Molecular dynamics simulation of the martensitic phase transformation in NiAl alloys.

Using molecular dynamics simulations with an embedded-atom interatomic potential, we study the effect of chemical composition and uniaxial mechanical stresses on the martensitic phase transformation in Ni-rich NiAl alloys. The martensitic phase has a tetragonal crystal structure and can contain multiple twins arranged in domains and plates. The transformation is reversible and is characterized by a significant temperature hysteresis. The magnitude of the hysteresis depends on the chemical composition and stress. We show that applied compressive and tensile stresses reduce and can even eliminate the hysteresis. Crystalline defects such as free surfaces, dislocations and anti-phase boundaries reduce the martensitic transformation temperature and affect the microstructure of the martensite. Their effect can be explained by heterogeneous nucleation of the new phase in defected regions.