COMPUTER-SIMULATION OF THE ELECTRONIC-STRUCTURE OF THE FE(4-Y)AL(Y)C CARBIDE PHASE IN ITS PARAMAGNETIC AND FERROMAGNETIC STATES

An understanding of the magnetic properties of the Fe4-yAlyCx carbide phase is important for cheap magnet production. A quantum-mechanical i nvestigation of the Fe-Al-C electronic structure has been carried out using the Multiple-Scattering Waves method (SW-X(alpha)). Two clusters of the unit cell were chosen in its para- and ferromagnetic chemical arrangements. The total and atomic partial densities-of-states (DOS) w ere analyzed. Valence electron density maps have been plotted in the f ollowing crystallographic planes: (100), (110), (111). The strength of p-d bond hybridization resulting from the replacement of Fe atoms by Al atoms was found from the density distributions.