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Nucleation during solidification in multi-component alloys is a complexprocess that comprises the competition between different crystalline phases aswell as chemical composition and ordering. Here, we combine transitioninterface sampling with an extensive committor analysis to investigate theatomistic mechanisms during the initial stages of nucleation in$\text{Ni}_3\text{Al}$. The formation and growth of crystalline clusters fromthe melt are strongly influenced by the interplay between three descriptors:the size, crystallinity, and chemical short-range order of the emerging nuclei.We demonstrate that it is essential to include all three features in amulti-dimensional reaction coordinate to correctly describe the nucleationmechanism, where in particular the chemical short-range order plays a crucialrole in the stability of small clusters. The necessity of identifyingmulti-dimensional reaction coordinates is expected to be of key importance forthe atomistic characterization of nucleation processes in complex,multi-component systems.

Identification of a Multi-Dimensional Reaction Coordinate for Crystal Nucleation in $\text{Ni}_3\text{Al}$