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Machine learning-accelerated small-angle X-ray scattering analysis of disordered two- and three-phase materials
RISE Research Institutes of Sweden, Bioeconomy and Health, Agriculture and Food. Chalmers University of Technology, Sweden; University of Gothenburg, Sweden.ORCID iD: 0000-0002-5956-9934
RISE Research Institutes of Sweden, Digital Systems, Mobility and Systems.ORCID iD: 0000-0001-7877-2121
RISE Research Institutes of Sweden, Bioeconomy and Health, Material and Surface Design.ORCID iD: 0000-0002-9663-7705
RISE Research Institutes of Sweden, Digital Systems, Mobility and Systems.ORCID iD: 0000-0001-7879-4371
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2022 (English)In: Frontiers in Materials, ISSN 2296-8016, Vol. 9, article id 956839Article in journal (Refereed) Published
Abstract [en]

Small-angle X-ray scattering (SAXS) is a useful technique for nanoscale structural characterization of materials. In SAXS, structural and spatial information is indirectly obtained from the scattering intensity in the spectral domain, known as the reciprocal space. Therefore, characterizing the structure requires solving the inverse problem of finding a plausible structure model that corresponds to the measured scattering intensity. Both the choice of structure model and the computational workload of parameter estimation are bottlenecks in this process. In this work, we develop a framework for analysis of SAXS data from disordered materials. The materials are modeled using Gaussian Random Fields (GRFs). We study the case of two phases, pore and solid, and three phases, where a third phase is added at the interface between the two other phases. Further, we develop very fast GPU-accelerated, Fourier transform-based numerical methods for both structure generation and SAXS simulation. We demonstrate that length scales and volume fractions can be predicted with good accuracy using our machine learning-based framework. The parameter prediction executes virtually instantaneously and hence the computational burden of conventional model fitting can be avoided. Copyright © 2022 Röding, Tomaszewski, Yu, Borg and Rönnols.

Place, publisher, year, edition, pages
Frontiers Media S.A. , 2022. Vol. 9, article id 956839
Keywords [en]
boosted trees, disordered material, Gaussian random field, machine learning, porous material, regression, small angle X-ray scattering, Gaussian distribution, Inverse problems, Learning systems, Numerical methods, X ray scattering, Boosted tree, Disordered materials, Gaussian random fields, Machine-learning, Scattering intensity, Three phase, Three phasis, Two phase, Porous materials
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Natural Sciences
Identifiers
URN: urn:nbn:se:ri:diva-61213DOI: 10.3389/fmats.2022.956839Scopus ID: 2-s2.0-85139550056OAI: oai:DiVA.org:ri-61213DiVA, id: diva2:1716747
Note

Funding details: 2019-01295; Funding details: Vetenskapsrådet, VR, 2018-06378; Funding text 1: MR acknowledges the financial support of the Swedish Research Council for Sustainable Development (grant number 2019-01295). SY acknowledges the financial support of the Swedish Research Council (grant number 2018-06378).

Available from: 2022-12-06 Created: 2022-12-06 Last updated: 2024-01-10Bibliographically approved

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Röding, MagnusTomaszewski, PiotrYu, ShunBorg, MarkusRönnols, Jerk

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