Related papers: Dynamic heterogeneity at the experimental glass tr…
Metallic glasses are promising materials with unique mechanical and thermal properties, but their atomic-scale dynamics remain challenging to understand. In this work, we develop a unified approach to investigate the glass transition and…
We report a computer simulation study of the glass transition for water. To mimic the difference between standard and hyperquenched glass, we generate glassy configurations with different cooling rates and calculate the $T$ dependence of…
We examine the structural relaxation of glassy materials at finite temperatures, considering the effect of activated rearrangements and long-range elastic interactions. Our three-dimensional mesoscopic relaxation model shows how the…
Using a general model for the equilibrium dynamics of supercooled liquids, I compute from molecular properties the emergent length and time scales that govern the nonequilibrium relaxation behavior of amorphous ice prepared by rapid…
Recently, machine learning has emerged as an alternative, powerful approach for predicting quantum-mechanical properties of molecules and solids. Here, using kernel ridge regression and atomic fingerprints representing local environments of…
The simulation of borosilicate glasses is challenging due to the composition and temperature dependent coordination state of boron atoms. Here, we present a newly developed machine learning optimized classical potential for molecular…
The systematic identification of temperature scales in supercooled liquids that are key to understanding those liquids' underlying glass properties, and the latter's formation-history dependence, is a challenging task. Here we study the…
We study the equilibrium statistical properties of the potential energy landscape of several glass models in a temperature regime so far inaccessible to computer simulations. We show that unstable modes of the stationary points undergo a…
Recent experiments and computer simulations show that supercooled liquids around the glass transition temperature are "dynamically heterogeneous" [1]. Such heterogeneity is expected from the random first order transition theory of the glass…
We use large-scale molecular dynamics simulations to study the kinetics of the liquid-gas phase separation if the temperature is lowered across the glass transition of the dense phase. We observe a gradual change from phase separated…
The understanding of thermodynamic glass transition has been hindered by the lack of proper models beyond mean-field theories. Here, we propose a three-dimensional lattice glass model on a simple cubic lattice that exhibits the typical…
Glass-forming liquids have only a modest tendency to crystallize and hence their dynamics can be studied even below the melting temperature. The relaxation dynamics of most of these liquids shows at a temperature $T_c$, somewhat above the…
We study the nature of the glass transition by cooling model atomistic glass formers at constant rate from a temperature above the onset of glassy dynamics to $T=0$. Motivated by the East model, a kinetically constrained lattice model with…
We show that finite size scaling techniques can be employed to study the glass transition. Our results follow from the postulate of a diverging correlation length at the glass transition whose physical manifestation is the presence of…
We introduce a new quantity to probe the glass transition. This quantity is a linear generalized compressibility which depends solely on the positions of the particles. We have performed a molecular dynamics simulation on a glass forming…
The glass transition of supercooled fluids is a particular challenge for computer simulation, because the (longest) relaxation times increase by about 15 decades upon approaching the transition temperature T_g. Brute-force molecular…
The viscosity of glass-forming liquids increases by many orders of magnitude if their temperature is lowered by a mere factor of 2-3 [1,2]. Recent studies suggest that this widespread phenomenon is accompanied by spatially heterogeneous…
We use molecular dynamics computer simulations to investigate a critical temperature T_c for a dynamical glass transition as proposed by the mode-coupling theory (MCT) of dense liquids in a glass forming Ni_{0.8}Zr_{0.2}-system. The…
We review recent results from computer simulation studies of polymer glasses, from chain dynamics around the glass transition temperature Tg to the mechanical behaviour below Tg. These results clearly show that modern computer simulations…
While experiments and simulations have provided a rich picture of the dynamic heterogeneity in glasses at constant temperature or under steady shear, the dynamics of glasses under oscillatory shear remain comparatively less explored. Recent…