TY - CONF A1 - George, Janine T1 - Robust data generation, heuristics and machine learning for materials design N2 - Machine learning (ML) offers new routes to overcome the limitations of density functional theory (DFT) for advanced materials. We present data-generation strategies and workflows for ML interatomic potentials, including large-scale quantum-chemical bonding analysis.[1,2,3] Incorporating bonding descriptors into ML models enables prediction of phononic properties and validation of correlations between bonding strength, force constants, and thermal conductivity.[3] We introduce autoplex, an automated framework for training ML potentials, supporting general-purpose and phonon-focused workflows.[4] These developments provide a basis for fine-tuning foundation models for thermal transport at reduced cost.[5] For properties such as magnetism or synthesizability, we discuss complementary approaches, comparing ab initio methods with chemical heuristics and experimental data-driven ML models.[6,7]Our work advances scalable, accurate simulations for materials discovery. T2 - DPG Dresden, Condensed Matter CY - Dresden, Germany DA - 10.03.2026 KW - Materials Design KW - Materials Acceleration Platforms KW - Advanced materials simulations KW - Automation KW - High-throughput KW - Thermal Conductivity KW - Chemical Bonding Analysis KW - Phonons KW - Amorphous Materials PY - 2026 AN - OPUS4-65648 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Madia, Mauro T1 - Ermittlung des intrinsischen Schwellenwerts und dessen Validierung als Werkstoffparameter N2 - Zuverlässige Rissfortschrittsdaten sind notwendig für die sichere Bewertung zyklisch beanspruchter Bauteile. Diese werden häufig im Schwellenwertbereich betrieben, daher ist die genaue experimentelle Ermittlung der Schwellenwerte gegen Rissausbreitung wichtig, um die Unsicherheit der Lebensdauerprognose zu minimieren. Viele Faktoren können die experimentellen Ergebnisse beeinflussen, u.a. die Versuchsparameter und die Umgebungsbedingungen. Diese Arbeit zeigt, dass der intrinsische Schwellenwert von der experimentellen Verfahren und von der Umgebung unabhängig ist. Daraus kann man schließen, dass der intrinsische Schwellenwert als Werkstoffparameter betrachtet werden kann. T2 - Workshop Schwellenwert CY - Munich, Germany DA - 26.02.2026 KW - Schwingbruchmechanik KW - Schwellenwert KW - Rissfortschritt KW - Umgebungseffekte PY - 2026 AN - OPUS4-65646 LA - deu AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Wu, Shu-Han T1 - MOF-derived Synthetic Carbon Anode Materials for Sodium-Ion Batteries N2 - Metal-organic frameworks (MOFs), particularly the zeolitic imidazolate framework (ZIF) family, are attractive precursors for advanced energy-storage materials. Upon pyrolysis, ZIFs can be transformed into electrically conductive carbon materials while preserving their original particle morphology, which is crucial for achieving high-performance sodium-ion battery anodes. Despite these advantages, large-scale implementation remains challenging due to the need for synthesis routes that balance performance, cost, and sustainability. The present study addresses these challenges by developing environmentally benign and economically feasible strategies for the scalable production of ZIF-8-derived carbon anodes suitable for industrial applications. T2 - Batterieforum Deutschland 2026 CY - Berlin, Germany DA - 20.01.2026 KW - Sodium-ion battery KW - Negative electrode KW - Metalorganic frameworks PY - 2026 AN - OPUS4-65644 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Madia, Mauro T1 - Ermittlung von Kitagawa-Takahashi Diagrammen auf der Basis der Schwingbruchmechanik N2 - Das Kitagawa-Takahashi Diagramm ist ein unverzichtbares Werkszeug zur Auslegung von Bauteilen aus fehlerbehafteten Werkstoffen. Zur Beschreibung des Diagramms werden im Allgemeinen die Modelle nach Kitagawa-Takahashi, El Haddad oder Chapetti verwendet, die sich aber im technisch relevanten Bereich zum Teil deutlich voneinander unterscheiden. Daher ist eine experimentelle Absicherung dieses Bereichs zwingend erforderlich. Im Rahmen dieser Arbeit wurden verschiedene Methoden zur experimentellen Absicherung miteinander verglichen, mit dem Ziel eine einfache und schnelle experimentelle Absicherung des KT-Diagramms zu ermöglichen. Die neue experimentelle Methode hat sich als nützliches Werkzeug zur Validierung von KT-Diagrammen erwiesen. Durch die Erzeugung von Kerben mittels eines Gravierlasers und die Durchführung der Versuche mit Potentialmessung kann das KT-Diagramm eines Werkstoffes schnell und mit wenig Aufwand validiert werden. T2 - 58. Tagung des Arbeitskreises Bruchmechanik und Bauteilsicherheit CY - Stuttgart, Germany DA - 24.02.2026 KW - Schwingbruchmechanik KW - Ermüdungsfestigkeit KW - Kitagawa-Takahashi Diagramm KW - Gleichstrom-Potentialsonde PY - 2026 AN - OPUS4-65645 LA - deu AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Mrkwitschka, Paul A1 - Hodoroaba, Vasile-Dan A1 - Radnik, Jörg T1 - XPS/HAXPES and EDS spectra with ROI N2 - XPS/HAXPES spectra as well as EDS spectra and SEM micrographs with regions of interest. Measurement scheme included as a powerpoint presentation. Investigated materials: Ionic liquid and commercial and lab-synthesized graphene oxide. KW - EDX KW - XPS KW - Graphene Oxide KW - Ionic Liquid PY - 2026 DO - https://doi.org/10.5281/zenodo.18231732 PB - Zenodo CY - Geneva AN - OPUS4-65624 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Rosalie, Julian A1 - Hohenwarter, A. T1 - Dynamic Precipitation during High-Pressure Torsion of a Magnesium–Manganese Alloy N2 - An ultrafine-grained magnesium alloy has been produced through room temperature high-pressure torsion (HPT) of solutionized Mg–1.35 wt% Mn. Dynamic precipitation of nanometer-scale Mn particles occurs during deformation. These particles populate the grain boundaries, acting as pinning sites which allow the alloy to develop a grain size of 140 nm after 0.5 rotations. Further, HPT deformation results in a gradual increase in grain size with no increase in precipitate size. Despite the extensive deformation applied, the alloy does not develop a bimodal grain structure and retains a grain size of 230 nm after 10 complete rotations, demonstrating the stability and effectiveness of these pinning particles. KW - Grain-boundary pinning KW - Magnesium alloys KW - High-pressure torsion KW - Severe plastic deformation KW - Ultrafine-grained materials PY - 2026 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-656471 DO - https://doi.org/10.1002/adem.202500424 SN - 1527-2648 VL - 28 IS - 4 SP - 1 EP - 9 PB - Wiley AN - OPUS4-65647 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Mojsak, Mateusz A1 - Bodo, Filippo A1 - Erba, Alessandro A1 - Michalchuk, Adam A. L. A1 - Kraka, Elfi T1 - Local Vibrational Mode Analysis of Phonon Dispersion Relations in Crystals N2 - We present a general framework for performing local vibrational mode analysis of vibrations in crystalline materials at arbitrary wavevectors throughout the Brillouin zone. The approach enables phonon dispersion relations to be interpreted in terms of chemically meaningful interatomic interactions and structural motifs, providing direct insight into the microscopic origins of the phonon behavior in periodic systems. We demonstrate the methodology for representative one-, two-, and three-dimensional materials including polymeric chains, graphene, and prototypical rock-salt and perovskite crystals. Across these systems, the analysis reveals how specific bonding patterns and structural features govern phonon dispersion relations. This framework provides a quantitative tool for the chemically intuitive analysis of phonon spectra and offers a pathway toward the rational design of phonon-dependent properties in crystalline materials. KW - Phonons KW - Molecular Crystals PY - 2026 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-656430 DO - https://doi.org/10.1021/acs.jctc.6c00097 SN - 1549-9618 SP - 1 EP - 16 PB - American Chemical Society (ACS) AN - OPUS4-65643 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Ebell, Gino T1 - Investigations to determine the damage pattern for H-induced stress corrosion cracking at QT prestressing steel N2 - Prestressed steel bridges that were constructed in the past using tempered prestressing steel can develop significant problems with regard to load-bearing capacity under unfavourable conditions during their construction. In particular, hydrogen-induced stress corrosion cracking during the construction of the bridge structures may have caused cracks in the prestressing tendons, which could lead to the failure of the bridge years later. The presentation specifically addresses the partial collapse of the Carola Bridge in Dresden. T2 - BIM4CE CY - Ljubljana, Slovenia DA - 03.03.2026 KW - Corrosion KW - Stress corrosion cracking KW - Hydrogen PY - 2026 AN - OPUS4-65641 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Vogel, Christian T1 - Investigating the Thermal Decomposition of PFAS in a Full-Scale Commercial Hazardous Waste Incinerator (SERDP ER24-4073) N2 - Effective and safe treatment of per- and polyfluoroalkyl substances (PFAS)-laden waste in full-scale hazardous waste facilities is currently the only commercial method for large-scale PFAS destruction, but concerns remain about incomplete combustion and harmful byproducts. Therefore, the fate of fluorine during incineration was investigated in a full-scale hazardous waste incinerator to assess the viability and potential risks of this method. The project involves developing advanced analytical tools, including real-time infrared spectroscopy, and conducting trial burns under varied conditions. Conditions that influence incineration performance are identified, analyzing for products of incomplete destruction (PIDs), exploring the role of fly ash and surfaces in PFAS breakdown, and evaluating the potential formation of polyfluorinated dioxins and furans. Collectively, these tasks aim to deliver practical tools and guidance for scientists and engineers, while informing policymakers and the public on the benefits and potential risks of PFAS incineration. T2 - DoW Applied Innovation Workshop CY - Washington, DC, USA DA - 02.03.2026 KW - Per- and polyfluoroalkyl substances (PFAS) KW - Incineration PY - 2026 AN - OPUS4-65639 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Ebell, Gino T1 - Detektivarbeit mit Folgen „Carolabrücke“ N2 - Spannstahlbrücken die in der Vergangenheit mir vergüteten Spannstählen errichtet worden sind können unter ungünstigen Gegebenheiten bei deren Erstellung signifikante Vorschädigungen erfahren und somit Probleme hinsichtlich der Tragfähigkeit bekommen. Im Speziellen kann die wasserstoffinduzierte Spannungsrisskorrosion hier bei der Errichtung der Brückenbauwerke Anrisse an den Spanndrähten erzeugt haben die Jahre später zum Versagen der Brücke führen können. Die Präsentation im Speziellen behandelt den Teileinsturz der Carolabrücke in Dresden. T2 - gfkorr Jahrestagung 2025 CY - Frankfurt am Main, Germany DA - 04.11.2025 KW - Korrosion KW - Spannungsrisskorrosion PY - 2025 AN - OPUS4-65640 LA - deu AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER -