Simulation of Early-stage Clustering in Ternary Metal Alloys Using the Phase Field Crystal Method

Abstract: Phase field crystal methodology is applied, for the first time, to study the effect of alloy composition on the clustering behavior of a quenched/aged supersaturated ternary Al alloy system. An analysis of the work of formation is built upon the methodology developed in Fallah {\it et al.} to describe the dislocation-mediated formation mechanisms of early clusters in binary alloys [Phys. Rev. B., DOI: 10.1103/PhysRevB.00.004100]. Consistent with the experiments, we demonstrate that the addition of Mg to an Al-1.1Cu alloy increases the nucleation rate of clusters in the quenched/aged state by increasing the effective driving force for nucleation, enhancing the dislocation stress relaxation and decreasing the surface energy associated with the Cu-rich Cu-Mg co-clusters. Furthermore, we show that it is thermodynamically favourable for small sub-critical clusters to have higher affinity for Mg than larger overcritical Cu-rich clusters, particularly depicting a two-stage clustering phenomenon.