Related papers: A Noise-Robust Data Assimilation Method for Crysta…
Theoretical calculations of materials have in recent years shown promise in facilitating the analysis of convoluted experimental data. This is particularly invaluable in complex systems or for materials subject to certain environmental…
A method is suggested for estimation of structural properties of amorphous fullerene and its derivatives produced by vacuum annealing. The method is based on the fitting of the neutron or x-ray powder diffraction patterns for scattering…
Compositional disorder is common in crystal compounds. In these compounds, some atoms are randomly distributed at some crystallographic sites. For such compounds, randomness forms many non-identical independent structures. Thus, calculating…
Global optimization of crystal compositions is a significant yet computationally intensive method to identify stable structures within chemical space. The specific physical properties linked to a three-dimensional atomic arrangement make…
Possible crystalline modifications of chemical compounds at low temperatures correspond to local minima of the energy landscape. Determining these minima via simulated annealing is one method for the prediction of crystal structures, where…
Multiphase powder X-ray diffraction (PXRD) analysis remains a fundamental bottleneck in structure identification, as real-world synthesis often produces complex mixtures whose constituent phases (components) cannot be reliably disentangled.…
Recent advances in high-throughput experimentation for combinatorial studies have accelerated the discovery and analysis of materials across a wide range of compositions and synthesis conditions. However, many of the more powerful…
Powder diffraction is a primary structural characterization tool in materials science, yet automated phase identification remains a major bottleneck for autonomous discovery. Existing workflows rely heavily on search--match heuristics and…
Crystalline structure prediction is an essential prerequisite for designing materials with targeted properties. Yet, it is still an open challenge in materials design and drug discovery. Despite recent advances in computational materials…
Classifying a crystalline solid's phase using X-ray diffraction (XRD) is a challenging endeavor, first because this is a poorly constrained problem as there are nearly limitless candidate phases to compare against a given experimental…
Volumetric crystal structure indexing and orientation mapping are key data processing steps for virtually any quantitative study of spatial correlations between the local chemistry and the microstructure of a material. For electron and…
Crystal truncation rods calculated in the kinematical approximation are shown to quantitatively agree with the sum of the diffracted waves obtained in the two-beam dynamical calculations for different reflections along the rod. The choice…
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…
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…
Development of new functional ceramics is important for several applications, including electrochemical batteries and fuel cells. Computational prescreening and selection of such materials can help discover novel materials but is…
We propose a penalized likelihood method to jointly estimate multiple precision matrices for use in quadratic discriminant analysis and model based clustering. A ridge penalty and a ridge fusion penalty are used to introduce shrinkage and…
Conformal prediction (CP) is a distribution-free method to construct reliable prediction intervals that has gained significant attention in recent years. Despite its success and various proposed extensions, a significant practical feature…
The multi-wavelength anomalous diffraction (MAD) method is used to determine phase information in x-ray crystallography by employing dispersion corrections from heavy atoms on coherent x-ray scattering. X-ray free-electron lasers (FELs)…
Constructing a quantum description of crystals from scattering experiments is of paramount importance to explain their macroscopic properties and to evaluate the pertinence of theoretical ab-initio models. While reconstruction methods of…
High-throughput density-functional calculations of solids are extremely time consuming. As an alternative, we here propose a machine learning approach for the fast prediction of solid-state properties. To achieve this, LSDA calculations are…