Regensburg 2016 – wissenschaftliches Programm
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CPP: Fachverband Chemische Physik und Polymerphysik
CPP 51: Glasses (joint session CPP/DY, organized by DY)
CPP 51.12: Vortrag
Donnerstag, 10. März 2016, 12:45–13:00, H48
Potential energy landscape analysis of sheared glass-forming systems — •Markus Blank-Burian and Andreas Heuer — Institut für Physikalische Chemie, WWU Münster, Deutschland
We performed molecular dynamics simulations of small binary Lennard-Jones mixtures (65 ≤ N ≤ 1040) under constant shear rates and at very low temperature (T = 0.01) as well as above Tg. We also performed shear reversal simulations.
In previous work on unsheared systems it was shown, that most of the physical properties of macroscopic systems are already encoded in small systems. We can show that finite size effects have only limited influence on major observables of the sheared system at N = 130.
For the analysis of the sheared system, we perform energy minimization using the strain as an additional variable. We then use this information to identify inherent structures (IS) and metabasins (MB) from the trajectories. The IS have zero strain and are therefore comparable to the unsheared system.
From the resulting statistical data we gain a microscopic understanding of macrorheological phenomena like the initial stress overshoot as well as shear thinning in the plastic flow regime from a potential energy landscape perspective.