Phys. Rev. B 78, 113403 (2008) [4 pages]Segregation of Cr impurities at bcc iron surfaces: First-principles calculationsReceived 12 May 2008; revised 6 August 2008; published 4 September 2008 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. © 2008 The American Physical Society URL:
http://link.aps.org/doi/10.1103/PhysRevB.78.113403
DOI:
10.1103/PhysRevB.78.113403
PACS:
68.35.Dv, 75.50.Bb, 71.15.Nc
|
|
About | Terms and Conditions | Subscriptions | Search | Help
Use of the American Physical Society websites and journals implies that the user has read and agrees to our Terms and Conditions and any applicable Subscription Agreement. Physical Review®, Physical Review Letters®, Reviews of Modern Physics®, and Physical Review Special Topics® are trademarks of the American Physical Society.