INSIGHTS INTO THE STRUCTURE AND TRANSPORT PROPERTIES OF GLASSES FROM ATOMISTIC COMPUTER SIMULATION

摘要

Progress in finding a theoretical basis for understanding the properties of glasses has been largely hampered by the associated problems of determining the structure of glass experimentally. Computer simulations are appealing because they provide an atomistic description of the structure (which thus can be displayed pictorially), and, because of its dynamic nature, can offer insights into transport properties such as the migration mechanisms operating in the glasses. Comparisons between the results of simulations and experimental data serve to verify the simulations; such verification is important to the detailed analyses which the simulations allow, especially of atomic scale processes which cannot be directly accessed experimentally. We have discussed such a comparison elsewhere.