Bond-orientational order in liquids and glasses

Abstract

Bond-orientational order in molecular-dynamics simulations of supercooled liquids and in models of metallic glasses is studied. Quadratic and third-order invariants formed from bond spherical harmonics allow quantitative measures of cluster symmetries in these systems. A state with short-range translational order, but extended correlations in the orientations of particle clusters, starts to develop about 10% below the equilibrium melting temperature in a supercooled Lennard-Jones liquid. The order is predominantly icosahedral, although there is also a cubic component which we attribute to the periodic boundary conditions. Results are obtained for liquids cooled in an icosahedral pair potential as well. Only a modest amount of orientational order appears in a relaxed Finney dense-random-packing model. In contrast, we find essentially perfect icosahedral bond correlations in alternative "amorphon" cluster models of glass structure.