Phase field dislocation dynamics modeling of shearing modes in Ni2(Cr,Mo,W)-containing HAYNES® 244® Superalloy

Density Functional Theory (DFT) calculations can determine planar defect energies and slip pathways that are present in ordered intermetallic systems used to strengthen Ni-based superalloys, but analytical models used to evaluate the strengthening effects of these phases often involve significant simplifying assumptions. Instead, Phase Field Dislocation Dynamics (PFDD) is a useful modeling tool that incorporates dislocation interactions with precipitates and slip pathways informed by DFT to determine how precipitate shearing might occur under applied stresses with improved accuracy over previous models. In this work, we apply PFDD to study precipitate shearing in HAYNES® 244®, a high strength Ni-based superalloy strengthened through a novel Ni₂(Cr, Mo, W) phase that has a low symmetry Body Centered Orthorhombic (BCO) crystal structure which complicates analysis of slip pathways. Through our modeling, we show the formation of and evolution of extended dislocations in the matrix and in the precipitates, the interaction of dislocations with the precipitates, and the formation of planar faults in the precipitate. A key aspect of incorporating the DFT determined slip pathway is the influence of the unstable fault energy and the asymmetry of the energy pathway on the strengthening aspect of the precipitate. The resulting critical strengths are compared to analytical models. The size, orientation, particle distance, and calculated slip pathway for the different variants in this system are all shown to have an important effect on the critical stress to shear these precipitates.