The potential energy states and mechanical properties of thermally cycled binary glasses

Journal of Materials Research. 2019. Vol. 34. No. 15. P. 2664–2671.

Priezjev N.

The influence of repeated thermal cycling on mechanical properties, structural relaxation, and evolution of the potential energy in binary glasses is investigated using molecular dynamics simulations. We consider a binary mixture with strongly non-additive cross interactions, which is annealed across the glass transition with different cooling rates and then exposed to one thousand thermal cycles at constant pressure. We found that during the first few
hundred transient cycles, the potential energy minima after each cycle gradually decrease and the structural relaxation proceeds via collective, irreversible displacements of atoms. With increasing cycle number, the amplitudes of the volume and potential energy oscillations are significantly reduced, and the potential energy minima saturate to a constant value that depends on the thermal amplitude and cooling rate. In the steady state, the glasses
thermally expand and contract but most of the atoms return to their cages after each cycle, similar to limit cycles found in periodically driven amorphous materials. The results of tensile tests demonstrate that the elastic modulus and the yielding peak, evaluated after the thermal treatment, acquire maximum values at a particular thermal amplitude, which coincides with the minimum of the potential energy.

Keywords: Molecular Dynamics Simulations

Publication based on the results of: Supercomputer technologies of atomic modeling in the material science and physics of biomembranes (2019)