A MOLECULAR-DYNAMICS STUDY OF (B2O3)1-X-Y(LI2O)X(LI2CL2)Y AND (B2O3)1-X-Y(LI2O)X(CS2O)Y

The structures of borate glasses with various contents of Li2O, LiCl and Cs2O have been simulated by use of molecular dynamics. Calculated radial distribution functions are in agreement with X-ray diffraction studies. The structure of v-B2O3 consists of randomly linked BO3 triangles. Addition of Li2O invokes a change of BO3 triangles into BO4 tetrahedrals. Addition of LiCl leads to a more open boron-oxygen glass network and consequently to a decrease of the boron coordination number. Velocity autocorrelation functions, Raman and infrared spectra have been calculated and compared with experimental spectra. The frequency spectra of the Li and Cs atoms are in agreement with far IR measurements.