Ab initio -informed phase-field modeling of dislocation core structures in equal-molar CoNiRu multi-principal element alloys

Abstract In this work, selecting the equal-molar CoNiRu multi-principal element alloy (MPEA) as a model material, we study dislocation core structures starting from first principles. We begin by sifting through all possible configurations to find those corresponding to elastic stability and energetically favored face-centered cubic (fcc) phases and, then, for these configurations, employ a phase field-based model to predict the extent of dislocations lying within them. The main findings are that for the fcc phase, (i) large variations in atomic configuration for the same chemical composition can cause significant changes in the generalized stacking fault energy surface and (ii) the dispersion in defect fault energies are chiefly responsible for substantial variations in the intrinsic stacking fault (ISF) widths of screw and edge dislocations. For instance, positive the ISF energy can vary by 10 times, with the lower values correlated with entirely Ni and Ru atoms and higher values with only Co and Ru atoms across the slip plane. Variations in lattice parameter and stiffness tensor accompany local differences in atomic configuration are also taken into account but shown to play a lesser role. We find that the dislocation can experience profound variations (3–7-fold changes) in its associated ISF width along its line, with the screw dislocation experiencing a greater variation than the edge dislocation (6.02–43.22 Å for the screw dislocation, and 19.6–62.62 Å for the edge dislocation). We envision that the ab initio -informed phase-field modeling method developed here can be readily adapted to MPEAs with other chemical compositions.