Theoretical evidence of the compositional threshold behavior of FeCr surfaces

• Usingfirst-principles quantum-mechanical theory, we demonstrate that the surface chemistry ofFe-Cr alloys follows the peculiar threshold behavior characteristic of ferriticstainless steels. We find that in dilute alloys the surfacesare covered exclusively by Fe, whereas for bulk Cr concentrationabove ~10% the Cr-containing surfaces become favorable. The two distinctlydissimilar surface regimes appear as a consequence of two competingmagnetic effects: the magnetically induced immiscibility in bulk Fe-Cr alloysand the stability of magnetic surfaces.

Nyckelord

ab initio calculations

chromium alloys

dilute alloys

ferromagnetic materials

iron alloys

solubility

surface chemistry

surface composition

surface magnetism

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