BARC/PUB/2002/0436

 
 

Stability of γ and ∂ phases in Ti at high pressures

 
     
 
Author(s)

Joshi, K. D.; Jyoti, G.; Gupta, S. C.; Sikka, S. K.
(HPPD)

Source

Physical Review-B, 2002. Vol. 65: Article no. 052106

ABSTRACT

Recently, Vohra and Spencer[ Phys. Rev. Lett.86, 3068(2001)] reported that titanium metal undergoes atransition from a hexagonal phase (ω) to an orthorhombic phase ,distorted hcp,γ phase  under a pressure of 116±4 GPa, from energy dispersive x-ray-diffraction measurements. Subsequent to this, very recently, Aka-hama et al.[ Phys. Rev. Lett.87, 275503,2001] also reported that titanium undergoes a transition to a ω phase from an γ phase, contrary to their earlier investigations showing a ω→β (bcc) transition in Ti at 140 GPa.Additionally, they reported another transition in Ti, a γ→δ (distorted bcc) transition around 140 GPa. This is unexpected, as the group-IVB elements are expected to undergo s-to-d electron transfer under pressure and thus mimic the transformation sequence α ( hcp)→ω→β shown by these elements with increasing numbers of d electrons on alloying with d -electron-rich neighbors. This structural sequence under pressure is well estab-lished for Zr and Hf. In the present work, we carry out total energy calculations employing the full-potential linear-augmented-plane wave method to examine the stability of the γ and δ phases with respect to the ω and β structures. Our analysis predicts at 0 K the ω phase transforms to a β phase via an intermediate γ phase,whereas at 300 K the ω phase transforms to ab structure directly and the γ phase becomes the most competitive metastable structure in the pressure range of the β-phase stability. The δ phase, however, is not at all stable at any compression. This suggests that the γ phase observed in the experiments is a metastable phase that could be formed due to the shear stresses present in the experiments, and that the ω→γ structural transition does not represent the phenomenon expected under hydrostatic conditions.

 
 
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