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 Birch-Murnaghan equation of state. The calculated ground-state 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 ω-phase 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-

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