Empirical tight binding model potentials were used in molecular dynamics simulations of local order and defects in liquid and glass under high and normal pressures. Results were reported for some solid-like cluster and for structural properties of liquid and glass. Not only were Frank-Kasper polyhedra and Bernal hole polyhedra detected, but also various defective icosahedra. A dramatic split of the second peak of g(r) was associated with the glass transition. The split of the second peak was caused by the fluidity of the liquid phase in glass. The nearest distance was shortened, and the nearest-neighbor coordination number increased under high pressure. High pressure favors glass formation. The microstructure of glass was very similar to medium range order icosahedra structure.

Molecular Dynamics Study of the Local Order and Defects in Quenched States. H.Li, X.Bian, G.Wang: Physical Review B, 2003, 67[9], 094202 (7pp)