Interdiffusion in B2 Type Intermetallic Compound FeAl under High Pressures

Nakamura, Ryusuke; Yamazaki, Yoshihiro; Iijima, Yoshiaki

doi:10.2320/matertrans.44.78

Cited by 9 publications

(1 citation statement)

References 19 publications

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“…Defect and diffusion behavior of Fe-Al alloys have been studied experimentally 2,[11][12][13][14][15] and theoretically [16][17][18][19][20][21] . Fu et al 18 performed ab initio calculations for the binding energies to make di-vacancy in stoichiometric B2-FeAl.…”

Section: Introductionmentioning

confidence: 99%

Ab initio investigations of point and complex defect structures in B2-FeAl

Sözen¹,

Hickel²,

Neugebauer³

2021

Preprint

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In this work we have studied the defect structure and corresponding defect concentration investigations through the theoretical, experimental and computational works on B2-type Fe-Al alloys. We have used ab initio framework in order to investigate the defect structure. To have a proper explanation for high defect concentration in B2-FeAl, we did not confine with point defect, but extend the work on defect complexes. The possible defect formation energies were calculated with the dependence of chemical potential and carefully investigated against supercell size and the effect of magnetism. The calculations revealed that the double Fe antisite at Fe rich condition, the single Fe vacancy at intermediate region (i.e in the stoichiometry) and the double Al antisite is the dominant defect close to Al rich condition, where mainly Al rich region was unstable. From the obtained defect formation energies, defect concentrations were calculated at different temperatures with respect to Al concentration for B2-FeAl. It has been found that increasing Al content and temperature gradually leads to increase in the vacancy content. It has also seen that the dominant defect for all temperature ranges was the single Fe vacancy at the exact stoichiometry and the highest single Fe vacancy content detected with 1.6 % at 1450 K.

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