Determination of structural features in simulated amorphous materials by straightforward methods
Por:
Cota L.G., Vega G., Correa R., Alvarez L.J.
Publicada:
1 ene 1998
Resumen:
We present a variant of the "Swiss-cheese" model to allocate the maximum void volume in a simulated structure while minimizing the number of holes. The algorithm performance is not dependent upon user-adjustable parameters and there are no restrictions as to the type of target structure. A procedure to analyse connectivity in a structure, according to a criterion established here, is also presented. An alternate form of a percolation graph is suggested. The algorithms were tested on a simulated vitreous silica matrix, obtained by charge-transfer molecular dynamics. The results obtained in agreement with theoretical and experimental values regarding the percolation and gas-solubility behaviour of this structure.
Filiaciones:
Cota L.G.:
Lab. de Simulación de Mat., Dir. Gen. Servicios Computo A., Ciudad Universitaria, Insurgentes Sur 3000, Coyoacán 04510, Mexico, D. F., Mexico
Vega G.:
Lab. de Simulación de Mat., Dir. Gen. Servicios Computo A., Ciudad Universitaria, Insurgentes Sur 3000, Coyoacán 04510, Mexico, D. F., Mexico
Correa R.:
Lab. de Simulación de Mat., Dir. Gen. Servicios Computo A., Ciudad Universitaria, Insurgentes Sur 3000, Coyoacán 04510, Mexico, D. F., Mexico
Alvarez L.J.:
Lab. de Simulación de Mat., Dir. Gen. Servicios Computo A., Ciudad Universitaria, Insurgentes Sur 3000, Coyoacán 04510, Mexico, D. F., Mexico
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