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How Cr changes the dislocation core structure of α-Fe: the role of magnetism.

Abstract
Cr is a critical alloying element in ferritic steels and its effect on the dislocation core structure of α-Fe is examined computationally using a quantum mechanics/molecular mechanics method. We find that Cr can significantly change the dislocation core structure of Fe where magnetism plays a crucial role. The strain-dependent magnetic interaction between Cr and the host Fe atoms is responsible for the dislocation core structure. When Cr is at the tension side of the slip plane, the Cr-Fe magnetic interaction is repulsive, which lowers the dislocation energy and pins the dislocation. When Cr occupies the compression side of the slip plane, the Cr-Fe interaction is attractive which increases the dislocation energy and promotes the dislocation to break away from Cr.
AuthorsXu Zhang, Gang Lu
JournalJournal of physics. Condensed matter : an Institute of Physics journal (J Phys Condens Matter) Vol. 25 Issue 8 Pg. 085403 (Feb 27 2013) ISSN: 1361-648X [Electronic] England
PMID23360808 (Publication Type: Journal Article, Research Support, U.S. Gov't, Non-P.H.S.)
Chemical References
  • Alloys
  • Ferric Compounds
  • Chromium
Topics
  • Alloys (chemistry)
  • Chromium (chemistry)
  • Computer Simulation
  • Ferric Compounds (chemistry)
  • Magnetic Phenomena
  • Quantum Theory

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