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HomeDefect and Diffusion ForumDefect and Diffusion Forum Vols. 233-234An Ab Initio Study of the Effects and Stability of...

An Ab Initio Study of the Effects and Stability of Vacancies, Antisites and Small Radius Atoms (B, C, N and O) in the B2-FeAl Structure

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Abstract:

Atomistic modeling based on Density Functional Theory (DFT) within the framework of the Generalized Gradient Approximation (GGA) is used to show the effects of defects such as vacancy, boron, carbon, nitrogen and oxygen substituting Fe or Al atoms in the B2-FeAl structure. The site preference of each type of defect is determined from a comparison of total energycalculations using a supercell structure, consisting of 16-atoms, within which each the various defects are introduced. The changes in lattice parameter and bulk modulus associated to the presence of the defects in the FeAl matrix are also studied.

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Defects and Diffusion in MetalsAn Annual Retrospective - VII

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Defect and Diffusion Forum (Volumes 233-234)

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87-96

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https://doi.org/10.4028/www.scientific.net/DDF.233-234.87

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December 2004

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A. Kellou, Thierry Grosdidier, H. Aourag

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Ab Initio Calculation, Atomic Defects, Electronic Properties, Iron Aluminide, Structural Defects

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