Related papers: Icosahedral order in liquid and glassy phases of c…
The temperature evolution of icosahedral medium-range order formed by interpenetrating icosahedra in CuZr metallic glass-forming liquids was investigated via molecular dynamics simulations. Scaling analysis based on percolation theory was…
We consider a binary Lennard-Jones glassformer whose super-Arrhenius dynamics are correlated with the formation of particles organized into icosahedra under simple steady state shear. We recast this glassformer as an effective system of…
We investigate the static and dynamic properties of a weakly polydisperse hard sphere system in the deeply supercooled state, i.e. at densities higher than that corresponding to the mode-coupling transition. The structural analysis reveals…
We have used molecular dynamics simulations to construct a microcanonical caloric curve for a 1415-atom Ni icosahedron. Prior to melting the Ni cluster exhibits static solid-liquid phase coexistence. Initially a partial icosahedral…
In this report, the evolution of the local atomic structure of the Zr50Nb50 melt was investigated by applying temperature (2600 to 300 K) and pressure (0 to 50 Gpa) using classical molecular dynamics simulations. To gain clear insight into…
Two solid phases of cyclohexane have been investigated over a temperature range spanning 13 to 266 K on a powdered, perdeuterated sample using neutron total scattering. Phase II has an ordered structure (C2/c) that forms below 186 K.…
We use molecular dynamics simulations and the Voronoi tessellation to study the geometrical modifications as a function of temperature in a model silica glass. The standard deviation of the cell volumes, which is a measure of the local…
We consider the yielding under simple shear of a binary Lennard-Jones glassformer whose super-Arrhenius dynamics are correlated with the formation of icosahedral structures. We recast this glassformer as an effective system of icosahedra…
The freezing behavior of gold nanoclusters was studied by employing molecular dynamics simulations based on a semi-empirical embedded-atom method. Investigations of the gold nanoclusters revealed that, just after freezing, ordered…
Disordered systems like liquids, gels, glasses, or granular materials are not only ubiquitous in daily life and in industrial applications but they are also crucial for the mechanical stability of cells or the transport of chemical and…
A growing body of experiments display indirect evidence of icosahedral structures in supercooled liquid metals. Computer simulations provide more direct evidence but generally rely on approximate interatomic potentials of unproven accuracy.…
A link between structural ordering and slow dynamics has recently attracted much attention from the context of the origin of glassy slow dynamics. Candidates for such structural order are icosahedral, exotic amorphous, and crystal-like.…
Solutions of {\it trans}$-$polyisoprene in cyclohexane are investigated in atomistic detail at different compositions at two different temperatures. We investigate the influence of polymer concentration on the dynamics of the solvent…
We investigate structural order in glassy water by performing classical molecular dynamics simulations using the extended simple point charge (SPC/E) model of water. We perform isochoric cooling simulations across the glass transition…
We investigate the structure of 13-particle clusters in binary alloys for various size ratios and different concentrations via MD simulation. Our goal is to predict which systems are likely to form local icosahedral structures when rapidly…
Structural, vibrational and thermal properties of densified sodium silicate (NS2) are investigated with classical molecular dynamics simulations of the glass and the liquid state. A systematic investigation of the glass structure with…
The conventional wisdom is that liquids are completely disordered and lack non-trivial structure beyond nearest-neighbor distances. Recent observations have upended this view and demonstrated that the microstructure in liquids is…
We use molecular simulation to study the structural and dynamic properties of glassy nanoclusters formed both through the direct condensation of the vapor below the glass transition temperature, without the presence of a substrate, and…
It is well known that confining a liquid into a pore strongly alters the liquid behavior. Investigations of the effect of confinement are of great importance for many scientific and technological applications. Here we present a molecular…
We use the isoconfigurational (IC) ensemble to show the connection between emerging heterogeneities in the tetrahedral order parameter and the dynamic propensity in a mildly undercooled glass-forming liquid. We observe that spatially…