Related papers: Can single crystal X-ray diffraction determine a s…
To determine crystal structures from an X-ray diffraction (XRD) pattern containing multiple unknown phases, a data-assimilated crystal growth (DACG) simulation method has been developed. The XRD penalty function selectively stabilizes the…
A simple model of 1D structure based on a Fibonacci sequence with variable atomic spacings is proposed. The model allows for observation of the continuous transition between periodic and non-periodic diffraction patterns. The diffraction…
Computational prediction of stable crystal structures has a profound impact on the large-scale discovery of novel functional materials. However, predicting the crystal structure solely from a material's composition or formula is a promising…
Amorphous, glass, and glass-ceramic materials practically always include a significant number (more than eight) of crystalline phases, with the contents of the latter ranging from a few wt.% to several hundredths or tenths of wt.%. The…
Theoretical aspects of x-ray standing wave method for investigation of the real structure of crystals are considered in this review paper. Starting from the general approach of the secondary radiation yield from deformed crystals this…
A new method for solving small X-ray structures with up to couple of hundreds of atoms in the unit cell has been developed. The method works by locating atoms one-by-one via global minimization of a newly defined single-atom R1 factor in…
The core theme of X-ray crystallography is reconstructing the electron density distribution of crystals under the constraints of observed diffraction data. Nevertheless, the reconstruction of electron density distribution by straightforward…
Geometric information such as the space groups and crystal systems plays an important role in the properties of crystal materials. Prediction of crystal system and space group thus has wide applications in crystal material property…
A fundamental challenge in materials design is linking building block attributes to crystal structure. Addressing this challenge is particularly difficult for systems that exhibit emergent order, such as entropy-stabilized colloidal…
Speden is a computer program that reconstructs the electron density of single particles from their x-ray diffraction patterns, using a single-particle adaptation of the Holographic Method in crystallography. (Szoke, A., Szoke, H., and…
X-ray crystallography rarely captures chemical bonding between atoms of a structure in question. Most of the time distance-based heuristics are applied to establish the pairs of bonded atoms. One class of such heuristics depends on a set of…
Structure-property relationships in ordered materials have long been a core principle in materials design. However, the intentional introduction of disorder into materials provides structural flexibility and thus access to material…
In crystallography, a structure is typically represented by the arrangement of atoms in the direct space. Furthermore, space group symmetry and Wyckoff site notations are applied to characterize crystal structures with only a few variables.…
The generation of protein crystals is necessary for the study of protein molecular function and structure. This is done empirically by processing large numbers of crystallization trials and inspecting them regularly in search of those with…
X-ray diffraction was demonstrated from shock-compressed polycrystalline metal on nanosecond time scales. Laser ablation was used to induce shock waves in polycrystalline foils of Be, 25 to 125 microns thick. A second laser pulse was used…
Periodic material or crystal property prediction using machine learning has grown popular in recent years as it provides a computationally efficient replacement for classical simulation methods. A crucial first step for any of these…
Because of their high photon flux, X-ray free-electron lasers (FEL) allow to resolve the structure of individual nanoparticles via coherent diffractive imaging (CDI) within a single X-ray pulse. Since the inevitable rapid destruction of the…
We use single-crystal neutron diffraction to determine the crystal structure symmetry and the magnetic evolution in the rhodium doped iridates $\rm Sr_2Ir_{1-x}Rh_{x}O_4$ ($0\leq x \leq 0.16$). Throughout this doping range, the crystal…
The objective of this article is to study the behavior of electromagnetic field under X-ray diffraction by time-dependent deformed crystals. Derived system of differential equations looks like the Takagi equations in the case of…
An algorithm is developed for structure identification of amorphous carbonaceous nanomaterials with a joint x-ray and neutron diffraction data analysis, using the data on the chemical composition of the sample from other diagnostics. The…