Micropore formation mechanisms in ?Al2O3
Por:
Alvarez L.J., León L.E., Sanz J.F., Capitán M.J., Odriozola J.
Publicada:
1 ene 1995
Resumen:
A set of twenty molecular dynamics simulations of the surface of ?-Al2O3 were performed at different densities and temperatures in order to investigate the formation mechanisms and structure of micropore systems. It is found that a severe reconstruction takes place at high densities which involves ion migration and a partial amorphization process of the surface. At low densities a different process takes place which does not involve ionic migration but only a local atomic rearrangement. The statistics of size distribution and volume per unit mass calculated from the molecular dynamics simulations are within the ranges experimentally obtained and theoretically predicted. © 1995.
Filiaciones:
Direction General de Servicios de Cómputo Académico, Universidad National Autónoma de México, Circuito Exterior, Ciudad Universitaria, D.F., 04510 Mexico, Mexico
Departamento de Química Física, Facultad de Química, Universidad de Sevilla, E-41012 Sevilla, Spain
Departamento de Química Inorgánica, Instituto de Ciencia de Materiales, Universidad de Sevilla-CSIC, E-41012 Sevilla, Spain
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