Cluster-mining: an approach for determining core structures of metallic nanoparticles from atomic pair distribution function data
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99 GENERAL AND MISCELLANEOUS↗
Engineering topics
Juhas, Pavol
Publications and source records attributed to Juhas, Pavol.
Complex imaging of phase domains by deep neural networks
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Wu, Longlong↗
Provenance infrastructure for multimodal x-ray experiments and reproducible analysis
Exploring relationships between material structures and desired properties for material discovery and synthesis requires mining machine-readable databases and linking experimental data with sufficiently rich annotations. There are vast gaps both in these data sources and in the connections between them. We present a provenance-based data management and analysis framework that enables capturing, persisting, and reanalyzing experimental data from the BNL National Synchrotron Light Source II (NSLS-II). Our system leverages NSLS-II Bluesky for experimental data acquisition, captures analysis parameters, and enriches the search space with results from the scientific literature. We describe in detail the challenges and benefits of data-driven approaches when comparing computational and experimental data, such as the multiple possible scenarios of interest in often ill-posed inverse problems and missing data. Our infrastructure utilizes the NSLS-II event model and includes discovery mechanisms across multiple beamlines. A text and data mining module using natural language processing classification techniques extracts relevant information from the literature that is added to data sources. We describe a provenance acquisition and analysis rerun workflow based on a directed acyclic graph that keeps track of process and data provenance and allows to replay analysis.
97 MATHEMATICS AND COMPUTING↗
PDFgetN3: Atomic Pair Distribution Functions From Neutron Powder Diffraction Data Using ad hoc Corrections
We describe PDFgetN3, a new software tool for the extraction of PDF from neutron powder diffraction intensity data. We demonstrate its use with constant wavelength neutron data measured at the new powder diffractometer PEARL at the Delft University of Technology (TU), Delft. PDFgetN3 uses an ad hoc data collection protocol similar to PDFgetX3. Here, the quality of the resulting PDFs is assessed by structure refinement and by comparison with established results from synchrotron x-ray scattering.
97 MATHEMATICS AND COMPUTING↗
Robust Nanostructure from High Throughput Powder Diffraction Data
Modern materials under study for next generation technologies in energy conversion and storage, environmental remediation, and health are highly complex, often heterogeneous and nano-structured. Here we refer to these as real materials.
36 MATERIALS SCIENCE↗