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Lookup NU author(s): Professor Patrick Briddon
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The structures and energies of point defects and point defect complexes in B 2 iron aluminium FeAl are calculated using a local density functional theory based method with large supercells. Particular emphasis is given to pseudopotential quality, choice of chemical potentials used to calculate defect formation energies, and how these are affected by magnetism. Both purely native defects and those containing boron atoms are considered. It is found that the relative stabilities of isolated point defects versus defect complexes depends on whether the material contains excess iron or aluminium. The situation in material containing boron is further complicated by the existence of iron borides in more than one form. We propose that the interaction between point defects, dislocations, and antiphase boundaries, where the local atomic environment has some similarities with antisite defects, also depends on the alloy composition. It is likely that these interactions are part of the underlying mechanism responsible for the unusual mechanical properties of iron aluminides. © IOP Publishing Ltd.
Author(s): Latham CD, Oberg S, Briddon PR, Louchet F
Publication type: Article
Publication status: Published
Journal: Journal of Physics: Condensed Matter
Year: 2006
Volume: 18
Issue: 39
Pages: 8859-8876
ISSN (print): 0953-8984
ISSN (electronic): 1361-648X
Publisher: Institute of Physics Publishing Ltd.
URL: http://dx.doi.org/10.1088/0953-8984/18/39/016
DOI: 10.1088/0953-8984/18/39/016
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