Network structure of oxide glasses containing alkali other ions by diffraction and MD simulations

摘要

Network structures of several kinds of oxide glasses were analyzed by means of neutron or x-ray diffraction method and olecular dynamics (MD) simulations including silicate, borate and tellurite glasses. The basic scheme of the structure highly depends on the bonding nature of network forming oxide, but the size of the alkali ions is another important factor to control the netowrk structure of the glass. Structures of silicate glasses are rather easily reproduced by means of MD simulation, whereas borate or tellurite glass structures are hard to be constructed by MD calculation with only 2-body potentials. It is necessary to use adequate potentials to control of the shape of stuctural units with low symmetry. The use of a new kind of potential was found indispensable to reproduce the glass structure by MD.