Hyperfine interaction parameters in Fe 28Al 72: 57Fe mossbauer spectroscopy and ab initio study

Abstract

The paper discusses a theoretical model that associates the shape of the Mössbauer spectrum with the con guration of atoms in local surroundings of the Mössbauer nuclide. Using the model we analyse the Mössbauer spectra of Fe72Al28 alloys after various heat treatments. Basing on the model calculations the hyper ne structure parameters describing an e ect of an Al atom in the rst and the second coordination shell of 57Fe atom are evaluated. Using these parameters the values of hyper ne magnetic eld and isomers shift for the atomic con gurations present in stoichiometric Fe3Al are estimated and compared with the results of ab initio calculations.