Published online by Cambridge University Press: 22 February 2011
The atomistic processes during fracture of NiAl are studied using a new embedded atom (EAM) potential to describe the region near the crack tip. To provide the atomistically modeled crack tip region with realistic boundary conditions, a coupled finite element - atomistic (FEAt) technique [1] is employed. In agreement with experimental observations, perfectly brittle cleavage is observed for the (110) crack plane. In contrast, cracks on the (100) plane either follow a zig-zag path on (110) planes, or emit dislocations. Dislocation generation is studied in more detail under mixed mode I/II loading conditions.