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Segregation of Cr impurities at bcc iron surfaces: First-principles calculations

Segregation of Cr impurities at bcc iron surfaces: First-principles calculations,10.1103/PhysRevB.78.113403,Physical Review B,Adam Kiejna,Elwira Wacho

Segregation of Cr impurities at bcc iron surfaces: First-principles calculations  
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The segregation of Cr impurities placed in different layers at four low-index iron surfaces is studied from first principles in the dilute limit of Cr concentration. The surface segregation depends strongly on the surface orientation. For a single Cr atom in the computational cell, configurations with Cr atom in the outer surface layers are found to be unfavorable. However, for higher bulk Cr concentration, the Cr-enriched surfaces are predicted. The magnetic moment on the Cr-solute atoms in surface layers is much increased and follows the trend observed for the Fe-host atoms.
Journal: Physical Review B - PHYS REV B , vol. 78, no. 11, 2008
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