Modeling of Mode I crack-tip dislocation nucleation in three FCC materials: Ni, Cu and Al

An accurate estimation of the critical stress intensity factor for crack tip dislocation nucleation under Mode I loading is of great importance to determine whether a material is intrinsically ductile or not. Here, shear displacements and energy change at crack tip in FCC nickel, copper and aluminum are investigated during Mode I fracture process using atomistic simulations. In light of our simulation results, a new shear resistance model is formulated by a general Fourier expansion with coefficients identified by the computed energy curve. The new model involving the step formation energy which can be regarded as a new parameter and unstable stable stacking fault energy, reduces to Rice theory if no step exists. The criterion for nucleation is developed based on the idea that crack tip behaviors are controlled by the shear resistance and the maximum point serves as an obstacle to conquer. The predictions of the critical shear displacement corresponding to maximum shear resistance position and the critical nucleation energy show good agreement with simulation results. In addition, the new model can be further utilized to study the effect of complex stress state on Mode I crack tip dislocation nucleation.