Molecular dynamics studies of the structure of ?-alumina
Por:
Alvarez L.J., Sanz J.F., Capitán M.J., Odriozola J.A.
Publicada:
1 ene 1992
Resumen:
Molecular dynamics (MD) studies of ?-Al2O3 using a pairwise additive interaction potential of Pauling's type are reported. MD simulations on a medium-sized cluster of ?-Al2O3 (Al576O864) show a picture of its structure which is in agreement with neutron diffraction results and lead to an interpretation of its main properties. MD simulations at several temperatures and velocity autocorrelation functions are also reported. © 1992.
Filiaciones:
Departamento de Química Física, Facultad de Química, Universidad de Sevilla, 41012 Seville, Spain
Departamento de Química Inorgánica, Facultad de Farmacia, Universidad de Sevilla, E-41012 Seville, Spain
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