Molecular dynamics study of the structure and dynamics of network glasses

Structure and dynamics of binary SiO2, GeSe2, and ternary Ag/Ge/Se chalcogenide glasses are studied using the molecular dynamics (MD) method. Effective potentials consisting of two-body(steric repulsion, Coulomb interactions due to charge transfer, and charge-dipole interaction due to large electronic polarizability of anions) and three-body covalent interactions are proposed for chalcogenide glasses. Using these, MD simulations are performed to study short range order, intermediate range order manifested as the first sharp diffraction peak (FSDP), the vibrational density of states, and the participation ratios. MD results are compared with X-ray and neutron experiments. © 1990.