Análisis computacional de películas de TiALN en un sistema cristalino FCC.
Keywords:
TiAlN, Gaussian 98, densidad total de electrones. (es)TiAlN, Gausssian 98, total electron density (en)
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Celdas del tipo cúbica centrada en las caras (FCC) para el compuesto TiAlN han sido simuladas por medio del software Gaussian98 y presentadas en GaussianView2.1. Para obtener el parámetro de red de la configuración, fue necesario utilizar el método Rietveld, a partir de los patrones de Difracción de Rayos X (XRD). Para un porcentaje total de aluminio en la celda cristalina de 11.11 %, de titanio de 37.04% y nitrógeno con un porcentaje de 51.85%, Los átomos de aluminio sustituyen a los de titanio en la celda, los cuales se ubican de manera aleatoria utilizando dos distribuciones diferentes. Se evaluó la distribución de carga, la densidad total de electrones y la densidad de electrones alfa y beta. La distribución de carga es coherente con la electronegatividad de los elementos presentes, la superficie de densidad total de electrones es continua a través de toda la celda, la densidad de electrones alfa y beta presenta puntos anómalos debido a la ubicación en las esquinas de la configuración de los ́atomos de aluminio y al efecto borde.
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.
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