Metropolis Monte-Carlo simulation of segregation in Fe–Cr alloys

In this work, the Metropolis Monte Carlo method within the isothermal–isobaric statistical ensemble, employing a two-band empirical many-body potential, is used to investigate segregation at free surfaces, on dislocations and on interstitial-type dislocation loops in bcc Fe95Cr5 and Fe90Cr10 alloys at various temperatures. In Fe90Cr10 with increase of temperature, a smooth transition from coexistence of α and α′ phases to α solid solution is established in the bulk. For both alloys, strong Cr depletion occurs near the free surface layers, while Cr enrichment is found at interstitial dislocation loops and edge dislocations. No significant enrichment was observed in the core of ½〈1 1 1〉 screw dislocations.