The effect of Nb
on the crystal structures and electronic mechanism
of martensitic transformation in Ni
50
Ti
50–
x
Nb
x
alloys is investigated
by first principles. The lattice parameters, the formation energy,
the middle eigenvalue of the transformation stretch tensor (λ
2
), and the energy difference between the parent and martensite
(Δ
E
) as a function of Nb content
x
(
x
= 0, 2.08, 6.25, 8.33, 10.42, 12.5, 18.75) are
calculated. Lattice parameters increase with the increase of Nb content.
The formation energies of the parent B2 phase, martensite orthorhombic
B19, and monoclinic B19′ increase with the increase of Nb content.
It is also found that at ≤10.42 at. % Nb, the martensite stable
phase is monoclinic structure B19′; at >10.42 at. % Nb,
the
orthorhombic crystal structure B19 is formed. The energy difference
between the parent and martensite means that the transformation temperature
decreases with increasing Nb concentration at Nb ≤ 10.42 at.
% and increases at >10.42 at. % Nb. The λ
2
of
the
NiTiNb alloys have the same value of about 0.95 with low Nb content.
Furthermore, the electronic structure mechanisms behind the martensitic
transformations are discussed in detail based on the density of states.