ISSN:
1572-879X
Keywords:
γ-Al2O3
;
alumina
;
aluminum
;
molecular dynamics
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
Notes:
Abstract Molecular dynamics (MD) simulations ofγ-Al2O3, using a pairwise additive interaction potential of Pauling's type with four different radii for aluminum atoms, were analysed in order to determine the influence of the radius on the modification of coordination numbers of A1 relative to the ideal structure, at two different temperatures of 300 and 1500 K. It is found that the best choice is the radius of penta-coordinated aluminum, reproducing structural and vibrational properties of the compound in excellent agreement with experimentally observed properties.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/BF00810598
Permalink