相关论文: The local atomic packing of a single-component gla…
Data-driven schemes that associate molecular and crystal structures with their microscopic properties share the need for a concise, effective description of the arrangement of their atomic constituents. Many types of models rely on…
Complex crystal structures are composed of multiple local environments, and how this type of order emerges spontaneously during crystal growth has yet to be fully understood. We study crystal growth across various structures and along…
As approaching the glass transition, particle motion in liquids becomes highly heterogeneous and regions with virtually no mobility coexist with liquid-like domains. This complex dynamics is believed to be responsible for different…
The problems of the intermediate-range atomic structure of glasses and of the mechanism for the glass transition are approached from the low-temperature end in terms of a scenario for the atomic organization that justifies the use of an…
Due to the lack of long-range order, it remains challenging to characterize the structure of disordered solids and understand the nature of the glass transition. Here we propose a new structural order parameter by taking into account…
In this study, a recently introduced order parameter called the weighted coordination number (WCN) was used to investigate the liquid-liquid (LL) phase separation, indicating temperature-dependent coarsening of the LL interface as a…
We report on a comprehensive computer simulation study of the liquid-crystal phase behaviour of purely repulsive, semi-flexible rod-like particles. For the four aspect ratios we consider, the particles form five distinct phases depending on…
We present mode-coupling theory (MCT) results for densely packed hard-sphere fluids confined between two parallel walls and compare them quantitatively to computer simulations. The numerical solution of MCT is calculated for the first time…
Homogeneous nucleation from aluminum (Al) melt was investigated by million-atom molecular dynamics (MD) simulations utilizing the second nearest neighbor modified embedded atom method (MEAM) potentials. The natural spontaneous homogenous…
We present a systematic characterization of the fractal conduction pathways governing ionic transport in a non-crystalline solid below the glass-transition temperature. Using classical molecular dynamics simulations of lithium metasilicate,…
The influence of non-uniform distribution of nuclei on crystallization kinetics of amorphous materials is investigated. This case cannot be described by the well-known Johnson-Mehl-Avrami (JMA) equation, which is only valid under the…
A widely spread method of crystal preparation is to precipitate it from a supersaturated solution. In such a process, control of solution concentration is of paramount importance. Nucleation process, polymorph selection, and crystal habits…
Using the eigen-decomposition method, we investigated the plasmonic modes in a two-dimensional quasicrystalline array of metal nanoparticles. Various properties of the plasmonic modes, such as their symmetry, radiation loss and spatial…
In this combined experimental and simulation study, we utilize bond-order topology to quantitatively match particle volume fraction in mechanically uniformly compressed colloidal suspensions with temperature in atomistic simulations. The…
We report on image processing techniques and experimental procedures to determine the lattice-site positions of single atoms in an optical lattice with high reliability, even for limited acquisition time or optical resolution. Determining…
Using molecular dynamics simulation, we examine the dynamics of crystal, polycrystal, and glass in a Lennard-Jones binary mixture composed of small and large particles in two dimensions. The crossovers occur among these states as the…
Short-timescale atomic rearrangements are fundamental to the kinetics of glasses and frequently dominated by one atom moving significantly (a rearrangement), while others relax only modestly. The rates and directions of such rearrangements…
We have studied the low speed fracture regime for different glassy materials with variable but controlled length scales of heterogeneity in a carefully mastered surrounding atmosphere. By using optical and atomic force (AFM) microscopy…
As a nontrivial solid state of matter, the glassy-crystal state embraces physical features of both crystalline and amorphous solids, where a long-range ordered periodic structure formed by the mass centers of constituent molecules…
Orientational and positional ordering properties of liquid crystal monolayers are examined by means of Fundamental-Measure Density Functional Theory. Particles forming the monolayer are modeled as hard parallelepipeds of square section of…