Condensed Matter Physics, 2013, vol. 16, No. 3, p. 33703:16
DOI:10.5488/CMP.16.33703
arXiv:1310.1233
Title:
Density functional theory study of the α → ω martensitic transformation in titanium induced by hydrostatic pressure
Author(s):

M. Jafari
(Department of Physics, K.N. Toosi University of Technology, Tehran, Iran)
,


M. Nobakhti
(Department of Physics, K.N. Toosi University of Technology, Tehran, Iran)
,


H. Jamnezhad
(Department of Physics, K.N. Toosi University of Technology, Tehran, Iran)
,


K. Bayati
(Department of Physics, K.N. Toosi University of Technology, Tehran, Iran)

The martensitic α → ω transition was investigated in Ti under hydrostatic pressure.
The calculations were carried out using the density functional theory (DFT) framework in combination with the
BirchMurnaghan equation of state. The calculated groundstate properties of α and ω phases of Ti, their bulk
moduli and pressure derivatives are in agreement with previous experimental data. The lattice constants of α and ωphase at 0 K
were modeled as a function of pressure from 0 to 74 GPa and 0 to 119 GPa, respectively. It is shown that the lattice constants vary in a nonlinear
manner upon compression. The calculated lattice parameters were used to describe the α → ω transition and show that the phase
transition can be obtained at 0 GPa and 0 K.
Key words:
titanium, martenstic transition, hydrostatic pressure, Gibbs free energy, DFT calculation
PACS:
71.15.Mb, 71.20.Be, 05.70.Ce, 64.70.K
