Análisis computacional de películas de TiALN en un sistema cristalino FCC.

Abstract

FACE centerd cubil (FCC) type cells of TiAlN compound habe been simulated by the Gaussian 98 software and visualizad with Gaussian View 2.1. The cell pameter of this configuration was obtained by applying the Rietveld method to the X ray diffraction patterns (XRD). For a total amount of aluminium, titanium and nitrogen in the crystalline cell of 11.11%, 37.04% and 51.85% respectively; the atoms of aluminium replace those of titanium in the cell, by locating them in a random way with two different distributions. The charge distribution, total electron density and the density of alpha and beta electrons were evaluated. The charge distribution is coherent with the electronegativity of the present elements, the surface of total electron density is continous through the whole cell and the density of alpha and beta electrons shows anomalous points due to location of aluminium atoms in the corners of the configuration and the edge effect.

Keywords

• TiAlN
• Gaussian 98
• densidad total de electrones.