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

Understand

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.