DESCRIPCION DE CELDAS FCC PARA PELICULAS DELGADAS DE TiAlN POR METODOS COMPUTACIONALES.

In this paper fcc cells (face centered cubic ) type are described for the TiAlN compound, simulated in the Gaussian 98 software and presented in GaussianView 2.1, the lattice parameter was obtained from the diffraction patterns by means of the Rietveld method. For a total percentage of aluminum of 11,11%, of titanium of 37,04% and nitrogen 51,85%, the aluminum Atoms substitute atoms of Titanium in the cell, located in a randomized way, with two different distributions. It was evaluated the charge distributions, the electrons total density and the alpha and beta electrons density. It is observed that the cell possesses a coherent distribution of charges with the electronegatity of the present elements, the electrons total density is distributed continusly through the cell, the alpha and beta electrons density presents anomalous points due to the edge effect. [ABSTRACT FROM AUTHOR]