Mössbauer Hyperfine Parameters of Fe-Al Alloys
The Fermi contact magnetic hyperfine field (BF) and isomer shift (IS) at the Fe site in bcc Fe-Al alloy for all possible configurations of the nearest neighbor (NN) atoms were calculated from first principles within the super-cell approach. The resulted BF and IS were averaged with the use of the probabilities of specific NN configurations for disordered and ordered alloys with B2 and DO3 superstructure taken from computer modeling. The calculated results agree very well with experimental data.
Keywordselectronic structure intermetallic alloys hyperfine parameters structure simulations
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