Thermal processing and enthalpy storage of an amorphous solid: a molecular dynamics study

Abstract

Using very long molecular dynamics simulation runs, temperature protocols spanning up to five orders of magnitude in time-scales are performed to investigate thermally activated structural relaxation in a model amorphous solid. The simulations demonstrate significant local structural excitations as a function of increasing temperature and show that enthalpy rather than energy is primarily responsible for relaxation. The observed enthalpy changes are of the order seen in experiment, and can be correlated with the level of internal hydrostatic stress homogenization and icosahedral content within the solid.