Structural and mechanical properties of Fe–Al compounds: An atomistic study by EAM simulation

The structural properties, formation enthalpies, and mechanical properties of Fe-Al compounds (FeAl, Fe sub(2)Al, Fe sub(3)Al, FeAl sub(3), FeAl sub(3) and Fe sub(2)Al sub(5)) are studied by using embedded-atom method (EAM) which is acquired by Mobius lattice inversion. The potential is transferrabl...

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Bibliographic Details
Published in:Intermetallics 2014-09, Vol.52, p.86-91
Main Authors: Zhang, Chuan-Hui, Huang, Shuo, Shen, Jiang, Chen, Nan-Xian
Format: Article
Language:English
Subjects:
Aluminides
Ferrous alloys
Intermetallic compounds
Intermetallics
Iron
Iron aluminides
Iron compounds
Mathematical analysis
Mechanical properties
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Summary:The structural properties, formation enthalpies, and mechanical properties of Fe-Al compounds (FeAl, Fe sub(2)Al, Fe sub(3)Al, FeAl sub(3), FeAl sub(3) and Fe sub(2)Al sub(5)) are studied by using embedded-atom method (EAM) which is acquired by Mobius lattice inversion. The potential is transferrable and therefore does well for studying different Fe-Al compounds. The calculated lattice parameters and cohesive energies of Fe-Al compounds agree with the experimental and some EAM results. According to elastic constants restrictions, all the six Fe-Al compounds are mechanically stable. The calculated bulk moduli of the compounds increase with the increasing Fe concentration. Furthermore, results showed that FeAl, Fe sub(3)Al, FeAl sub(3), FeAl sub(2), Fe sub(2)Al sub(5) have lower ratios of shear modulus to bulk modulus and Fe sub(2)Al has higher ratio.
ISSN:0966-9795
DOI:10.1016/j.intermet.2014.04.002