TY - VIDEO A1 - Pauw, Brian Richard T1 - "Ultima Ratio": Multi-scale, high-resolution 3D-FFT scattering pattern simulations N2 - This talk highlights a proof-of-concept that demonstrates the ability to calculate high-resolution Fourier transforms. These can be combined with multi-scale modeling to simulate scattering over a wide range, from small-angle scattering to XRD and PDF. The preprint documenting this is available on the ArXiv here: https://doi.org/10.48550/arXiv.2303.13435 The Jupyter notebook, VASP calculation details and MOUSE measured scattering patterns are available from this Zenodo repository: https://dx.doi.org/10.5281/zenodo.7764045 KW - Video KW - Simulation KW - High-resolution KW - Fourier Transform KW - 3D FFT KW - Nanomaterial KW - Metal organic framework KW - MOF KW - SAXS KW - XRD KW - PDF KW - X-ray diffraction KW - Pair distribution function KW - Small-angle X-ray scattering PY - 2023 UR - https://www.youtube.com/watch?v=lEApkOqR5e8 PB - YouTube, LLC CY - San Bruno, CA, USA AN - OPUS4-57212 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Pauw, Brian Richard A1 - Laskina, Sofya A1 - Naik, Aakash Ashok A1 - Smales, Glen Jacob A1 - George, Janine A1 - Breßler, Ingo A1 - Benner, Philipp T1 - "Ultima Ratio": Simulating wide-range X-ray scattering and diffraction N2 - We demonstrate a strategy for simulating wide-range X-ray scattering patterns, which spans the small- and wide scattering angles as well as the scattering angles typically used for Pair Distribution Function (PDF) analysis. Such simulated patterns can be used to test holistic analysis models, and, since the diffraction intensity is on the same scale as the scattering intensity, may offer a novel pathway for determining the degree of crystallinity. The "Ultima Ratio" strategy is demonstrated on a 64-nm Metal Organic Framework (MOF) particle, calculated from Q < 0.01 1/nm up to Q < 150 1/nm, with a resolution of 0.16 Angstrom. The computations exploit a modified 3D Fast Fourier Transform (3D-FFT), whose modifications enable the transformations of matrices at least up to 8000^3 voxels in size. Multiple of these modified 3D-FFTs are combined to improve the low-Q behaviour. The resulting curve is compared to a wide-range scattering pattern measured on a polydisperse MOF powder. While computationally intensive, the approach is expected to be useful for simulating scattering from a wide range of realistic, complex structures, from (poly-)crystalline particles to hierarchical, multicomponent structures such as viruses and catalysts. KW - X-ray KW - Simulation KW - 3D Fourier Transform KW - High resolution KW - XRD KW - SAXS KW - PDF KW - Total scattering KW - X-ray scattering KW - Metal organic framework KW - Electron density map KW - FFT PY - 2023 U6 - http://nbn-resolving.de/urn/resolver.pl?urn:nbn:de:kobv:b43-572067 VL - Cornell University SP - 1 EP - 12 PB - Ithaca, NY AN - OPUS4-57206 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Ewert, Uwe A1 - Deresch, Andreas A1 - Bellon, Carsten A1 - Jaenisch, Gerd-Rüdiger ED - Chimenti, D.E. ED - Bond, L.J. ED - Thompson, D.O. T1 - A benchmark concept for simulation in radiographic testing N2 - The new standard ISO 17636–2:2013 'NDT of welds: Radiographic testing - Part 2: X- and gamma ray techniques with digital detectors' describes a complex procedure for film replacement by phosphor imaging plates and digital detector arrays. RT modeling software should consider these detector types, X-ray film, and the standard requirements for image quality. Practitioners expect the same visibility of image quality indicators (IQI) in the simulated radiographs as in the experimental exposures. The proposed benchmark test is based on the comparison of experimental radiographs taken at BAM with modeled ones of participants. The experimental setup and the determination of the equivalent penetrameter sensitivity (EPS) as described in the procedure of ASTM E 746 are used for quantitative evaluation of the achievable contrast sensitivity for step hole IQIs as considered in Annex B of ISO 17636-2. System classification data for Computed Radiography (CR) and film systems will be provided by BAM according to ISO 11699–1 for selected film systems and according to ASTM E 2446 for selected CR systems. The classification of films and digital detectors is based on the measurement of the dose response function, the basic spatial resolution (SRb) of the image, and the measured image noise, which depends on the detector efficiency, the quantum statistics, and the detector fixed pattern noise. T2 - 40th Annual review of progress in quantitative nondestructive evaluation CY - Baltimore, Maryland, USA DA - 21.07.2013 KW - Digital radiography KW - Computed radiography KW - Benchmark KW - EPS KW - Modeling KW - Simulation KW - Contrast to noise ratio KW - Observer model PY - 2014 SN - 978-0-7354-1212-5 SN - 978-0-7354-1211-8 U6 - https://doi.org/10.1063/1.4865044 SN - 0094-243X N1 - Serientitel: AIP conference proceedings – Series title: AIP conference proceedings VL - 33A SP - 1816 EP - 1823 PB - AIP Publishing AN - OPUS4-30904 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Ehlert, Christopher A1 - Holzwebe, Markus A1 - Lippitz, Andreas A1 - Unger, Wolfgang A1 - Saalfrank, P. T1 - A detailed assignment of NEXAFS resonances of imidazolium based ionic liquids N2 - In Near Edge X-Ray Absorption Fine Structure (NEXAFS) spectroscopy X-Ray photons are used to excite tightly bound core electrons to low-lying unoccupied orbitals of the system. This technique offers insight into the electronic structure of the system as well as useful structural information. In this work, we apply NEXAFS to two kinds of imidazolium based ionic liquids ([CnC1im]+ [NTf2]− and [C4C1im]+ [I]−). A combination of measurements and quantum chemical calculations of C K and N K NEXAFS resonances is presented. The simulations, based on the transition potential density functional theory method (TP-DFT), reproduce all characteristic features observed by the experiment. Further, a detailed assignment of resonance features to excitation centers leads to a consistent interpretation of the spectra. T2 - 52nd Symposium on Theoretical Chemistry (STC2016) CY - Ruhr Universität Bochum, Germany DA - 26.9.2016 KW - NEXAFS KW - Simulation KW - Ionic liquid PY - 2016 AN - OPUS4-38276 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Deresch, Andreas A1 - Jaenisch, Gerd-Rüdiger A1 - Bellon, Carsten T1 - A fast general spectrum model for quantitative radiography simulation N2 - One essential step on the way towards accurate quantitative simulation of radiographic testing is an accurate description of the utilized energy spectrum of X-ray photons. For use in general purpose simulation tools, the spectra of X-ray tubes have to be described by a model covering at least the intended range of applications. This range includes transmission tubes as well as direct beam tubes with varying angles of incidence and emission, for a number of typical target materials. In radiographic testing acceleration voltages frequently reach up to 450 kV for direct beam targets and up to 225 kV for transmission targets, with even higher voltages available or being developed. Currently used models are unable to cover the whole range of configurations. Here a model is presented that employs a unified approach for simulating the photon energy spectra for transmission and direct beam targets composed of arbi-trary homogeneous materials. In order to achieve this, a detailed model of electron transport within the target is employed. The validity of the developed model is shown through comparisons with Monte Carlo simulations as well as measurements for a number of different configurations. T2 - 19th World Conference on Nondestructive Testing CY - Munich, Germany DA - 13.06.2016 KW - Measurements KW - X-ray spectra KW - Simulation KW - Electron transport PY - 2016 U6 - http://nbn-resolving.de/urn/resolver.pl?urn:nbn:de:kobv:b43-365959 SN - 978-3-940283-78-8 VL - 158 SP - 1 EP - 7 PB - DGZfP CY - Berlin, Germany AN - OPUS4-36595 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Bellon, Carsten A1 - Deresch, Andreas A1 - Jaenisch, Gerd-Rüdiger T1 - A fast general spectrum model for quantitative radiography simulation N2 - A model is presented that employs a unified approach for simulating the photon energy spectra for transmission and direct beam targets composed of arbitrary homogeneous materials. In order to achieve this, a detailed model of electron transport within the target is employed. The validity of the developed model is shown through comparisons with Monte Carlo simulations as well as measurements for a number of different configurations. T2 - 19th World Conference on Non-Destructive Testing CY - Munich, Germany DA - 13.06.2016 KW - Modelling KW - Radiography KW - Simulation KW - X-ray spectrum PY - 2016 AN - OPUS4-36628 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - THES A1 - Charmi, Amir T1 - A multiscale numerical framework for the simulation of anistropic material response of additively manufactured stainless steel 316L undergoing large plastic deformation N2 - Additive manufacturing (AM) offers significantly greater freedom of design compared to conventional manufacturing processes since the final parts are built layer by layer. This enables metal AM, also known as metal 3D printing, to be utilized for improving efficiency and functionality, for the production of parts with very complex geometries, and rapid prototyping. However, despite many technological advancements made in recent years, several challenges hinder the mass adoption of metal AM. One of these challenges is mechanical anisotropy which describes the dependency of material properties on the material orientation. Therefore, in this work, stainless steel 316L parts produced by laser-based powder bed fusion are used to isolate and understand the root cause of anisotropy in AM parts. Furthermore, an efficient and accurate multiscale numerical framework is presented for predicting the deformation behavior of actual AM parts on the macroscale undergoing large plastic deformations. Finally, a novel constitutive model for the plastic spin is formulated to capture the influence of the microstructure evolution on the material behavior on the macroscale. KW - Additive Fertigung KW - Austenitischer Stahl KW - Finite-Elemente-Methode KW - Mehrskalenmodell KW - Simulation PY - 2024 U6 - http://nbn-resolving.de/urn/resolver.pl?urn:nbn:de:gbv:wim2-20240207-173356-002 SP - 1 EP - 163 PB - Bauhaus-Universität Weimar CY - Weimar AN - OPUS4-59511 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Jaenisch, Gerd-Rüdiger A1 - Deresch, Andreas A1 - Bellon, Carsten A1 - Schumm, A. A1 - Guerin, P. ED - Chimenti, D.E. ED - Bond, L.J. ED - Thompson, D.O. T1 - A proposed benchmark for simulation in radiographic testing N2 - The purpose of this benchmark study is to compare simulation results predicted by various models of radiographic testing, in particular those that are capable of separately predicting primary and scatter radiation for specimens of arbitrary geometry. T2 - 40th Annual review of progress in quantitative nondestructive evaluation CY - Baltimore, Maryland, USA DA - 21.07.2013 KW - Benchmark KW - Simulation KW - Radiographic testing PY - 2014 SN - 978-0-7354-1212-5 SN - 978-0-7354-1211-8 U6 - https://doi.org/10.1063/1.4865082 SN - 0094-243X N1 - Serientitel: AIP conference proceedings – Series title: AIP conference proceedings VL - 1581 SP - 2101 EP - 2106 PB - AIP Publishing AN - OPUS4-30756 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Jaenisch, Gerd-Rüdiger A1 - Bellon, Carsten A1 - Schumm, A. A1 - Tabary, J. A1 - Duvauchelle, P. ED - Thompson, D. O. ED - Chimenti, D. E. T1 - A proposed benchmark problem for scatter calculations in radiographic modelling T2 - 35th Annual Review of Progress in Quantitative Nondestructive Evaluation CY - Chicago, IL, USA DA - 2008-07-20 KW - Radiography KW - Justifications or modifications of Monte Carlo methods KW - Emission KW - Absorption, and scattering of electromagnetic radiation KW - X-ray scattering KW - Radiographie KW - Simulation KW - Benchmark KW - Monte Carlo Verfahren KW - Streustrahlung PY - 2009 SN - 978-0-7354-0629-2 SN - 0743-0760 SN - 0094-243X N1 - Serientitel: AIP conference proceedings – Series title: AIP conference proceedings IS - 1096 SP - 1930 EP - 1937 PB - American Institute of Physics CY - Melville, NY AN - OPUS4-20134 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Vöse, Markus A1 - Fedelich, Bernard A1 - Owen, J. T1 - A simplified model for creep induced grain boundary cavitation validated by multiple cavity growth simulations N2 - Simulations of cavitation processes on a grain boundary under creep conditions have been carried out, taking into account nucleation, growth, coalescence and sintering of multiple cavities. Cavity growth rates have been calculated through a resolution procedure based on the use of holomorphic complex functions. Three dimensionless parameters have been identified that are responsible for the cavitation development. Parameter studies have been carried out in order to characterise the mechanisms that are responsible for the cavitation development. These studies have been used to develop a physically motivated, simplified model in order to describe the cavitation development of the simulations in terms of global state variables. The simplified model is able to reproduce the cavitation development for all considered combinations of the dimensionless parameters and allows the description of the thickening behaviour of a cavitating grain boundary. KW - Creep damage KW - Grain boundary diffusion KW - Cavitation KW - Simulation PY - 2012 U6 - https://doi.org/10.1016/j.commatsci.2012.01.033 SN - 0927-0256 VL - 58 SP - 201 EP - 213 PB - Elsevier CY - Amsterdam AN - OPUS4-25630 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER -