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Thermodynamic bulk phase diagrams have become the roadmap used by researchersto identify alloy compositions and process conditions that result in novelmaterials with tailored microstructures. Recent experimental studies show thatchanges in the alloy composition can drive not only transitions in the bulkphases present in a material, but also in the concentration and type of defectsthey contain. Defect phase diagrams in combination with density functionaltheory provide a natural route to study these chemically driven defects. Ourresults show, however, that direct application of thermodynamic approaches canfail to reproduce the experimentally observed defect formation. Therefore, weextend the concept to metastable defect phase diagrams to account for kineticlimitations that prevent the system from reaching equilibrium. We successfullyapplied this concept to explain the formation of large concentrations of planardefects in supersaturated Fe-Nb solid solutions and to identify in a jointstudy with experiments conditions in Mg-Al-Ca alloys for defect phaseoccurrence. The concept offers new avenues for designing materials withtailored defect structures.

Metastable defect phase diagrams as a tool to describe chemically driven defect formation: Application to planar defects