相关论文: Distinguishing noisy crystalline structures using …

Local structure characterization with the bond-orientational order parameters q4, q6, ... introduced by Steinhardt et al. has become a standard tool in condensed matter physics, with applications including glass, jamming, melting or…

Local bond order parameters based on spherical harmonics, also known as Steinhardt order parameters, are often used to determine crystal structures in molecular simulations. Here we propose a modification of this method in which the complex…

We suggest new modification (we call it a noise reduction procedure) for Steinhardt parameters which are often used for detecting crystalline structures in computer simulation of solids and soft matter systems. We have also developed a new…

A comprehensive framework of characterizing complex self-assembled structures with a set of orientational order parameters is presented. It is especially relevant in the context of using anisotropic building blocks with various symmetries.…

Many physical systems are well modeled as collections of interacting particles. Nevertheless, a general approach to quantifying the absolute degree of order immediately surrounding a particle has yet to be described. Motivated thus, we…

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…

We discuss existing and new computational analysis techniques to classify local atomic arrangements in large-scale atomistic computer simulations of crystalline solids. This article includes a performance comparison of typical analysis…

Averaged local bond order parameters based on spherical harmonics, also known as Lechner and Dellago order parameters, are routinely used to determine crystal structures in molecular simulations. Among different options, the combination of…

Crystals and other condensed phases are defined primarily by their inherent symmetries, which play a crucial role in dictating their structural properties. In crystallization studies, local order parameters (OPs) that describe bond…

We construct a new order parameter from the normal modes of vibration, based on the consideration of energy equipartition, to quantify the structural heterogeneity in disordered solids. The order parameter exhibits strong spatial…

A definition of structural diversity, adapted from the biodiversity literature, is introduced to provide a general characterization of structures of condensed matter. Using the Favored Local Structure (FLS) lattice model as a testbed, the…

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…

Higher order parameters in the hard disk fluid are computed to investigate the number, the life time and size of transient crystal nuclei in the pre-freezing phase. The methodology introduces further neighbor shells bond orientational order…

The concept of the order parameter is extremely useful in physics. Here, I discuss extensions of this concept to cases when the order parameter is no longer a constant but fluctuates or oscillates in space and time. This allows one to…

Novelty in materials discovery requires candidates to be distinct, non-redundant, and thermodynamically plausible. While crystallographic databases continue to expand in both size and complexity, making efficient and reliable novelty…

Disorder in crystals is rarely random, and instead involves local correlations whose presence and nature are hidden from conventional crystallographic probes. This hidden order can sometimes be controlled, but its importance for physical…

Order parameters based on spherical harmonics and Fourier coefficients already play a significant role in condensed matter research in the context of systems of spherical or point particles. Here, we extend these types of order parameter to…

Phonon localization is a phenomenon that influences numerous material properties in condensed matter physics. Anderson localization brings rise to localized atomic-scale phonon interferences in disordered lattices with an influence limited…

Fluid states of matter can locally exhibit characteristics of the onset of crystalline order. Traditionally this has been theoretically investigated using multipoint correlation functions. However new measurement techniques now allow…

Recent advancements in the synthesis of anisotropic macromolecules and nanoparticles have spurred an immense interest in theoretical and computational studies of self-assembly. The cornerstone of such studies is the role of shape in…