On the influence of Al-concentration on the fracture toughness of NiAl: microcantilever fracture tests and atomistic simulations

The mechanical properties of the stoichiometric B2 $β$-phase of NiAl are well established, however the effect of off-stoichiometric composition on the fracture toughness has not yet been systematically studied over the entire composition range of 40-50% Al. Here we use microbending tests on notched cantilever beams FIB-milled from NiAl single crystals with an aluminized as well as an oxidation-induced composition gradient to determine the influence of the Al concentration on the mechanical properties. The fracture toughness is maximal for the stoichiometric composition. It decreases with increasing Ni-content in the Ni-rich composition range, where plastic deformation is observed to accompany the fracture process. In contrast, no plasticity is observed in Al-rich NiAl, which shows a nearly concentration-independent, low fracture toughness. The theoretical fracture toughness according to Griffith, however, shows only a very weak composition dependence in both, the Ni- and Al-rich composition range. The differences in fracture toughness could furthermore not be explained solely based on the different hardening contributions of Ni-antisites in the Ni-rich and structural vacancies in the Al-rich crystals. Atomistic fracture simulations show that crack propagation in NiAl takes place by the nucleation and migration of kinks on the crack front. The low fracture toughness of Al-rich NiAl can thus be understood by the dual effect of structural vacancies as strong obstacles to dislocation motion and as source of crack front kinks.