Related papers: Local structural features elucidate crystallizatio…
We investigate the degree of local structural similarity between the parent-liquid and children-crystal states for a model soft-matter system of particles interacting through the harmonic-repulsive pair potential. At different pressures,…
The local structure of disordered jammed packings of monodisperse spheres without friction, generated by the Lubachevsky-Stillinger algorithm, is studied for packing fractions above and below 64%. The structural similarity of the particle…
Over the last few years, crystalline topology has been used in photonic crystals to realize edge- and corner-localized states that enhance light-matter interactions for potential device applications. However, the band-theoretic approaches…
Recent advances in classical density functional theory are combined with stochastic process theory and rare event techniques to formulate a theoretical description of nucleation, including crystallization, that can predict nonclassical…
Many tools and techniques measure local structure in materials in contexts ranging from biology to geology. We provide a survey of those tools and metrics that are especially useful for analyzing particulate soft matter. The metrics we…
Crystallization during droplet evaporation gives rise to complex, self-organized structures, yet the mechanisms underlying the emergence of ordered functional phases remain poorly understood. In this study, we present a comprehensive,…
Herein, fundamentals of topology and symmetry breaking are used to understand crystallization and geometrical frustration in topologically close-packed structures. This frames solidification from a new perspective that is unique from…
Physical systems are frequently modeled as sets of points in space, each representing the position of an atom, molecule, or mesoscale particle. As many properties of such systems depend on the underlying ordering of their constituent…
A fundamental characteristic of matter is its ability to form ordered structures under the right thermodynamic conditions. Predicting these structures - and their properties - from the attributes of a material's building blocks is the holy…
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…
Crystal structure prediction is a long-standing challenge in materials science, with most data-driven methods developed for inorganic systems. This leaves an important gap for organic crystals, which are central to pharmaceuticals,…
In many growth processes particles are highly mobile in an active layer at the surface, but are relatively immobile once incorporated in the bulk. We study models in which atoms are allowed to interact, equilibrate, and order on the…
We use numerical simulations to study the crystallization of monodisperse systems of hard aspherical particles. We find that particle shape and crystallizability can be easily related to each other when particles are characterized in terms…
We use computer simulation to study crystal-forming model proteins equipped with interactions that are both orientationally specific and nonspecific. Distinct dynamical pathways of crystal formation can be selected by tuning the strengths…
The behavior of identical particles interacting through the harmonic-repulsive pair potential has been studied in 3D using molecular dynamics simulations at a number of different densities. We found that at many densities, as the…
Using a phase field crystal model we study the structure and dynamics of a drop of colloidal suspension during evaporation of the solvent. We model an experimental system where contact line pinning of the drop on the substrate is…
The development of high-performance materials for microelectronics, energy storage, and extreme environments depends on our ability to describe and direct property-defining microstructural order. Our present understanding is typically…
We study the relationship between local structural ordering and dynamical heterogeneities in a model glass-forming liquid, the Wahnstrom mixture. A novel cluster-based approach is used to detect local energy minimum polyhedral clusters and…
The defect morphology is an essential aspect of the evolution of crystals' microstructure and its response to stress. Existing methods either only report defect concentration or characterize only some of the defect morphologies. The need…
Using molecular dynamics simulations, we investigate the crystallization pathways of two exemplary systems that form the same complex crystal structure but differ fundamentally in the nature of their particle interactions. One system is…