Volume 60, Number 2, October 2002
|Page(s)||248 - 254|
|Section||Condensed matter: structure, mechanical and thermal properties|
|Published online||01 October 2002|
Tight-binding study of high-pressure phase transitions in titanium: Alpha to omega and beyond
Center for Computational Materials Science, Naval Research Laboratory Washington, D.C. 20375-5345, USA
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 γ phase of titanium. Our parameters were adjusted to accurately describe the αTi-ωTi phase transition, which is misplaced by density-functional calculations. We find a transition from ωTi to γTi 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 ωTi-γTi phase transition, but will instead predict a transition from ωTi to the bcc βTi phase.
PACS: 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
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