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Eingeladener Vortrag
- nein (53)
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
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.
The new standard ISO 176362:2013 '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 116991 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.
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.
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.
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.
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.
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.
Das Ziel der vorliegenden Vorstudie ist es, die grundsätzlichen Anforderungen, Funktionen und Möglichkeiten vorhandener Software zur Simulation schweißbedingter Phänomene (Prozess-, Struktur- und Werkstoffsimulation) zu erarbeiten und gegenüberzustellen. Die notwendigen Eingabedaten, die vorausgesetzte Anwendererfahrung, sowie die Systemanforderungen und der Rechenzeitbedarf werden für sowohl kommerziell erhältliche als auch zur Zeit noch rein in der Forschung angewandte Programme berücksichtigt.
Nach Aufarbeitung des heutigen Kenntnisstandes der Schweißsimulation wird aktuell verfügbare Software diskutiert. Diese Programme lassen sich in Anlehnung an Radaj in drei Teilbereiche (Software für Struktursimulation, Prozesssimulation und Werkstoffsimulation) unterteilen. Schließlich wird auf notwendige Eingabedaten, hier vor Allem auf die Werkstoffkennwerte, eingegangen. Da die quantitative Aussagekraft der Simulationsergebnisse gewährleistet werden muss, ist eine umfassende Prüfung der Plausibilität und der Genauigkeit der experimentell bestimmten Werkstoffkennwerte notwendig.
Accessing radiation damage to biomolecules on the nanoscale by particle-scattering simulations
(2023)
Radiation damage to DNA plays a central role in radiation therapy to cure cancer. The physico-chemical and biological processes involved encompass huge time and spatial scales. To obtain a comprehensive understanding on the nano and the macro scale is a very challenging tasks for experimental techniques alone. Therefore particle-scattering simulations are often applied to complement measurements and aide their interpretation, to help in the planning of experiments, to predict their outcome and to test damage models. In the last years, powerful multipurpose particle-scattering framework based on the Monte-Carlo simulation (MCS) method, such as Geant4 and Geant4-DNA, were extended by user friendly interfaces such as TOPAS and TOPAS-nBio. This shifts their applicability from the realm of dedicated specialists to a broader range of scientists. In the present review we aim to give an overview over MCS based approaches to understand radiation interaction on a broad scale, ranging from cancerous tissue, cells and their organelles including the nucleus, mitochondria and membranes, over radiosensitizer such as metallic nanoparticles, and water with additional radical scavenger, down to isolated biomolecules in the form of DNA, RNA, proteins and DNA-protein complexes. Hereby the degradation of biomolecules by direct damage from inelastic scattering processes during the physical stage, and the indirect damage caused by radicals during the chemical stage as well as some parts of the early biological response is covered. Due to their high abundance the action of hydroxyl radicals (•OH) and secondary low energy electrons (LEE) as well as prehydrated electrons are covered in additional detail. Applications in the prediction of DNA damage, DNA repair processes, cell survival and apoptosis, influence of radiosensitizer on the dose distribution within cells and their organelles, the study of linear energy transfer (LET), the relative biological effectiveness (RBE), ion beam cancer therapy, microbeam radiation therapy (MRT), the FLASH effect, and the radiation induced bystander effect are reviewed.
This paper deals with life prediction by observation and simulation of short fatigue cracks in cyclically loaded smooth and notched specimens made of 0.15 wt-% carbon steel SAE1017. The measured crack behaviour was simulated in a microstructural environment. Reference tests under constant amplitude loading allowed to determine model parameters and hence a reasonable life prediction by simulation resulted even for service loading. Short crack behaviour was a measurable property for damage also to compare smooth and notched specimens.
For decades, the low-strain impact integrity testing using a hammer blow is well established as a method of quality assurance for various pile types. However, this method has its limitations. Our research and development focuses on improving the excitation signal using a shaker system in contrast to the standard hammer method. Another approach is to increase the amount of sensors used during testing. The purpose is to identify the direction of wave propagation which gives advantages under difficult conditions, such as piles below structures.
Pile integrity testing (PIT) using a shaker system was performed on two 11 m long piles of 90 cm in diameter. While one pile was intact, the other one showed a flaw at approx. 3.5 m below pile top, which was confirmed by standard PIT in 2012. A logarithmic sweep between 500 Hz and 1 KHz of 0.1 s was used as the input signal, being vertically injected into the pile. Prior to that, simulations on similar pile geometries showed that the depth of the pile toe as well as flaws within the pile can be extracted by applying regularized deconvolution. The result is the impulse response in the time domain.
The application of deconvolution on the measured signals shows that it is possible to identify the pile length but it is more difficult to clearly extract the flaw’s position in the pile. Additional digital signal processing techniques and the improvement of the regularized deconvolution method as well as the experimental setup need to be investigated.
Another way to improve the PIT method is to use a multichannel sensor arrangement. By arranging several accelerometers vertically along the accessible part of the pile shaft, it is possible to distinguish between downward and upward traveling waves. Furthermore, it is possible to estimate the unknown wave speed, which gives the possibility of more accurate pile length calculations. The method was evaluated successfully during a measurement campaign of a slab foundation with subjacent piles. In 20 of 28 cases the pile length could be detected accurately.
Non-destructive testing of rail tracks is carried out by using rail inspection cars equipped with ultrasonic and eddy current measurement. The evaluation of test data is mainly done manually, supported by a software tool which pre-selects relevant indications shown to the evaluators. The resulting indications have to be checked on-site using hand-held testing equipment. Maintenance interventions are then derived on the basis of these on-site findings.
Overall aim of the AIFRI (Artificial Intelligence For Rail Inspection) project - funded by the German Federal Ministry of Digital and Transport (BMDV) as part of the mFUND programme under funding code 19FS2014 – is to increase the degree of automation of the inspection process from the evaluation of the data to the planning of maintenance interventions. The accuracy of defect detection shall be increased by applying AI methods in order to enable an automated classification of detected indications into risk classes. For this purpose, data from both eddy current inspections and ultrasonic inspections will be used in combination.
Within the framework of this data-driven project, relevant defect patterns and artefacts present in the rail are analysed and implemented into a configurable digital twin. With the help of this digital twin virtual defects can be generated and used to train AI algorithms for detection and classification. With the help of reliability assessment trained AI algorithms will be evaluated with regard to the resulting quality in defect detection and characterisation.
A particular aspect of the development of AI methods is the data fusion of different NDT data sources: Thereby, synergies are used that arise from linking eddy current and ultrasonic inspection data in a combined model.
In the course of the project a demonstrator consisting of the developed IT-tool and an asset management system will be implemented and tested in the field using real-world data.
In diesem Vortrag werden die aktuellen Techniken für die angewandte mechanisierte Schienenprüfung dargestellt und Perspektiven für die Zukunft der handgeführten und fahrzeuggeführten Prüftechnik aufgezeigt. Insbesondere wird hier die bildhafte Darstellung, der zusätzliche Nutzen von Arraysensoren sowie die Möglichkeiten der Simulation von Schienenfehlern vorgestellt.
The cause and type of solid particle erosion varies across different industries and locations in plants, for instance the particles could be volcanic ash in aero-engines, fly ash in boilers, exfoliated scale in steam turbines or mineral matter in oil excavation. In all cases the durability of materials can be improved through better surface engineering and coatings, but the development of these is restricted also due to lack of generic models. In this respect, the simulation of a single impact with finite element methods using 100.000 knots would take about 15 minutes. In order to simulate an entire particle erosion experiment, up to one billion of such impacts would have to be considered. In order to simulate an entire particle erosion experiment, the current work presents an alternative approach capable of calculating about half a billion impacts on a substrate in less than six hours on a standard PC. The predictions of the simulation will be compared to a steel sample at 600°C eroded by aluminum oxide particles with a velocity around 210 m/s.
The cause and type of solid particle erosion varies across different industries and locations in plants, for instance the particles could be volcanic ash in aero-engines, fly ash in boilers, exfoliated scale in steam turbines or mineral matter in oil excavation. In all cases the durability of materials can be improved through better surface engineering and coatings, but the development of these is restricted also due to lack of generic models. In this respect, the simulation of a single impact with finite element methods using 100.000 knots would take about 15 minutes. In order to simulate an entire particle erosion experiment, up to one billion of such impacts would have to be considered. In order to simulate an entire particle erosion experiment, the current work presents an alternative approach capable of calculating about half a billion impacts on a substrate in less than six hours on a standard PC. The predictions of the simulation will be compared to a steel sample at 600°C eroded by aluminum oxide particles with a velocity around 210 m/s.