相关论文: The local atomic packing of a single-component gla…
A kinetic Monte Carlo (KMC) method is used to study the structural properties and dynamics of a supercooled binary Lennard-Jones liquid around the glass transition temperature. This technique permits us to explore the potential energy…
In this work we explore the interplay between crystallization and glass transition in different binary mixtures by changing their inter-species interaction length and also the composition. We find that only those systems which form bcc…
Mixtures of glass-forming fluids sometimes exhibit glass-glass phase separation at low temperatures. Here, we use a molecular dynamics simulation to study one of the simplest examples of the glass-glass phase separation. We consider a…
We use machine learning algorithms to detect the crystalline phase in undercooled melts in molecular dynamics simulations. Our classification method is based on local conformation and environmental fingerprints of individual monomers. In…
Using molecular dynamics computer simulations we investigate how the glass transition and the properties of the resulting glass depend on the cooling rate with which the sample has been quenched. This is done by studying a two component…
The early stage evolution of local atomic structures in a multicomponent metallic glass during its crystallization process has been investigated via molecular dynamics simulation. It is found that the initial thermal stability and earliest…
Using state-of-the-art rare-event sampling simulations, we precisely characterize the nucleation of liquid droplets from a supersaturated Lennard-Jones gas and uncover a key physical feature: critical clusters nucleate with a density that…
The glass transition of mesoscopic charged particles in two-dimensional confinement is studied by mode-coupling theory. We consider two types of effective interactions between the particles, corresponding to two different models for the…
In this work, we present a new computational approach to characterize and classify molecular packing in the solid states. The key idea is to project each neighboring molecule (or short contact) from the centered molecule into a unit sphere…
Over the last number of years several simulation methods have been introduced to study rare events such as nucleation. In this paper we examine the crystal nucleation rate of hard spheres using three such numerical techniques: molecular…
We study heterogeneities in a binary Lennard-Jones system below the glass transition using molecular dynamics simulations. We identify mobile and immobile particles and measure their distribution of vibrational amplitudes. For temperatures…
What lattice Lennard-Jones (LJ) solid favors, the lattice identification of simulated system and the microstructures of liquid and non-crystalline solid are three important questions in condensed physics and material science and are…
We find that a Lennard-Jones mixture displays a dynamic phase transition between an active regime and an inactive one. By means of molecular dynamics simulations and of a finite-size study, we show that the space time dynamics in the…
Although the concept of random close packing with an almost universal packing fraction of ~ 0.64 for hard spheres was introduced more than half a century ago, there are still ongoing debates. The main difficulty in searching the densest…
Framing the glass formation within standard statistical mechanics is an outstanding problem of condensed matter theory. To provide new insight, we investigate the structural properties of the Lennard-Jones fluid in the very-low temperature…
We study a two-dimensional, off-lattice particle model introduced to describe absorbing phase transitions in driven non-Brownian suspensions. We numerically explore the $(\phi,\epsilon)$ phase diagram, where $\phi$ is the packing fraction…
We develop a simple coarse-grained bead-spring polymer model exhibiting competing crystallization and glass transitions. For quench rates slower than the critical nucleation rate $|\dot{T}|_{crit}$, systems exhibit a first-order…
Bulk metallic glasses (BMGs) are produced by rapidly thermally quenching supercooled liquid metal alloys below the glass transition temperature at rates much faster than the critical cooling rate R_c below which crystallization occurs. The…
Quasicrystals are aperiodically ordered solids that exhibit long-range order without translational periodicity, bridging the gap between crystalline and amorphous materials. Due to their lack of translational periodicity, information on…
The channel size distribution in hard sphere systems, based on the local neighbor correlation of four particle positions, is investigated for all volume fractions up to jamming. For each particle, all three particle combinations of…