The thermostabilising effect of La doping on ?-Al2O3 A molecular dynamics simulation study
Por:
Alvarez L.J., Jacobs J.P., Sanz J.F., Odriozola J.A.
Publicada:
1 ene 1997
Resumen:
Molecular dynamics simulations of the surface of ?-Al2O3 have been carried out at 1000 K with three different La coverages in order to study the thermostabilising effect of rare earth cations. The system consisted originally of a ?-Al2O3 sample constituted of 1440 particles from which 10, 15 and 20 aluminium cations of high coordination were replaced by lanthanum cations. The thermostabilising effect is described in terms of the hindering of migration of tetrahedral aluminium cations by the presence of highly coordinated lanthanum cations.
Filiaciones:
Lab. de Simulación de Mat., Dir. Gen. Servicios de Computo Acad., Cuidad Universitaria, Coyoacan 04510, México, D.F., Mexico
Depto. de Quim. Física, Facultad de Química, Universidad de Sevilla, E-41012 Seville, Spain
Depto. de Quim. Inorgánica, Inst. de Cie. de Mat. de Sevilla, Universidad de Sevilla, E-41012 Seville, Spain
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