Molecular dynamics simulation of martensitic transformations in NiAl alloy using the modified embedded atom method

The martensitic transformations in NiAl alloys were studied using molecular dynamics simulations. The modified embedded atom method was used with the pseudo monoatomic potentials which included angular dependence of each atoms. The thermally induced B2 → 3R martensitic and 3R → B2 reverse martensitic transformations have been obtained in the present molecular dynamics simulations for the first time with a bulk (no surface) computational model. The transformation is accompanied by a twin in the 3R phase which leads to a lattice-invariant deformation and minimize the transformation strain energy. The concentration dependence of the transformation temperature for Ni x Al 1- x (0.58 < x < 0.69) alloys have been observed.