Related papers: Simulation package for solving dynamic diffraction…
The light propagation through one-dimensional photonic crystal using Four-wave mixing (FWM) nonlinear process is modeled. The linear and nonlinear indexes of refraction are approximated with the first Fourier harmonic term. Based on this…
The diffraction pattern of a single non-periodic compact object, such as a molecule, is continuous and is proportional to the square modulus of the Fourier transform of that object. When arrayed in a crystal, the coherent sum of the…
Electron diffraction through a thin patterned silicon membrane can be used to create complex spatial modulations in electron distributions by varying the intensity of different reflections using parameters such as crystallographic…
Scalar diffraction calculations such as the angular spectrum method (ASM) and Fresnel diffraction, are widely used in the research fields of optics, X-rays, electron beams, and ultrasonics. It is possible to accelerate the calculation using…
Development generating diffraction-related valuable expressions and formulas capable of initiating new era for diffraction and for scientific domains that use it provided. The main expression, among these, gives diffracted intensity as…
Scattering maps from strained or disordered nano-structures around a Bragg reflection can either be computed quickly using approximations and a (Fast) Fourier transform, or using individual atomic positions. In this article we show that it…
Crystalline defects critically influence material properties, necessitating accurate simulation methods. Existing approaches, from atomic-scale configurations to continuum elasticity, face inherent limitations in modeling…
We present a simplified model for dynamical diffraction of particles through a periodic thick perfect crystal based on repeated application of a coherent beam splitting unitary at coarse-grained lattice sites. By demanding translational…
A real-space formalism for density-functional perturbation theory (DFPT) is derived and applied for the computation of harmonic vibrational properties in molecules and solids. The practical implementation using numeric atom-centered…
Recent interest in structure solution and refinement using electron diffraction (ED) has been fuelled by its inherent advantages when applied to crystals of sub-micron size, as well as a better sensitivity to light elements. Currently, data…
Multi-dimensional Fourier transforms are key mathematical building blocks that appear in a wide range of applications from materials science, physics, chemistry and even machine learning. Over the past years, a multitude of software…
The Fragile Points Method (FPM) is an elementarily simple Galerkin meshless method, employing Point-based discontinuous trial and test functions only, without using element-based trial and test functions. In this study, the algorithmic…
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…
The traditional Bragg crystal diffraction experiments use X-rays, harming the participants bodies. Therefore, many universities have not offered this basic experiment. Although microwave simulation Bragg experiments can reduce harm, there…
Solving crystal structures from kinematical X-ray or electron diffraction patterns of single crystals requires many more diffracted beams to be recorded than there are atoms in the structure, since the phases of the structure factors can…
Atomic level defects such as dislocations play key roles in determining the macroscopic properties of crystalline materials. Their effects are important and wide-reaching, and range from increased chemical reactivity to enhanced mechanical…
Fractional differential equations (FDEs) are an extension of the theory of fractional calculus. However, due to the difficulty in finding analytical solutions, there have not been extensive applications of FDEs until recent decades. With…
An algorithm for determining crystal structures from diffraction data is described which does not rely on the usual Fourier-space formulations of atomicity. The new algorithm implements atomicity constraints in real-space, as well as…
Using diffusion models to solve inverse problems is a growing field of research. Current methods assume the degradation to be known and provide impressive results in terms of restoration quality and diversity. In this work, we leverage the…
We present here a real-time analysis of diffraction images acquired at high frame-rate (925 Hz) and its application to macromolecular serial crystallography. The software uses a new signal separation algorithm, able to distinguish the…