Related papers: Bayesian Inference for Polycrystalline Materials
Within the calibration of material models, often the numerical results of a simulation model $y$ are compared with the experimental measurements $y^*$. Usually, the differences between measurements and simulation are minimized using least…
Statistically sound crystallographic symmetry classifications are obtained with information theory based methods in the presence of approximately Gaussian distributed noise. A set of three synthetic patterns with strong Fedorov type…
Randomly textured polycrystalline materials of constituents with highly anisotropic nature of grains can be considered globally isotropic. In order to determine the isotropic properties, like elasticity or conductivity, we propose a theory…
We develop a nonparametric Bayesian modeling framework for clustered ordinal responses in developmental toxicity studies, which typically exhibit extensive heterogeneity. The primary focus of these studies is to examine the dose-response…
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 density of states (DOS) is a spectral property of crystalline materials, which provides fundamental insights into various characteristics of the materials. While previous works mainly focus on obtaining high-quality representations of…
Discovering crystal structures with specific chemical properties has become an increasingly important focus in material science. However, current models are limited in their ability to generate new crystal lattices, as they only consider…
This paper presents a two-step Bayesian framework for the estimation of the intrinsic single crystal elastic stiffness parameters from the measurements of spherical indentation stress-strain responses in multiple individual grains of a…
The enormous structural and chemical diversity of metal-organic frameworks (MOFs) forces researchers to actively use simulation techniques on an equal footing with experiments. MOFs are widely known for outstanding adsorption properties, so…
Determination of crystal structures of nanocrystalline or amorphous compounds is a great challenge in solid states chemistry and physics. Pair distribution function (PDF) analysis of X-Ray or neutron total scattering data has proven to be a…
We classify and distinguish optically biaxial materials, which can have triclinic, monoclinic or orthorhombic crystal symmetry, by the degeneracy of the indices of refraction of their four singular optical axes (Windungsachsen) in the…
The orientation of a rigid object can be described by a rotation that transforms it into a standard position. For a symmetrical object the rotation is known only up to multiplication by an element of the symmetry group. Such ambiguous…
We present a general probabilistic formalism for cross-identifying astronomical point sources in multiple observations. Our Bayesian approach, symmetric in all observations, is the foundation of a unified framework for object matching,…
Ongoing advances in scanning probe microscopy techniques are continually expanding the possibilities for nanoscale characterization and correlated studies of functional materials. Here, we demonstrate how a recent extension of piezoresponse…
When a sample's X-ray diffraction pattern (XRD) is measured, the corresponding crystal structure is usually determined by searching for similar XRD patterns in the database. However, if a similar XRD pattern is not found, it is tremendously…
Central quantities in spectroscopy and magnetism of transition ions in crystals are crystal field parameters (CFPs). Nature self-imposed limits on orthorhombic and lower symmetry CFPs, and existence of intrinsically incomparable CFP sets…
A material's properties and functionalities are determined by its chemical constituents and the atomic arrangement in which they crystallize. For the recently discovered pigment YIn$_{1-x}$Mn$_x$O$_3$, for instance, it had been surmised…
This article presents a measurement technique and data analysis tool to perform 3D grain distribution mapping and indexing of oligocrystalline samples using neutrons: Laue three-dimensional neutron diffraction (Laue3DND). The approach…
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…
Homogeneous nucleation process of polyethylene (PE) is studied with full-atom molecular dynamic simulation. To account the complex shape with low symmetry and the peculiar intra-chain conformational order of polymer, we introduce a shape…