Influence of inherent structure shear stress of supercooled liquids on their shear moduli

I Fuereder and P Ilg, JOURNAL OF CHEMICAL PHYSICS, 142, 144505 (2015).

DOI: 10.1063/1.4917042

Configurations of supercooled liquids residing in their local potential minimum (i.e., in their inherent structure, IS) were found to support a non-zero shear stress. This IS stress was attributed to the constraint to the energy minimization imposed by boundary conditions, which keep size and shape of the simulation cell fixed. In this paper, we further investigate the influence of these boundary conditions on the IS stress. We investigate its importance for the computation of the low frequency shear modulus of a glass obtaining a consistent picture for the low-and high frequency shear moduli over the full temperature range. Hence, we find that the IS stress corresponds to a non-thermal contribution to the fluctuation term in the Born-Green expression. This leads to an unphysical divergence of the moduli in the low temperature limit if no proper correction for this term is applied. Furthermore, we clarify the IS stress dependence on the system size and put its origin on a more formal basis. (C) 2015 AIP Publishing LLC.

Return to Publications page