Related papers: Simulations of x-ray diffraction from uniaxially-c…
Molecular and polymeric crystals show a wide range of functional properties that arise from the interplay between the atomic-scale structure of their constituent molecules and the organization of these molecules within the crystal lattice…
Ultrafast lattice deformation of tens to hundreds of nanometer thick metallic crystals, after femtosecond laser excitation, was measured directly using 8.04 keV subpicosecond x-ray and 59 keV femtosecond electron pulses. Coherent phonons…
X-ray diffraction with high spatial resolution is a prerequisite for the characterization of (poly)-crystalline materials on micro- or nanoscopic scales. This can be achieved by utilizing a focused X-ray beam and scanning of the sample.…
We carried out simulations of crystal truncation rod (CTR) scatterings, i.e., one of the surface X-ray diffraction techniques with atomic resolution, from a monolayer He film adsorbed on graphite. Our simulations reveal that the 00L rod…
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…
The prototypical $\alpha\to\omega$ phase transition in zirconium is an ideal test-bed for our understanding of polymorphism under extreme loading conditions. After half a century of study, a consensus had emerged that the transition is…
Combining an x-ray free electron laser (XFEL) with high power laser drivers enables the study of phase transitions, equation-of-state, grain growth, strength, and transformation pathways as a function of pressure to 100s GPa along different…
X-ray free-electron lasers (XFELs) of high brightness have opened new opportunities for exploring ultrafast dynamical processes in matter, enabling imaging and movies of single molecules and particles at atomic resolution. In this paper, we…
Here we use large-scale molecular dynamics (MD) simulations of the high-rate deformation of nanocrystalline tantalum to investigate the processes associated with plastic deformation for strains up to 100%. We use initial atomic…
Materials identification and structural understanding from powder X-ray diffraction (PXRD) data is a long-standing challenge in materials science, fundamental to discovering and characterizing novel materials. A prerequisite for full…
We demonstrate that powder diffraction data can be collected from sub-micron crystals of a mbrane protein with nearly two orders of magnitude more atoms than the molecules commonly used for powder diffraction. The crystals of photosystem-1…
Atomic scale simulations are a key element of modern science in that they allow to understand, and even predict, complex physical or chemical phenomena on the basis of the fundamental laws of nature. Among the different existing atomic…
The diffraction of fast atoms at crystal surfaces is ideal for a detailed investigation of the surface electronic density. However, instead of sharp diffraction spots, most experiments show elongated streaks characteristic of inelastic…
Crystalline phase structure is essential for understanding the performance and properties of a material. Therefore, this study identified and quantified the crystalline phase structure of a sample based on the diffraction pattern observed…
Determining crystal structures from powder X-ray diffraction (PXRD) has been a significant challenge in materials science, particularly when experimental data contain noise or the target structure has a high complexity. While recent AI…
A method for estimating the relative content of crystalline phases of a multiphase sample, based on probabilistic analysis of the intensities of the diffraction pattern reflexes, has been developed. The method is based on the introduction…
X-ray single particle imaging involves the measurement of a large number of noisy diffraction patterns of isolated objects in random orientations. The missing information about these patterns is then computationally recovered in order to…
Crystal structure determination from powder diffraction patterns is a complex challenge in materials science, often requiring extensive expertise and computational resources. This study introduces DiffractGPT, a generative pre-trained…
Visualization of internal deformation fields in crystalline materials helps bridge the gap between theoretical models and practical applications. Applying Bragg coherent diffraction imaging under X-ray dynamical diffraction conditions…
Aluminum single crystals are tested using X-Ray Bragg diffraction, which may have applications in microscopy and electronics fabrication industry. Yet, their efficiency for x- ray beam diffraction depends on the accurate crystal…