ELECTRONIC-STRUCTURE OF THE CARBIDE PHASE FE4-YALYCX

Electronic structure calculations for two clusters (containing 29 atom s) of carbide phase Fe4-yAlyCx have been carried out using the multipl e-scattering waves method (X(alpha)-SW). Total densities of states (DO S) have been obtained and electron density maps in the (100) and (110) planes have been plotted. An increase in hybridization between p-elec trons of Al and d-electrons of Fe was established at higher aluminium concentrations. The enhanced number of Al atoms leads to the strengthe ning of interaction in the 180 degrees C-Fe-C configuration. Calculate d values of the Mossbauer shifts agree well with the experimental data .