INVESTIGADORES
DEL POPOLO Mario Gabriel
artículos
Título:
Melting of a tetrahedral network model of silica
Autor/es:
R. CABRIOLU, M. G. DEL PÓPOLO AND P. BALLONE
Revista:
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Editorial:
ROYAL SOC CHEMISTRY
Referencias:
Año: 2009 vol. 11 p. 10820 - 10823
ISSN:
1463-9076
Resumen:
Thermal properties of an idealised tetrahedral network model of silica are investigated by Monte Carlo simulations. The interatomic potential consists of anharmonic stretching and bending terms, plus a short range repulsion. The model includes a bond interchange rule similar to the well known Wooten, Winer and Weaire (WWW) algorithm (see Phys. Rev. Lett., 1985, 54, 1392). Simulations reveal an apparent first order melting transition at T = 2200 K. The computed changes in the local coordination upon melting are consistent with experimental and ab initio data.
