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Assessing pseudo-automatic model analysis of small-angle scattering data batches from precipitation in alloys
Malmö University, Faculty of Technology and Society (TS), Department of Materials Science and Applied Mathematics (MTM).ORCID iD: 0009-0007-8282-8336
Malmö University, Faculty of Technology and Society (TS), Department of Materials Science and Applied Mathematics (MTM).ORCID iD: 0000-0001-6818-9637
Malmö University, Faculty of Technology and Society (TS), Department of Materials Science and Applied Mathematics (MTM). Division of Mechanics, Materials & Component Design, Lund University, Box 118, Lund, SE-221 00, Sweden.ORCID iD: 0000-0002-7606-1673
Malmö University, Faculty of Technology and Society (TS), Department of Materials Science and Applied Mathematics (MTM). Division of Solid Mechanics, Lund University, Box 118, Lund, SE-221 00, Sweden.ORCID iD: 0000-0001-6532-6720
2026 (English)In: Computer Physics Communications, ISSN 0010-4655, E-ISSN 1879-2944, Vol. 328, p. 1-13, article id 110301Article in journal (Refereed) Published
Abstract [en]

The ability to achieve controlled distributions of precipitates is one of the cornerstones of alloy optimization, in which small-angle scattering (SAS) serves as a powerful technique to characterize these distributions. One method of analyzing SAS data involves form factor intensity models, where modeled distribution parameters are obtained by solving a nonlinear least-squares (NLS) problem. However, the NLS method with a simultaneous search for all model parameters minimizes a very ill-conditioned objective function, which leads to a large number of search iterations and can give inadequate solutions. With the advancement of the 4th generation synchrotron rings and their potentially large datasets, it is increasingly important to find new and efficient numerical strategies for high throughput analysis. As a step in this direction, the purpose of this work is to investigate a pseudo-automatic numerical solution strategy based on the separable NLS method. The strategy is assessed in terms of correlation and precision of the model parameters, as well as convergence of the solution, using both synthetic and experimental scattering datasets. The decoupled fitting approach favors efficient parallelized batch fitting, which provides linear speedup for appropriate workloads. To support further development, the compounded features of the proposed solution strategy are packed into an easily accessible modular framework named python Small Angle Scattering Analysis (pySASA), which is openly available.

Place, publisher, year, edition, pages
Elsevier, 2026. Vol. 328, p. 1-13, article id 110301
Keywords [en]
Parallelization, Separable nonlinear least-squares, Small-angle scattering
National Category
Computer Sciences
Identifiers
URN: urn:nbn:se:mau:diva-87368DOI: 10.1016/j.cpc.2026.110301ISI: 001827114900001Scopus ID: 2-s2.0-105045068560OAI: oai:DiVA.org:mau-87368DiVA, id: diva2:2089623
Funder
Swedish Research CouncilAvailable from: 2026-08-04 Created: 2026-08-04 Last updated: 2026-08-07Bibliographically approved

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Tidefelt, MattiasJönsson, PerOlsson, Pär A TFisk, Martin

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