POINTS OF CONTACT BETWEEN THEORY AND EXPERIMENT - A COMPARISON OF MOLECULAR-DYNAMICS AND NEUTRON-DIFFRACTION RESULTS

The wealth of detail available from molecular dynamics (MD) simulations of silicate glasses makes it necessary to show that, where points of contact exist between modelling and experiment, there is sufficient agreement to substantiate other conclusions drawn from the computer simulations that cannot be probed directly by experiment. The present paper focusses on the structural properties which can be studied by neutron diffraction, using recent data on glasses in the system Na2O-K2O-SiO2 as an example, and demonstrates the powerful role which MD simulations can play in the detailed interpretation of diffraction data.