Related papers: Data-Assimilated Crystal Growth Simulation for Mul…

In studying solidification process by simulations on the atomic scale, the modeling of crystal nucleation or amorphisation requires the construction of interatomic interactions that are able to reproduce the properties of both the solid and…

Grazing incidence X-ray diffraction (GIXD) is widely used for the structural characterization of thin films, particularly for analyzing phase composition and the orientation distribution of crystallites. While various tools exist for…

The stacking sequence of hexagonal close-packed and related crystals typically results in steps on vicinal {0001} surfaces that have alternating A and B structures with different growth kinetics. However, because it is difficult to…

Determining crystal structures from experimental powder X-ray diffraction data remains challenging because peak overlap, preferred orientation, and impurity phases obscure atomic arrangements. We present RealPXRD-Solver, a generative model…

Crystalline defects critically influence material properties, necessitating accurate simulation methods. Existing approaches, from atomic-scale configurations to continuum elasticity, face inherent limitations in modeling…

Reaction-Diffusion (RD) systems provide a computational framework that governs many pattern formation processes in nature. Current RD system design practices boil down to trial-and-error parameter search. We propose a differentiable…

In complex multivariate systems, interactions among variables are defined by dependency structures, often encoded as directed acyclic graphs ($\text{DAGs}$). However, dependency structures can vary across subjects, and ignoring this…

From a process development perspective, diamond growth via chemical vapor deposition has made significant strides. However, challenges persist in achieving high quality and large-area material production. These difficulties include…

Crystal Structure Prediction (CSP) is crucial in various scientific disciplines. While CSP can be addressed by employing currently-prevailing generative models (e.g. diffusion models), this task encounters unique challenges owing to the…

Phase field crystals (PFC) are a tool for simulating materials at the atomic level. They combine the small length-scale resolution of molecular dynamics (MD) with the ability to simulate dynamics on mesoscopic time scales. We show how PFC…

Existing Genetic Algorithms for crystal structure and polymorph prediction can suffer from stagnation during evolution, with a consequent loss of efficiency and accuracy. An improved Genetic Algorithm (GA) is introduced herein which…

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…

DNA-coated colloids can self-assemble into an incredible diversity of crystal structures, but applications of this technology are limited by poor understanding and control over the dynamical crystallization pathways. To address this…

Dark-field X-ray Microscopy (DFXM) is a novel diffraction-based imaging technique that non-destructively maps the local deformation from crystalline defects in bulk materials. While studies have demonstrated that DFXM can spatially map 3D…

Despite the huge advancement in knowledge discovery and data mining techniques, the X-ray diffraction (XRD) analysis process has mostly remained untouched and still involves manual investigation, comparison, and verification. Due to the…

Coherent diffraction imaging enables the imaging of individual defects, such as dislocations or stacking faults, in materials.These defects and their surrounding elastic strain fields have a critical influence on the macroscopic properties…

In this work, phase diagrams of a modified two-mode phase-field crystal (PFC) that show two-dimensional (2D) and three-dimensional (3D) crystallographic structures were determined by utilizing a free energy minimization method. In this…

Rapid solidification leads to unique microstructural features, where a less studied topic is the formation of various crystalline defects, including high dislocation densities, as well as gradients and splitting of the crystalline…

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…

Coherent X-ray beams with energies $\geq 50$ keV can potentially enable three-dimensional imaging of atomic lattice distortion fields within individual crystallites in bulk polycrystalline materials through Bragg coherent diffraction…