Related papers: Structure-mining: screening structure models by au…
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 present a novel approach for finding and evaluating structural models of small metallic nanoparticles. Rather than fitting a single model with many degrees of freedom, the approach algorithmically builds libraries of nanoparticle…
We show that the information gained in spectroscopic experiments regarding the number and distribution of atomic environments can be used as a valuable constraint in the refinement of the atomic-scale structures of nanostructured or…
We present a method for predicting the space group of a structure given a calculated or measured atomic pair distribution function (PDF) from that structure. The method utilizes machine learning models trained on more than 100,000 PDFs…
Machine learning models based on convolutional neural networks have been used for predicting space groups of crystal structures from their atomic pair distribution function (PDF). However, the PDFs used to train the model are calculated…
The paper describes an extension of the Liga algorithm for structure solution from atomic pair distribution function (PDF), to handle periodic crystal structures with multiple elements in the unit cell. The procedure is performed in 2…
Equations for the reduced structure function and atomic pair distribution function (PDF) of a textured polycrystalline sample are formulated in terms of the orientational distribution function (ODF) and the structure function from a single…
We validate the use of matrix factorization for the automatic identification of relevant components from atomic pair distribution function (PDF) data. We also present a newly developed software infrastructure for analyzing the PDF data…
We demonstrate spatial mapping of the local and nano-scale structure of thin film objects using spatially resolved PDF analysis of synchrotron x-ray diffraction data. This is demonstrated in a lab-on-chip combinatorial array of sample spots…
An image plate (IP) detector coupled with high energy synchrotron radiation was used for atomic pair distribution function (PDF) analysis, with high probed momentum transfer \Qmax $\leq 28.5$ \RAA from crystalline materials. Materials with…
Data mining is a recognized predictive tool in a variety of areas ranging from bioinformatics and drug design to crystal structure prediction. In the present study, an electronic structure implementation has been combined with structural…
Many disordered crystalline materials show chemical short range order and relaxation of neighboring atoms. Local structural information can be obtained by analyzing the atomic pair distribution function (PDF). The viability of reverse Monte…
Accurate structural analysis is essential to gain physical knowledge and understanding of atomic-scale processes in materials from atomistic simulations. However, traditional analysis methods often reach their limits when applied to…
It is essential to know the arrangement of the atoms in a material in order to compute and understand its properties. Searching for stable structures of materials using first-principles electronic structure methods, such as density…
An algorithm is developed for structure identification of amorphous carbonaceous nanomaterials with a joint x-ray and neutron diffraction data analysis, using the data on the chemical composition of the sample from other diagnostics. The…
Many standard structural quantities, such as order parameters and correlation functions, exist for common condensed matter systems, such as spherical and rod-like particles. However, these structural quantities are often insufficient for…
We extends pair distribution function (PDF) analysis into the small-angle scattering (SAS) regime and describe the data collection protocol for optimum data quality. We also present the PDFgetS3 software package that can be readily used to…
A general spherical harmonics method is described for extracting anisotropic pair distribution functions (PDF) in this work. In the structural study of functional crystallized materials, the investigation of the local structures under the…
We report on a new algorithm for detection of crystallographic information in 3D, as retained in Atom Probe Tomography (APT), with improved robustness and signal detection performance. The algorithm is underpinned by 1D distribution…
One aim of data mining is the identification of interesting structures in data. For better analytical results, the basic properties of an empirical distribution, such as skewness and eventual clipping, i.e. hard limits in value ranges, need…