First-principles analysis reveals that molybdenum segregation affects precipitate nucleation in grain boundaries, suggesting strain influences behavior.
High‐Mo super‐austenitic stainless steels exhibit pronounced Mo segregation along grain boundaries (GBs) during thermomechanical processing, promoting Mo‐rich precipitate formation during hot rolling. Atomic‐level understanding of the fundamental mechanisms governing this precipitation behavior is essential for material performance optimization. First‐principles calculations are employed to systematically investigate the segregation behavior in the Σ9 (114) GB region of fcc‐Fe, and strain effects on solute aggregation dynamics and precipitate nucleation are assessed. The results reveal that Mo preferentially segregates to specific sites within the Σ9 (114) GB, though the GB exhibits limited solute accommodation capacity. Progressive Mo segregation reduces GB cohesive strength, with incremental bond weakening correlating with Mo accumulation. Notably, Mo‐induced atomic size mismatch generates substantial lattice distortions. Applied microstrain enhances Mo aggregation by thermodynamically stabilizing segregation and altering local atomic environments. The interplay between solute clustering and strain‐induced distortions produces significant atomic displacements, creating localized strain fields conducive to precipitate nucleation via preferential phase formation pathways.
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Xu et al. (2025) studied this question.
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