Titanium metal at high pressure: Synchrotron experiments and ab initio calculations
Abstract
The high pressure behavior of titanium metal is investigated experimentally using angle dispersive synchrotron x-ray diffraction as well as theoretically using ab initio electronic structure methods. Our calculations predict a direct ω to bcc transformation around 80 GPa without any intermediate crystal phases. The β' (bcc-structure) Ti phase was experimentally observed to coexist with the ω phase at pressures between 40 and 80 GPa on compression at ambient temperature. High-temperature treatment at 80 GPa results in a formation of a new η phase with a monoclinically distorted bcc structure. On decompression the η phase transforms to the pure β' phase.
- Publication:
-
Physical Review B
- Pub Date:
- May 2004
- DOI:
- 10.1103/PhysRevB.69.184102
- Bibcode:
- 2004PhRvB..69r4102A
- Keywords:
-
- 62.50.+p;
- 61.66.Bi;
- 64.30.+t;
- 64.70.Kb;
- High-pressure and shock wave effects in solids and liquids;
- Elemental solids;
- Equations of state of specific substances;
- Solid-solid transitions