Related papers: Symmetry-specific orientational order parameters f…

A new graph-based order parameter is introduced for the characterization of atomistic structures. The order parameter is universal to any material/chemical system, and is transferable to all structural geometries. Three sets of data are…

We consider an infinitesimal volume where there are many rigid molecules of the same kind, and discuss the description and classification of the local anisotropy in this volume by tensors. First, we examine the symmetry of a rigid molecule,…

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.…

Understanding the spatial arrangements of atom-centered coordination octahedra is crucial for relating structures to properties for many materials families. Traditional case-by-case inspection becomes a prohibitive task for discovering…

Many physical systems involve two types of orientational order, which are coupled together. For example, ferroelectric nematic liquid crystals have coupled polar and nematic order, and tilted hexatic phases have coupled polar and hexatic…

We suggest two metrics for assessing the quality of atomistic configurations of disordered materials, both of which are based on quantifying the orientational distribution of neighbours around each atom in the configuration. The first…

Rings comprising chemically bonded atoms are essential topological motifs for the structural ordering of network-forming materials. Quantification of such larger motifs beyond short-range pair correlation is essential for understanding the…

Under sufficient permanent random covalent bonding, a fluid of atoms or small molecules is transformed into an amorphous solid network. Being amorphous, local structural properties in such networks vary across the sample. A natural order…

We introduce an order parameter for symmetry-protected phases in one dimension which allows to directly identify those phases. The order parameter consists of string-like operators and swaps, but differs from conventional string order…

The orientational correlation scheme introduced earlier for tetrahedral molecules is extended for being able to classify orientational correlations between pairs of high symmetry molecules. While in the original algorithm a given…

Successful scientific applications of large-scale molecular dynamics often rely on automated methods for identifying the local crystalline structure of condensed phases. Many existing methods for structural identification, such as Common…

We describe a soft matter system of self-organized oblate micelles and plasmonic gold nanorods that exhibit a negative orientational order parameter. Because of anisotropic surface anchoring interactions, colloidal gold nanorods tend to…

Advances in synthetic methods have spawned an array of nanoparticles and bio-inspired molecules of diverse shapes and interaction geometries. Recent experiments indicate that such anisotropic particles exhibit a variety of 'nonclassical'…

Colloidal suspensions have long been studied as a model for atomic and molecular systems, due to the ability to fluorescently label and individually track each particle, yielding particle-resolved structural information. This allows various…

Nematic liquid crystals exhibit configurations in which the underlying ordering changes markedly on macroscopic length scales. Such structures include topological defects in the nematic phase and tactoids within nematic-isotropic…

We propose and analyze a class of vectorial crystallization problems, with applications to crystallization of anisotropic molecules and collective behavior such as birds flocking and fish schooling. We focus on two-dimensional systems of…

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…

Particles with directional interactions are promising building blocks for new functional materials and may serve as models for biological structures. Mutually attractive nanoparticles that are deformable due to flexible surface groups, for…

Evaluating the (dis)similarity of crystalline, disordered and molecular compounds is a critical step in the development of algorithms to navigate automatically the configuration space of complex materials. For instance, a structural…

For any translation-invariant quantum lattice system with a symmetry group G, we propose a practical and universal construction of order parameters which identify quantum phase transitions with symmetry-breaking order. They are defined in…