Related papers: Bayesian Inference for Polycrystalline Materials
Scientists use imaging to identify objects of interest and infer properties of these objects. The locations of these objects are often measured with error, which when ignored leads to biased parameter estimates and inflated variance.…
The wide-angle scattering of X-rays by anisotropic powders of nano-layered crystallites (nano-stacks) is addressed. Assuming that the orientation distribution probability function f of the nano-stacks only depends on the deviation of the…
With using of point-dipole model the theoretical calculations of main refractive indices and orientation of indicatrix of 18 minerals are performed. The feature of studied minerals is the statistically disordered arrangement of CO3, SO4,…
Efficiently predicting properties of porous crystalline materials has great potential to accelerate the high throughput screening process for developing new materials, as simulations carried out using first principles model are often…
Polymorphism, the ability of a compound to crystallize in multiple distinct structures, plays a vital role in determining the physical, chemical, and functional properties of materials. Accurate identification and prediction of polymorphic…
Crystal orientation mapping experiments typically measure orientations that are similar within grains and misorientations that are similar along grain boundaries. Such (mis)orientation data will cluster in (mis)orientation space and…
Organic molecular crystals are ideally placed to become next-generation piezoelectric materials due to their diverse chemistries that can be used to engineer tailor-made solid-state assemblies. Using crystal engineering principles, and…
The orientational correlation scheme introduced earlier for tetrahedral molecules is extended for being able to classify orientational correlations between pairs of high symmetry molecules. While in the original algorithm a given…
The structures and electronic states in all polymorphs of poly(vinylidene fluoride) (PVDF) were calculated in various levels using the CRYSTAL software. The calculated lattice constants with PBE0/cc-pVTZ agreed well with experimental…
Austenite grains that underwent the f.c.c. to b.c.c. (or b.c.t.) transformation are typically composed of 24 Kurdjumov-Sachs variants that can be categorized by three axes of Bain transformations; thus, a complete transformation generally…
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…
We present a Bayesian inference methodology for the estimation of orbital parameters on single-line spectroscopic binaries with astrometric data, based on the No-U-Turn sampler Markov chain Monte Carlo algorithm. Our approach is designed to…
Predicting material properties base on micro structure of materials has long been a challenging problem. Recently many deep learning methods have been developed for material property prediction. In this study, we propose a crystal…
Crystalline materials used in technological applications are often complex assemblies composed of multiple phases and differently oriented grains. Robust identification of the phases and orientation relationships from these samples is…
The robust and automated determination of crystal symmetry is of utmost importance in material characterization and analysis. Recent studies have shown that deep learning (DL) methods can effectively reveal the correlations between X-ray or…
This paper addresses the structural characterisation of a series of U/Fe, U/Co and U/Gd multilayers. X-ray reflectivity has been employed to investigate the layer thickness and roughness parameters along the growth direction and high-angle…
The Hapke model has been widely used to describe the photometrical behavior of planetary surface through the Bi-directional Reflectance Distribution Function (BRDF), but the uncertainties about retrieved parameters has been difficult to…
Noncentrosymmetric materials play a critical role in many important applications such as laser technology, communication systems,quantum computing, cybersecurity, and etc. However, the experimental discovery of new noncentrosymmetric…
Many optical approaches have been used to examine the composition and structure of gemstones, both recently and throughout history. The nonlinear optical behavior of different gemstones has not been investigated, and the higher order terms…
In view of the strong anisotropy of oxygen diffusion in high-Tc ceramic YBa2Cu3Ox, it is supposed that a polycrystalline sample of this material can be presented as consisting of crystal grains where each grain was formed by a certain…