MOLECULAR-DYNAMICS STUDY OF LI2SIO3 IN THE LIQUID AND GLASSY STATES

Molecular dynamics simulation (MD) has been carried out for Li2SiO, in the molten and glassy states. The parameters of the pair potential functions were determined by a trial and error method so that the results of X-ray diffraction analysis could be well reproduced. The changes in the structure and dynamic properties accompanied by lowering temperature revealed that the glass transition of this simulated system occurred between 973 and 700 K. The ratio of the bridging oxygens to non-bridging oxygens was nearly constant over the investigated temperature range, while a small change in the pattern of branching of the -Si-O- framework was found. The second peaks in the pair correlation functions gsi_o(r) and gsi si(r) split at lower temperature. These splittings suggest that the motion changing the relative orientations of two neighboring Si04 units may be nearly frozen at lower temperature. © 1992, Taylor & Francis Group, LLC. All rights reserved.