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Density functional theory study of the {\alpha} --> {\omega} martensitic transformation in titanium induced by hydrostatic pressure
The martensitic {\alpha} --> {\omega} 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 {\alpha} and
{\omega} phases of Ti, their bulk moduli and pressure derivatives are in
agreement with the previous experimental data. The lattice constants of
{\alpha} and {\omega}-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 {\alpha} --> {\omega} transition and show
that the phase transition can be obtained at 0 GPa and 0 K.Comment: 6 pages, 5 figure
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