Related papers: A Multiscale Approach to Structural Relaxation and…
We present results from Molecular Dynamics simulations of the thermal glass transition in a dense polymer melt. In previous work we compared the simulation data with the idealized version of mode coupling theory (MCT) and found that the…
At temperatures well below their glass transition, the deformation properties of bulk metallic glasses are characterised by a sharp transition from elasticity to plasticity, a reproducible yield stress, and an approximately linear decrease…
The diffusion coefficients of Ni DNi and Zr DZr, and also the critical temperature Tc of the system, as results of data analysis from Molecular Dynamics (MD) Simulation, are presented. An NpT-Ensemble of 648 atoms is simulated in a Box with…
We propose a novel computational strategy to study the glass transition of molecular fluids. Our approach combines the construction of simple yet realistic models with the development of Monte Carlo algorithms to accelerate equilibration…
The atomic structure, electronic structure and physical properties of $(TiZrNbCu)_{(1-x)}Ni_x$ (x $\leq$ 0.5) metallic glasses (MG) were studied in both the high-entropy (0<x<0.35) and the higher Ni concentration range (x $\geq$ 0.35).…
We investigate a binary Lennard-Jones mixture with molecular dynamics simulations. We consider first a system cooled linearly in time with the cooling rate gamma. By varying gamma over almost four decades we study the influence of the…
Quantitative understanding of the fracture toughness of metallic glasses, including the associated ductile-to-brittle transitions, is not yet available. Here we use a simple model of plastic deformation in glasses, coupled to an advanced…
A universal dynamical crossover temperature, Tcr, in glassy liquids, associated with the {\alpha}-\b{eta} bifurcation temperature, TB, has been observed in dielectric spectroscopy and other experiments. Tcr lies significantly above the…
The non-equilibrium relaxational properties of a three dimensional Coulomb glass model are investigated by kinetic Monte Carlo simulations. Our results suggest a transition from stationary to non-stationary dynamics at the equilibrium glass…
In a preceding paper, Mukhopadhyay and I studied the diffusive motion of a tagged molecule in a heterogeneous glass-forming liquid at temperatures just above a glass transition. Among other features of this system, we postulated a relation…
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…
Metallic glasses deform elastically under stress. However, the atomic-level origin of elastic properties of metallic glasses remain unclear. In this paper using {\em ab initio} molecular dynamics simulations of the Cu$_{50}$Zr$_{50}$…
We discuss the dependence of self- and interdiffusion coefficients on temperature and composition for two prototypical binary metallic melts, Al-Ni and Zr-Ni, in molecular-dynamics (MD) computer simulations and the mode-coupling theory of…
Classification of glass-forming liquids based on the dramatic change in their properties upon approach to the glassy state is appealing, since this is the most conspicuous and often-studied aspect of the glass transition. Herein, we show…
While lot of measurements describe the relaxation dynamics of the liquid state, experimental data of the glass dynamics at high temperatures are much scarcer. We use ultrafast scanning calorimetry to expand the timescales of the glass to…
We performed parallel study of calorimetric and high-frequency shear modulus behavior of Zr-based metallic glasses after deep relaxation just below the glass transition. It is shown that deep relaxation results in the appearance of a strong…
The phenomenon of the glass transition is an unresolved problem of condensed matter physics. Its prominent feature, the super-Arrhenius temperature dependence of the transport coefficients remains a challenge to be described over the full…
Glass-like materials are nonequilibrium systems where the relaxation time may exceed reasonable time scales of observations. In the present paper a dynamic percolation model is introduced in order to explain the principal properties of…
Molecular dynamics simulations are performed to investigate heterogeneous dynamics in amorphous glassy materials under oscillatory shear strain. We consider three-dimensional binary Lennard-Jones mixture well below the glass transition…
Motivated by recent experimental studies probing i) the existence of a mobile layer at the free surface of glasses, and ii) the capillary leveling of polymer nanofilms, we study the evolution of square-wave patterns at the free surface of a…