TY - CONF A1 - Hein-Paar, Jakob T1 - Spectroscopic Insights into the Reactivity of Energetic Materials N2 - Energetic materials (explosives, propellants, pyrotechnics, and gas generators; EM) release large amounts of energy when initiated by mechanical loading and have many technological applications including in energy storage and propulsion. The accidental initiation of an EM – particularly in the wrong setting – has the potential to be catastrophic. Unfortunately, there is little understood about what determines the sensitivity of a given EM. This poses severe restrictions on our ability to design new and safer EMs. Aiming to better understand the initiation mechanisms of EMs, we here investigate the reactivity of simple, isomorphous azides (MN3 M=Li, Na). Both metal azides contain the same explosophoric azido anions, but differ significantly in their reactivity, presumably owing to different bonding interactions between the anion and the metal cation. This interaction offers a promising probe for X-ray spectroscopy and quantum chemical simulations. In noting that mechanical initiation results from mechanical impact – with high local pressures – we are particularly interested in identifying how this bonding interaction changes as a function of pressure. This interaction offers a promising probe for X-ray spectroscopy and quantum chemical simulations. In noting that mechanical initiation results from mechanical impact – with high local pressures – we are particularly interested in identifying how this bonding interaction changes as a function of pressure. Here we show results from DFT simulations that indicate a shift in electronic structure and changes in the metal-azide bond with increasing pressure, which is further investigated through experimental XAS spectra. Together, our results show promising insights into the behaviour of simple metal azide EMs. T2 - SXR2023 - Principles of Functionality From Soft X-Ray Spectroscopy CY - Berlin, Germany DA - 11.09.2023 KW - Energetic materials PY - 2023 AN - OPUS4-58824 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Purohit, Akash M A1 - Patel, Rishi I A1 - Bhatt, Vidhi A1 - Mosaffa, Elias A1 - Bhattacharya, Biswajit A1 - Manna, Arun K A1 - Iyer, Bragadish A1 - Emmerling, Franziska A1 - Banerjee, Atanu T1 - Solvent induced ligand transmuted substituted pyrazole housed copper complexes: Synthesis, characterization, DFT and anti-microbial performance N2 - Pyrazole-based ligand systems 3,5-dimethylpyrazole (L1) and 1-hydroxymethyl-3,5-dimethylpyrazole (L2OH) were synthesized and utilized to form copper complexes in various solvent environments. The ligand L2OH exhibits significant solvent-induced ligand transformation in polar protic solvent. The structural and electronic characteristics of the synthesized complexes were elucidated by X-ray single crystallography, Fourier Transform Infrared (FTIR) and electronic spectroscopy (UV-VIS). Whereas the ligand transformation has been evidenced from FTIR and Nuclear Magnetic Resonance (NMR) spectroscopic techniques. Furthermore, Density Functional Theory (DFT) highlights the pivotal role of solvent effects in modulating ligand transformations and complex formation, contributing to the rational design of metal-based bioactive compounds. Electronic transitions of the metal complexes have been analysed by time-dependent DFT (TD-DFT) calculations. The findings reinforce the significance of transition metal complexes in the development of antimicrobial agents and metallo-pharmaceuticals. The synthesized pyrazole compounds showed 100% inhibition against bacterial strains Escherichia coli, Pseudomonas aeruginosa, Staphylococcus aureus, and Bacillus subtilis and the yeast Candida albicans at a concentration ranging from 3.9 to 62.5 µg/ml depending upon the strain tested. KW - Pyrazole derivatives KW - Antibacterial and antifungal activity KW - Solvent induced ligand transformation Copper complexes KW - DFT study PY - 2025 DO - https://doi.org/10.1016/j.molstruc.2025.143001 SN - 0022-2860 VL - 1345 SP - 1 EP - 12 PB - Elsevier B.V. AN - OPUS4-63746 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Booth, A. T1 - Production of a 1-10 μm polypropylene reference material for development of analytical methods N2 - The poster is about the preparation of microplastics in the size range of 1-10 µm. These size range of particles can be inhalded and therefore be toxic for humans. The preparation is done by comminution of PP pellets and sieving. Characterisation occured for size with laser diffraction, for type with FTIR and for shape with SEM. T2 - SETAC Europe 2025 CY - Vienna, Austria DA - 11.05.2025 KW - Microplastics KW - Reference materials PY - 2025 AN - OPUS4-63367 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Pauw, Brian Richard T1 - Holistic Experimentation in the HExX-Lab N2 - Through bottom-up, comprehensive digitalisation of all aspects of an experiment, the HEX-lab improves the trustworthiness (traceability, reproducibility, quality) of scientific findings. The five main parts that make up a materials science experiment, i.e. Sample preparation, Measurements, Processing, Analysis, and Interpretation, each have been addressed in thorough and unique ways in this lab, building up a foundation for a wide range of materials science collaborations. Improvements span the spectrum. Hardware developments include new sample environments and stages, such as grazing incidence motion towers, electrochemistry cells and flow-through holders, electronic components such as safety interlocks and multipurpose I/O controllers, and liquid handling systems such as coolant flow cross-over systems. Software developments include: 1) a new comprehensive control system operating on both the RoWaN as well as the MOUSE allowing for full Python control and sequencing of all experimentation, 2) Automated scripts for instrument optimization, sample alignments and measurements, 3) revamped data pipelines and analysis software, standalone or launched as part of operations sequencing dashboards on servers, and 4) meticulously structured archival datafiles, fully documenting sample preparation, measurements, processing and analyses. These allow for holistic databases and dashboards to be constructed to investigate the links between synthesis parameters and resulting morphology. This poster will highlight some of the tools and techniques developed and available in the HEX-lab over the years, from sample environments to overarching experiment and data organisation structures. T2 - Materials Science Core Facility Synergy Forum 2025 CY - Bremen, Germany DA - 26.02.2025 KW - Digitalization KW - Holistic experiments KW - Traceability KW - Data provenance PY - 2025 AN - OPUS4-62675 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Czeskleba, Denis A1 - Rhode, Michael A1 - Wandtke, Karsten A1 - Irfan, Muhammad Dary A1 - Kannengiesser, Thomas T1 - Hydrogen diffusion in thick-walled S690 saw joints: part 1—experimental determination of microstructure-dependent diffusion coefficients N2 - High-strength low-alloyed steel S690 is widely used in heavy-duty applications, such as structural components, mobile cranes, and industrial plant construction, owing to their high strength and weldability. However, thick-plate submerged arc welding (SAW) can introduce elevated hydrogen levels and residual stresses that promote time-delayed hydrogen-assisted cold cracking (HACC). Accurate, microstructure-specific diffusion data are scarce, limiting predictive HACC assessments. This study presents an experimental determination of hydrogen diffusion coefficients (DH) in two S690 variants: thermomechanically rolled (S690MC) and quenched and tempered (S690Q). Multi-layer SAW welds were produced from 30 mm thick plate material at three heat input levels, and diffusion membranes were extracted from weld metal (WM), heat-affected zone (HAZ), and base material (BM). Hydrogen permeation tests, conducted in accordance with DIN En ISO 17081, yielded flux curves normalized in time from which DH was derived using the inflection-point method. At room temperature, DH values ranged from 6 × 10−5 mm2/s to 9 × 10−5 mm2/s across all regions and heat inputs, with no significant difference between S690MC and S690Q. Weld metal exhibited marginally lower DH, attributed to enhanced hydrogen trapping, while base material measurements showed greater variability. These microstructure-resolved diffusion coefficients add quantitative data for modern S690 SAW welds and provide internally consistent input parameters for the numerical simulations presented in part 2. The results support improved parameterization for subsequent assessments of HACC risk through the optimization of welding parameters. KW - Hydrogen assisted cracking KW - Submerged arc welding KW - Diffusion KW - Electrochemical permeation KW - Microstructure PY - 2026 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-655711 DO - https://doi.org/10.1007/s40194-026-02400-7 SN - 0043-2288 SP - 1 EP - 15 PB - Springer Science and Business Media LLC AN - OPUS4-65571 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Ryll, Tom William T1 - In-situ analysis of nucleation processes – case study: calcium sulfate N2 - In this project we investigate nucleation pathways by utilizing synchrotron-XRD and running a case-study on calcium sulfate phases. To accomplish this, we developed a modular automation setup for reactions in solution to run synthesis and control reaction conditions. So far we successfully characterized the recycling process of gypsum and are now investigating the formation of anhydrite. T2 - BESSY@HZB User Meeting CY - Berlin, Germany DA - 02.12.2025 KW - Recycling KW - Gypsum KW - Synchrotron-X-ray-diffraction KW - Raman-spectroscopy KW - Automation PY - 2025 AN - OPUS4-65344 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Liu, Yuanbin A1 - Zhou, Yuxing A1 - Ademuwagun, Richard A1 - Walterbos, Luc A1 - George, Janine A1 - Elliott, Stephen R. A1 - Deringer, Volker L. T1 - Medium-Range Structural Order in Amorphous Arsenic N2 - Medium-range order (MRO) is a key structural feature of amorphous materials, but its origin and nature remain elusive. Here, we reveal the MRO in amorphous arsenic (a-As) using advanced atomistic simulations, based on machine-learned potentials derived using automated workflows. Our simulations accurately reproduce the experimental structure factor of a-As, especially the first sharp diffraction peak (FSDP), which is a signature of MRO. We compare and contrast the structure of a-As with that of its lighter homologue, red amorphous phosphorus (a-P): we find that a-As has a more uniform dihedral-angle distribution, and so we confirm that its structure can be thought of as a 3-fold coordinated continuous random network in first approximation, in contrast to the more molecular-cluster-like structure of a-P. The pressure-dependent structural behaviors of a-As and a-P differ as well, and the origin of the FSDP is closely correlated with the size and spatial distribution of voids in the amorphous networks. Our work provides fundamental insights into MRO in an amorphous elemental system, and more widely it illustrates the usefulness of automation for machine-learning-driven atomistic simulations. KW - Machine Learned Interatomic Potentials KW - Amorphous KW - Advanced Materials KW - Automation KW - Digitalisation KW - Structure-Property- Relationships PY - 2026 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-655952 DO - https://doi.org/10.1021/jacs.5c18688 SN - 0002-7863 SP - 1 EP - 13 PB - American Chemical Society (ACS) AN - OPUS4-65595 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Czeskleba, Denis A1 - Rhode, Michael A1 - Wandtke, Karsten A1 - Irfan, Muhammad Dary A1 - Kannengiesser, Thomas T1 - Hydrogen diffusion in thick-walled S690 SAW joints: part 2 – predictive modeling of heat input and microstructure influence N2 - High-strength low-alloy (HSLA) steels such as S690 are widely employed in thick-walled welded structures, where hydrogen-assisted cold cracking (HACC) remains a persistent concern. While microstructure-specific hydrogen diffusion coefficients (DH) for weld metal (WM), heat-affected zone (HAZ), and base material (BM) were experimentally established in Part 1 of this study, their quantitative influence on hydrogen accumulation and effusion has not yet been fully clarified. This work presents a transient, spatially resolved numerical model for simulating hydrogen transport in multi-pass submerged arc welds. The model integrates experimentally determined DH values with realistic thermal cycles and temperature-dependent boundary conditions. Developed in Python, the simulation tool is purpose-built for hydrogen diffusion in welded joints. It offers a focused, transparent alternative. It offers a focused, transparent alternative to general-purpose finite element platforms. Parametric analyses demonstrate that, although the diffusion coefficients vary by up to 50%, their impact on overall hydrogen retention is minor. In contrast, plate thickness, bead geometry, cooling time (t₈/₅), and interpass temperature exert a dominant influence on hydrogen distribution. Despite clear microstructural differences between the thermomechanically rolled (S690MC) and quenched and tempered (S690Q) variants, including opposite HAZ hardness responses (softening in S690MC, hardening in S690Q) in the (pen)ultimate weld bead, the simulations confirm that their diffusion behavior and hydrogen solubility are closely aligned. Consequently, differences in DH and solubility exert only a minor influence on hydrogen retention compared to thermal exposure and joint geometry. These findings support the interchangeable use of both steel grades in terms of HACC risk due to hydrogen diffusion kinetics under comparable welding conditions. KW - Hydrogen assisted cracking KW - Numerical simulation KW - Diffusion KW - Submerged arc welding PY - 2026 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-655721 DO - https://doi.org/10.1007/s40194-026-02395-1 SN - 0043-2288 SP - 1 EP - 16 PB - Springer Science and Business Media LLC AN - OPUS4-65572 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Seifert, Lando T1 - Grundlagen Korrosion und Korrosionsschutz N2 - Im Rahmen des jungen gfkorr Events an der Universität Kassel in diesem Jahr wurde der Grundlagenvortrag vor Young Professionals und Studierenden vorgestellt. Die BAM beschäftigt sich im Fachbereich 7.6 schwerpunktmäßig mit der Korrosionsprüfung, den Korrosionsschäden und -reaktionen rund um Anwendungsfälle der Hauptkonstruktionswerkstoffe Stahl, verzinkter Stahl, Nichtrostende Stähle und Aluminium in relevanten Umgebungsbedingungen. Der Impulsvortrag sollte die Faszination für die Korrosion übermitteln. Dabei wurde anhand von Schadensfällen grundlegende Mechanismen und Haupteinflussfaktoren erörtert. Gestartet wurde mit einem prominenten Versagensfall und Beispiel für Spaltkorrosion aus der Luftfahrt... T2 - die junge gfkorr @ Universität Kassel CY - Kassel, Germany DA - 02.03.2026 KW - Korrosion KW - Korrosionsschutz KW - Stahl KW - Zink KW - Aluminium KW - Nichtrostende Stähle KW - Korrosivität KW - Spaltkorrosion PY - 2026 AN - OPUS4-65614 LA - deu AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Wilke, Manuel A1 - Akhemtova, Irina A1 - Rademann, K. A1 - Emmerling, Franziska T1 - Mechanochemical synthesis of cerium(IV)-phosphonates N2 - The syntheses and crystal structures of two cerium(IV) phosphonates are presented. Cerium(IV) bis(phenylphosphonate) Ce(O3PC6H5)2 1 can be formed from precipitation and mechanochemical reaction, whereas cerium(IV) bis(carboxymethylphosphonate) monohydrate Ce(O3PCH2COOH)2 H2O 2 is only accessible via ball milling. All reactions proceed very fast and are completed within a short time span. In situ measurements for the syntheses of 1 show that the product occurs within seconds or a few minutes, respectively. The structures were solved from powder X-ray diffraction data. KW - In situ studies KW - Mechanochemistry KW - XRD PY - 2018 DO - https://doi.org/10.1007/s10853-018-2507-x SN - 0022-2461 SN - 1573-4803 VL - 53 IS - 19 SP - 13733 EP - 13741 PB - Springer Science + Business Media B.V. AN - OPUS4-45672 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER -