Jammed Particle Configurations and Dynamics in High-Density Lennard-Jones Binary Mixtures in Two Dimensions

We examine the changeover in the particle configurations and the dynamics in dense Lennard-Jones binary mixtures composed of small and large particles. By varying the composition at a low temperature, we realize crystal with defects, polycrystal with small grains, and glass with various degrees of disorder. In particular, we show configurations where small crystalline regions composed of the majority species are enclosed by percolated amorphous layers composed of the two species. We visualize the dynamics of configuration changes using the method of bond breakage and following the particle displacements. In quiescent jammed states, the dynamics is severely slowed down and is highly heterogeneous at any compositions. In shear, plastic deformations multiply occur in relatively fragile regions, growing into large-scale shear bands where the strain is highly localized. Such bands appear on short time scales and change on long time scales with finite life times.Comment: 16 pages, 9 figures, to appear in Progress of Theoretical Physics Supplemen

Spatiotemporal heterogeneity of local free volumes in highly supercooled liquid

We discuss the spatiotemporal behavior of local density and its relation to dynamical heterogeneity in a highly supercooled liquid by using molecular dynamics simulations of a binary mixture with different particle sizes in two dimensions. To trace voids heterogeneously existing with lower local densities, which move along with the structural relaxation, we employ the minimum local density for each particle in a time window whose width is set along with the structural relaxation time. Particles subject to free volumes correspond well to the configuration rearranging region of dynamical heterogeneity. While the correlation length for dynamical heterogeneity grows with temperature decrease, no growth in the correlation length of heterogeneity in the minimum local density distribution takes place. A comparison of these results with those of normal mode analysis reveals that superpositions of lower-frequency soft modes extending over the free volumes exhibit spatial correlation with the broken bonds. This observation suggests a possibility that long-ranged vibration modes facilitate the interactions between fragile regions represented by free volumes, to induce dynamical correlations at a large scale.Comment: 9 pages, 9 figures, typos are correcte

Plastic flow in polycrystal states in a binary mixture

Using molecular dynamics simulation we examine dynamics in sheared polycrystal states in a binary mixture containing 10% larger particles in two dimensions. We find large stress fluctuations arising from sliding motions of the particles at the grain boundaries, which occur cooperatively to release the elastic energy stored. These dynamic processes are visualized with the aid of a sixfold angle $\alpha_j(t)$ representing the local crystal orientation and a disorder variable $D_j(t)$ representing a deviation from the hexagonal order for particle $j$.Comment: 3 pages, 3 figure