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A pseudopotential density functional theory study of native defects and boron impurities in FeAl

Latham, CD, Öberg, S, Briddon, PR and Louchet, F (2006) A pseudopotential density functional theory study of native defects and boron impurities in FeAl Journal of Physics: Condensed Matter, 18 (39). pp. 8859-8876.

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Abstract

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.

Item Type: Article
Authors :
AuthorsEmailORCID
Latham, CDUNSPECIFIEDUNSPECIFIED
Öberg, SUNSPECIFIEDUNSPECIFIED
Briddon, PRUNSPECIFIEDUNSPECIFIED
Louchet, FUNSPECIFIEDUNSPECIFIED
Date : 4 October 2006
Identification Number : https://doi.org/10.1088/0953-8984/18/39/016
Related URLs :
Depositing User : Symplectic Elements
Date Deposited : 28 Mar 2017 14:13
Last Modified : 28 Mar 2017 14:13
URI: http://epubs.surrey.ac.uk/id/eprint/741320

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