Molecular dynamics simulation of martensitic transformations in NiAl

Both thermally induced and stress-induced coherent nucleation and growth of an L10 martensitic phase have been examined and analyzed at the atomic level in molecular dynamics (MD) computer simulations of an ordered B2 NiAl lattice array using embedded atom method (EAM) interatomic potentials. Both heterogeneous and homogeneous nucleation are observed, the latter requiring an applied stress. The heterogeneous process occurs at ledge corners on stepped free surfaces and can be analyzed in terms of localized soft modes. The homogeneous nucleation can be understood as resulting from a strain spinodal instability which produces a morphology reminiscent of chemical spinodal decomposition. Self-accommodating martensite variants appear very early in the growth process, and all interfaces remain coherent with no detectable presence of dislocations in these early stages.