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

2001/11/09 by M. J. Mehl, M. J Mehl, D. A. Papaconstantopoulos +1
Earth and Planetary Sciences · Materials Science · Physics and Astronomy · #High-pressure geophysics and materials #Shape Memory Alloy Transformations #Titanium Alloys Microstructure and Properties #cond-mat.mtrl-sci

paper · pdf · doi:10.1209/epl/i2002-00356-y

published as Europhysics Letters 60, 248 (2002) · 3 encapsulated Postscript figures, submitted to Phyical Review Letters

arxiv created 2001/11/09 · openalex publication_date 2002/10/01 · arxiv updated 2009/11/30 · openalex created_date 2016/06/24 · openalex updated_date 2026/07/30

Abstract

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.

Citations

• Finite strain isotherm and velocities for single‐crystal and polycrystalline NaCl at high pressures and 300°K
• Applications of a tight-binding total-energy method for transition and noble metals: Elastic constants, vacancies, and surfaces of monatomic metals
• Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation