Related papers: Crystal structure discrimination based on a single…
Crystal structures can be viewed as assemblies of space-filling polyhedra, which play a critical role in determining material properties such as ionic conductivity and dielectric constant. However, most conventional crystal structure…
The discovery of new functional and stable materials is a big challenge due to its complexity. This work aims at the generation of new crystal structures with desired properties, such as chemical stability and specified chemical…
The calculation of crystal structure from X-ray diffraction data requires that the phases of the ``structure factors'' (Fourier coefficients) determined by scattering be deduced from the absolute values of those structure factors. Motivated…
It is show that in group representation by non-traditionally determining by the Maxwell equations, instead of wave, linear differential operator of momentous type from the common point of view the transformation of electromagnetic and…
Crystal structure generation is a foundational challenge in materials discovery, particularly in designing functional inorganic crystalline materials with desired properties. Most existing diffusion-based generative models for crystals rely…
Crystallization is a key step in macromolecular structure determination by crystallography. While a robust theoretical treatment of the process is available, due to the complexity of the system, the experimental process is still largely one…
Crystal structure design is important for the discovery of new highly functional materials because crystal structure strongly influences material properties. Crystal structures are composed of space-filling polyhedra, which affect material…
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…
Spontaneous self-assembly of hard convex polyhedra are known to form orientationally disordered crystalline phases, where particle orientations do not follow the same pattern as the positional arrangement of the crystal. A distinct type of…
When the discrete time-translation symmetry of isolated, periodically driven systems is spontaneously broken, a new phase of matter can emerge. We review some recent developments on both the theoretical underpinnings and experimental…
We describe here in detail the recently introduced methodology for simulation of structural transitions in crystals. The applications of the new scheme are illustrated on various kinds of crystals and the advantages with respect to previous…
Machine learning has the potential to accelerate materials discovery by accurately predicting materials properties at a low computational cost. However, the model inputs remain a key stumbling block. Current methods typically use…
The increasing availability of experimental data has intensified interest in calibrating stochastic models, raising fundamental questions about parameter identifiability. Structural identifiability determines whether parameters can be…
Physicochemical characterization of materials is central to the field of science and engineering and is essential to design new/engineered materials with specific properties. Assays available for small-molecules, e.g., XRD, NMR, LC-MS,…
Phase invariants are important pieces of information about the atomic structures of crystals. There are several mathematical methods in X-ray crystallography to estimate phase invariants. The multi-wave diffraction phenomenon offers a…
Time crystals are classified as discrete or continuous depending on whether they spontaneously break discrete or continuous time translation symmetry. While discrete time crystals have been extensively studied in periodically driven systems…
We extend the phase field crystal model to accommodate exact atomic configurations and vacancies by requiring the order parameter to be non-negative. The resulting theory dictates the number of atoms and describes the motion of each of…
We show that a microscopic definition of crystal defect, based on the effective mean single-particle potential energy, makes it possible to detect and visualize various types of local and extended crystal defects and develop an effective…
Time crystals are quantum many-body systems which, due to interactions between particles, are able to spontaneously self-organize their motion in a periodic way in time by analogy with the formation of crystalline structures in space in…
Quantitative phase analysis is one of the major applications of X-ray powder diffraction. The essential principle of quantitative phase analysis is that the diffraction intensity of a component phase in a mixture is proportional to its…