相关论文: The local atomic packing of a single-component gla…

We use a hybrid Monte Carlo algorithm to simulate the shaking of spheres at different vibrational amplitudes, and find that spontaneous crystallisation occurs in specific dynamical regimes. Several crystallising transitions are typically…

We combine machine learning (ML) with Monte Carlo (MC) simulations to study the crystal nucleation process. Using ML, we evaluate the canonical partition function of the system over the range of densities and temperatures spanned during…

Dynamic heterogeneity as one of the most important properties in supercooled liquids has been found for several decades. However, its structural origin remains open for many systems. Here, we propose a new structural parameter to…

This paper presents a new highly stable periodic approximant to the Al-based F-type icosahedral quasicrystals, i-Al-Pd-TM (TM=transition metals). The structure of this intermetallic Al-Pd-Cr-Fe compound is determined ab initio using…

Temperature-driven polyamorphism has been reported in various supercooled liquids and glasses. The dynamical and structural routes followed by the system during such crossovers are however not universal and appear to be related to intrinsic…

We present in this letter a model of glass formation using energy barriers and a crystal nucleation process. We then analyze the corresponding dynamical equation in the vicinity of the stationary solutions. The occurence of a pure amorphous…

How, in principle, could one solve the atomic structure of a quasicrystal, modeled as a random tiling decorated by atoms, and what techniques are available to do it? One path is to solve the phase problem first, obtaining the density in a…

Using molecular dynamics computer simulations we investigate the dependence of bulk properties of a Lennard-Jones glass on the cooling rate with which the glass was produced. By studying the clusters formed by the nearest neighbor shells of…

We study by Molecular Dynamics simulation the slowing down of particle motion in a two-dimensional monatomic model: a Lennard-Jones liquid on the hyperbolic plane. The negative curvature of the embedding space frustrates the long-range…

The classic Kob-Andersen (KA) binary Lennard-Jones mixtures which are designed to prevent crystallization has been extensively studied in simulation of slow dynamics. Although crystallization can occur if a liquid system is cooled slowly,…

We study by computer simulation the nucleation of a supersaturated Lennard-Jones vapor into the liquid phase. The large free energy barriers to transition make the time scale of this process impossible to study by ordinary molecular…

The liquid crystalline compound, forming the glass of the smectic C$_A$* phase, is investigated by the X-ray diffraction in the 18-298 K range. The characteristic distances within the smectic C$_A$* phase are determined. The electron…

We consider the stationary state of a fluid comprised of inelastic hard spheres or disks under the influence of a random, momentum-conserving external force. Starting from the microscopic description of the dynamics, we derive a nonlinear…

Enormous enhancement in the viscosity of a liquid near its glass transition is generally connected to the growing many-body static correlations near the transition, often coined as `amorphous ordering'. Estimating the length scales of such…

Atomistic deformation simulations in the nominally elastic regime are performed for a model binary glass with strain rates as low as $10^{4}$/sec (corresponding to 0.01 shear strain per 1$\mu$sec). A robust elasticity is revealed that…

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,…

We propose a computationally lean, two-stage approach that reliably predicts self-assembly behavior of complex charged molecules on a metallic surfaces under electrochemical conditions. Stage one uses ab initio simulations to provide…

We investigate the local structural fluctuations of a model equilibrium fluid with an aim of better understanding the structural basis of locally heterogeneous dynamics identified in recent simulations and experimental studies of…

Elucidating the atomic structure of liquid and glass is one of the important open questions in condensed matter physics. In the conventional bottom-up approach one starts with focusing on an atom and the short-range order of its neighboring…

Crucial to gaining control over crystallisation in multicomponent materials or accurately modelling rheological behaviour of magma flows is to understand the mechanisms by which crystal nuclei form. The microscopic nature of such nuclei,…