NiTi

PHONON

K.Parlinski and M.Parlinska_Wojtan,
Lattice dynamics of NiTi austenite, martensite and R-phase
Phys.Rev., B, in print.

Crystal: Nickel titanium NiTi
Software: VASP ver. 4.3.3
Space groups: austenite (cubic, Pm-3m), R-phase (hexagonal, P3), martensite (monoclinic, P2_1/m)
Supercell: 16 atoms
Pseudopotentials: ultrasoft, GGA
k-points: 6x6x6.

Phonon dispersion relations of NiTi in austenite phase:

Phonon Dispersion Curves of NiTi in Pm-3m

Phonon dispersion relations of NiTi in R-phase:

Phonon dispersion relations of NiTi in martensite phase:

Phonon Dispersion Curves of NiTi in P2_1/m

Free energy of martensitic, unstable orthorhombic, and R-phase:

Free energy of martensitic, orthorhombic and R-phase

See:

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