Related papers: Local structural features elucidate crystallizatio…
We investigate experimentally the relationship between local structure and dynamical arrest in a quasi-2d colloidal model system which approximates hard discs. We introduce polydispersity to the system to suppress crystallisation. Upon…
The structure of nanoclusters is complex to describe due to their noncrystallinity, even though bonding and packing constraints limit the local atomic arrangements to only a few types. A computational scheme is presented to extract…
The rapid progress in precisely designing the surface decoration of patchy colloidal particles offers a new, yet unexperienced freedom to create building entities for larger, more complex structures in soft matter systems. However, it is…
Determining the stability of chemical compounds is essential for advancing material discovery. In this study, we introduce a novel deep neural network model designed to predict a crystal's formation energy, which identifies its stability…
Due to the subtle balance of intermolecular interactions that govern structure-property relations, predicting the stability of crystal structures formed from molecular building blocks is a highly non-trivial scientific problem. A…
Structure-property relationships in ordered materials have long been a core principle in materials design. However, the intentional introduction of disorder into materials provides structural flexibility and thus access to material…
Soft particles are known to overlap and form stable clusters that self-assemble into periodic crystalline phases with density-independent lattice constants. We use molecular dynamics simulations in two dimensions to demonstrate that,…
One of the central problems of the liquid-glass transition is whether there is a structural signature that can qualitatively distinguish different dynamic behaviors at different degrees of supercooling. Here, we propose a novel structural…
Patchy particles have proven to be a prominent model for studying the self-assembly behavior of various systems, ranging from finite clusters to bulk crystal assemblies, and from synthetic colloidal particles to viruses. The patchy particle…
We use machine learning methods on local structure to identify flow defects - or regions susceptible to rearrangement - in jammed and glassy systems. We apply this method successfully to two disparate systems: a two dimensional experimental…
We have carried out extensive density functional calculations for series of sodium clusters $Na$$_{N}$ ranging from $N$=10 to 147 and have obtained $\approx$ 13000 distinct isomers. We unravel a number of striking features of the growth…
Recently, it was shown that a theoretical description of nucleation based on fluctuating hydrodynamics and classical density functional theory can be used to determine non-classical nucleation pathways for crystallization (Lutsko, Sci. Adv.…
We provide numerical constructions of one-dimensional hyperuniform many-particle distributions that exhibit unusual clustering and asymptotic local number density fluctuations growing more slowly than the volume of an observation window but…
We present an operational method to determine the 'locally preferred structure'' of model liquids, a notion often put forward to explain supercooling of a liquid and glass formation. The method relies on finding the global minimum in the…
Amorphous grain boundary complexions act as toughening features within a microstructure because they can absorb dislocations more efficiently than traditional grain boundaries. This toughening effect should be a strong function of the local…
The evolution of the atomic structures of the combinatorial library of Sm-substituted thin film BiFeO3 along the phase transition boundary from the ferroelectric rhombohedral phase to the non-ferroelectric orthorhombic phase is explored…
Detection of crystal structures from particle positions of crystalline assemblies formed in computer simulations is an unsolved problem. The standard protocol, formulated in the reciprocal space, for structure determination from…
We study Crystal Structure Prediction, one of the major problems in computational chemistry. This is essentially a continuous optimization problem, where many different, simple and sophisticated, methods have been proposed and applied. The…
Colloidal particles can spontaneously self-assemble into ordered structures, which not only can manipulate the propagation of light, but also vibration or phonons. Using Monte Carlo simulation, we study the self-assembly of perfectly…
Atomic-level modeling performed at large scales enables the investigation of mesoscale materials properties with atom-by-atom resolution. The spatial complexity of such cross-scale simulations renders them unsuitable for simple human visual…