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First-Principles Study of Structural and Defect Properties in FeCo Intermetallics

Published online by Cambridge University Press:  26 February 2011

M. Krcmar ,
C. L. Fu  and
J. R. Morris
M. Krcmar
Affiliation:
Metals and Ceramics Division, ORNL, Oak Ridge, TN 37831–6114
C. L. Fu
Affiliation:
Metals and Ceramics Division, ORNL, Oak Ridge, TN 37831–6114
J. R. Morris
Affiliation:
Metals and Ceramics Division, ORNL, Oak Ridge, TN 37831–6114
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Abstract

Employing ab-initio calculations and statistical thermodynamic modeling, we investigated the structural stability, defect energies, and ordering of B2 FeCo intermetallics. We find that FeCo in the B2 structure is a marginally stable and weakly ordered system, with a high density of antisite defects on both sublattices and low APB energies for the <111> slip on both {110} and {112} planes. The structural stability of B2 FeCo is very sensitive to the change in local atomic environment, as the system transforms to a lower-symmetry L10 phase under the effects of reduced dimensionality or applied shear stress. We suggest that internal stresses near dislocation cores might be closely connected with the intrinsic brittleness of ordered FeCo, as it is likely to induce a local structural transformation from the B2 structure to the L10 structure.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 842: Symposium S – Integrative and Interdisciplinary Aspects of Intermetallics , 2004 , S1.4
Copyright
Copyright © Materials Research Society 2005

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References

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