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.
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Authors | Xu Zhang, Gang Lu |
Journal | Journal 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 |
PMID | 23360808
(Publication Type: Journal Article, Research Support, U.S. Gov't, Non-P.H.S.)
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Chemical References |
- Alloys
- Ferric Compounds
- Chromium
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Topics |
- Alloys
(chemistry)
- Chromium
(chemistry)
- Computer Simulation
- Ferric Compounds
(chemistry)
- Magnetic Phenomena
- Quantum Theory
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