/0111180v1

Europhysics Letters 60, 248 (2002)

Physics

Condensed Matter

Materials Science

3 encapsulated Postscript figures, submitted to Phyical Review Letters

Scientific paper

10.1209/epl/i2002-00356-y

We use a tight-binding total energy method, with parameters determined from a fit to first-principles calculations, to examine the newly discovered gamma phase of titanium. Our parameters were adjusted to accurately describe the alpha Ti-omega Ti phase transition, which is misplaced by density functional calculations. We find a transition from omega Ti to gamma 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 omega Ti-gamma Ti phase transition, but will instead predict a transition from omega Ti to the bcc beta Ti phase.

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