Abstract: By using molecular dynamics computer simulation at atomic level, the effects of single dislocation and dipole dislocations on nucleation and growth of martensitic transformation have been studied. It was found that only the location of tension or compression stress fields of the dislocations are favorable for martensite nucleation in NiAl alloy and the dislocations can move to accommodate partly the transformation strain during the nucleation and growth of martensite. Combined with the molecular dynamics simulation, a two dimensional simulation for martensite morphology based on a dislocation model has been performed. Many factors related to martensitic transformation were considered, such as supercooling, interface energy, shear strain, normal strain and hydrostatic pressure. Different morphologies of martensites, similar to lath, lenticular, thin plate, couple-plate and lenticular couple-plate martensites observed in Fe-C and Fe-Ni-C alloys, were obtained.

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