相关论文: Distinguishing noisy crystalline structures using …

We introduce the concept of {\it self-referential order} which provides a way to quantify structural organization in non crystalline materials. The key idea consists in the observation that, in a disordered system, where there is no ideal,…

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…

Nuclear Magnetic Resonance (NMR) spectroscopy is particularly well-suited to determine the structure of molecules and materials in powdered form. Structure determination usually proceeds by finding the best match between experimentally…

We present a study of the structural properties of the crystalline phases for a planar bilayer of particles interacting via repulsive Yukawa potentials in the weak screening region. The study is done with Monte Carlo computations and the…

A theory of structure is formulated for systems of many structureless classical particles with stable local interactions in Euclidean space. Such systems are shown to have their structure in thermodynamic equilibrium determined exactly by a…

A generalized notion of a nonlocal tensor order parameter is introduced within the framework of the phenomenological approach. This parameter has the form of a traceless tensor correlation function or a tensor integral operator. Based on…

Using a notion on the excess entropy of glass with respect to the counterpart crystal, we introduce a simple dimensionless order parameter $\xi$, which changes from $\xi \rightarrow 0$ to $\xi \rightarrow 1$. The former case corresponds to…

The large amount of powder diffraction data for which the corresponding crystal structures have not yet been identified suggests the existence of numerous undiscovered, physically relevant crystal structure prototypes. In this paper, we…

Bond-orientational order in DNA-assembled nanoparticle lattices is explored with the help of recently introduced Symmetry-specific Bond Order Parameters (SymBOPs). This approach provides a more sensitive analysis of local order than…

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…

The properties of crystals consisting of several components can be widely tuned. Often solid solutions are produced, where substitutional or interstitional disorder determines the crystal thermodynamic and mechanical properties. The…

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…

We introduce a simple, fast, and easy to implement unsupervised learning algorithm for detecting different local environments on a single-particle level in colloidal systems. In this algorithm, we use a vector of standard bond-orientational…

Many modern ultrasound beamformers report improved image quality when evaluated using classical criteria like the contrast ratio and contrast-to-noise ratio, which are based on summary statistics of regions of interest (ROIs). However,…

Local positional disorder in soft, anharmonic materials has emerged as a central factor in shaping their electronic, vibrational, optical, and transport properties. Viewed mainly as a source of performance degradation, recent theoretical…

Volumetric crystal structure indexing and orientation mapping are key data processing steps for virtually any quantitative study of spatial correlations between the local chemistry and the microstructure of a material. For electron and…

Development of new functional ceramics is important for several applications, including electrochemical batteries and fuel cells. Computational prescreening and selection of such materials can help discover novel materials but is…

We develop and analyze a two-mode phase-field-crystal model to describe fcc ordering. The model is formulated by coupling two different sets of crystal density waves corresponding to <111> and <200> reciprocal lattice vectors, which are…

In the present study, we focus on the parity of the order parameters and clarify the order formation process in a system including two order parameters. Each order parameter shows each different parity under a gauge transformation, namely…

Diffraction methods are at the heart of structure determination of solids. While Bragg-like scattering (pure point diffraction) is a characteristic feature of crystals and quasicrystals, it is not straightforward to interpret continuous…