Published online by Cambridge University Press: 26 February 2011
In molecular dynamics studies of 10,000 atom arrays of stoichiometric B2 NiAl containing a crack under external stress in Mode I loading, it has been observed that a martensitic transformation generally occurs (starting in the vicinity of the crack tip) prior to the generation of dislocations and/or the propagation of the crack. The martensitic phase appears to be 2H, in agreement with experimental observations of SIM at higher Ni compositions (62 at % Ni). The interatomic interactions used in the simulations were the Embedded Atom Method (EAM) potentials developed by Voter and Chen [1] for the Ni-Al alloy system.