Related papers: A Topological Framework for Local Structure Analys…
The local arrangement of atoms is one of the most important predictors of mechanical and functional properties of materials. However, algorithms for identifying the geometrical arrangements of atoms in complex materials systems are lacking.…
The Voronoi cell of any atom in a lattice is identical. If atoms are perturbed from their lattice coordinates, then the topologies of the Voronoi cells of the atoms will change. We consider the distribution of Voronoi cell topologies in…
Connecting the collective behavior of disordered systems with local structure on the particle scale is an important challenge, for example in granular and glassy systems. Compounding complexity, in many scientific and industrial…
Identifying the regions responsible for plastic flow in amorphous solids remains an open problem, since structural disorder seems to prevent the direct application of concepts such as dislocations, topological defects that successfully…
Whereas knowledge of a crystalline material's unit cell is fundamental to understanding the material's properties and behavior, there are not obvious analogues to unit cells for disordered materials despite the frequent existence of…
This paper develops a new continuous approach to a similarity between periodic lattices of ideal crystals. Quantifying a similarity between crystal structures is needed to substantially speed up the Crystal Structure Prediction, because the…
All liquids are topologically disordered materials; however, the degree of disorder can vary as a result of internal fluctuations in structure and topology. These fluctuations depend on both the composition and temperature of the system.…
Packing problems have been a source of fascination for millenia and their study has produced a rich literature that spans numerous disciplines. Investigations of hard-particle packing models have provided basic insights into the structure…
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…
Given a countable set of points in a continuous space, Voronoi tessellation is an intuitive way of partitioning the space according to the distance to the individual points. As a powerful approach to obtain structural information, it has a…
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…
Identifying local structural motifs and packing patterns of molecular solids is a challenging task for both simulation and experiment. We demonstrate two novel approaches to characterize local environments in different polymorphs of…
A longstanding open question in the field of dense disordered matter is how precisely structure and dynamics are related to each other. With the advent of machine learning, it has become possible to agnostically predict the dynamic…
Cellular structures manifest their outstanding mechanical properties in many biological systems. One key challenge for designing and optimizing these geometrically complicated structures lies in devising an effective geometric…
The complexity of condensed matter arises from emergent behaviors that cannot be understood by analyzing individual constituents in isolation. While traditional condensed-matter approaches-developed primarily for ideal crystalline…
Topological defects (TDs) are crucial for understanding important physical properties of crystalline materials including mechanical failure, ion transport, and two-dimensional melting. This concept has not translated to disordered materials…
Structural quantities such as order parameters and correlation functions are often employed to gain insight into the physical behavior and properties of condensed matter systems. While standard quantities for characterizing structure exist,…
We introduce a local order metric (LOM) that measures the degree of order in the neighborhood of an atomic or molecular site in a condensed medium. The LOM maximizes the overlap between the spatial distribution of sites belonging to that…
We introduce the theoretical framework we use to study the bewildering variety of phases in condensed--matter physics. We emphasize the importance of the breaking of symmetries, and develop the idea of an order parameter through several…
Quantifying the configuration space and the Gibbs measure of thermally disordered condensed matter systems has been a long standing problem. The challenge is to avoid the Gibbs paradox, which forbids any ordering or labeling of the atoms.…