TY - JOUR A1 - Schneider, Rudolf A1 - He, Y. A1 - Zhu, R. A1 - Cai, Y. A1 - Zhang, Y. A1 - Zhang, Y. A1 - Pan, S. A1 - Zhang, Y. T1 - Transcriptomics and protein biomarkers reveal the detoxifying mechanisms of UV radiation for nebivolol toward zebrafish (Danio rerio) embryos/larvae N2 - Nebivolol (NEB), a β-blocker frequently used to treat cardiovascular diseases, has been widely detected in aquatic environments, and can be degraded under exposure to UV radiation, leading to the formation of certain transformation products (UV-TPs). Thus, the toxic effects of NEB and its UV-TPs on aquatic organisms are of great importance for aquatic ecosystems. In the present study, the degradation pathway of NEB under UV radiation was investigated. Subsequently, zebrafish embryos/larvae were used to assess the median lethal concentration (LC50) of NEB, and to clarify the sub-lethal effects of NEB and its UV-TPs for the first time. It was found that UV radiation could reduce the toxic effects of NEB on the early development of zebrafish. Transcriptomic analysis identified the top 20 enriched Kyoto Encyclopedia of Genes and Genomes (KEGG) pathways in zebrafish larvae exposed to NEB, most of which were associated with the antioxidant, nervous, and immune systems. The number of differentially expressed genes (DEGs) in the pathways were reduced after UV radiation. Furthermore, the analysis of protein biomarkers, including CAT and GST (antioxidant response), AChE and ACh (neurotoxicity), CRP and LYS (immune response), revealed that NEB exposure reduced the activity of these biomarkers, whereas UV radiation could alleviate the effects. The present study provides initial insights into the mechanisms underlying toxic effects of NEB and the detoxification effects of UV radiation on the early development of zebrafish. It highlights the necessity of considering the toxicity of UV-TPs when evaluating the toxicity of emerging pollutants in aquatic systems. KW - Biomarker KW - Pharmazeutika KW - Toxikologie KW - UV Bestrahlung KW - Zebrafisch KW - Transformationsprodukte PY - 2022 DO - https://doi.org/10.1016/j.aquatox.2022.106241 SN - 0166-445X VL - 249 SP - 1 EP - 10 PB - Elsevier CY - Amsterdam AN - OPUS4-55559 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Westwood, S. A1 - Martos, G. A1 - Josephs, R. A1 - Choteau, T. A1 - Wielgosz, R. A1 - Davies, S. A1 - Moawad, M. A1 - Tarrant, G. A1 - Chan, B. A1 - Alamgir, M. A1 - de Rego, E. A1 - Wollinger, W. A1 - Garrido, B. A1 - Fernandes, J. A1 - de Sena, R. A1 - Oliveira, R. A1 - Melanson, J. A1 - Bates, J. A1 - Mai Le, P. A1 - Meija, J. A1 - Quan, C. A1 - Huang, T. A1 - Zhang, W. A1 - Ma, R. A1 - Zhang, S. A1 - Hao, Y. A1 - He, Y. A1 - Song, S. A1 - Wang, H. A1 - Su, F. A1 - Zhang, T. A1 - Li, H. A1 - Lam, W. A1 - Wong, W. A1 - Fung, W. A1 - Philipp, Rosemarie A1 - Dorgerloh, Ute A1 - Meyer, Klas A1 - Piechotta, Christian A1 - Riedel, Juliane A1 - Westphalen, Tanja A1 - Giannikopoulou, P. A1 - Alexopoulos, Ch. A1 - Kakoulides, E. A1 - Kitamaki, Y. A1 - Yamazaki, T. A1 - Shimizu, Y. A1 - Kuroe, M. A1 - Numata, M. A1 - Pérez-Castorena, A. A1 - Balderas-Escamilla, M. A1 - Garcia-Escalante, J. A1 - Krylov, A. A1 - Mikheeva, A. A1 - Beliakov, M. A1 - Palagina, M. A1 - Tkachenko, I. A1 - Spirin, S. A1 - Smirnov, V. A1 - Tang Lin, T. A1 - Pui Sze, C. A1 - Juan, W. A1 - Lingkai, W. A1 - Ting, L. A1 - Quinde, L. A1 - Yizhao, C. A1 - Lay Peng, S. A1 - Fernandes-Whaley, M. A1 - Prevoo-Franzsen, D. A1 - Quinn, L. A1 - Nhlapo, N. A1 - Mkhize, D. A1 - Marajh, D. A1 - Chamane, S. A1 - Ahn, S. A1 - Choi, K. A1 - Lee, S. A1 - Han, J. A1 - Baek, S. A1 - Kim, B. A1 - Marbumrung, S. A1 - Jongmesuk, P. A1 - Shearman, K. A1 - Boonyakong, C. A1 - Bilsel, M. A1 - Gündüz, S. A1 - Ün, I. A1 - Yilmaz, H. A1 - Bilsel, G. A1 - Gökçen, T. A1 - Clarkson, C. A1 - Warren, J. A1 - Achtar, E. T1 - Mass fraction assignment of Bisphenol-A high purity material N2 - The CCQM-K148.a comparison was coordinated by the BIPM on behalf of the CCQM Organic Analysis Working Group for NMIs and DIs which provide measurement services in organic analysis under the CIPM MRA. It was undertaken as a "Track A" comparison within the OAWG strategic plan. CCQM-K148.a demonstrates capabilities for assigning the mass fraction content of a solid organic compound having moderate molecular complexity, where the compound has a molar mass in the range (75 - 500) g/mol and is non-polar (pKow < −2), when present as the primary organic component in a neat organic solid and where the mass fraction content of the primary component in the material is in excess of 950 mg/g. Participants were required to report the mass fraction of Bisphenol A present in one supplied unit of the comparison material. Participants using a mass balance method for the assignment were also required to report their assignments of the impurity components present in the material. Methods used by the seventeen participating NMIs or DIs were predominantly based on either stand-alone mass balance (summation of impurities) or qNMR approaches, or the combination of data obtained using both methods. The results obtained using thermal methods based on freezing-point depression methods were also reported by a limited number of participants. There was excellent agreement between assignments obtained using all three approaches to assign the BPA content. The assignment of the values for the mass fraction content of BPA consistent with the KCRV was achieved by most of the comparison participants with an associated relative standard uncertainty in the assigned value in the range (0.1 - 0.5)%. KW - Bisphenol-A KW - Purity assessment KW - Interlaboratory key comparison KW - Metrology PY - 2021 DO - https://doi.org/10.1088/0026-1394/58/1A/08015 VL - 58 IS - 1A SP - 08015 PB - IOP Publishing AN - OPUS4-54188 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Zhang, X. A1 - Zhang, S. A1 - Lu, J. A1 - Tang, F. A1 - Dong, K. A1 - Yu, Z. A1 - Hilger, A. A1 - Osenberg, M. A1 - Markötter, Henning A1 - Wilde, F. A1 - Zhang, S. A1 - Zhao, J. A1 - Xu, G. A1 - Manke, I. A1 - Sun, F. A1 - Cui, G. T1 - Unveiling the Electro-Chemo-Mechanical Failure Mechanism of Sodium Metal Anodes in Sodium–Oxygen Batteries by Synchrotron X-Ray Computed Tomography N2 - Rechargeable sodium–oxygen batteries (NaOBs) are receiving extensive research interests because of their advantages such as ultrahigh energy density and cost efficiency. However, the severe failure of Na metal anodes has impeded the commercial development of NaOBs. Herein, combining in situ synchrotron X-ray computed tomography (SXCT) and other complementary characterizations, a novel electro-chemo-mechanical failure mechanism of sodium metal anode in NaOBs is elucidated. It is visually showcased that the Na metal anodes involve a three-stage decay evolution of a porous Na reactive interphase layer (NRIL): from the initially dot-shaped voids evolved into the spindle-shaped voids and the eventually-developed ruptured cracks. The initiation of this three-stage evolution begins with chemical-resting and is exacerbated by further electrochemical cycling. From corrosion science and fracture mechanics, theoretical simulations suggest that the evolution of porous NRIL is driven by the concentrated stress at crack tips. The findings illustrate the importance of preventing electro-chemo-mechanical degradation of Na anodes in practically rechargeable NaOBs. KW - Synchrotron radiation KW - X-ray imaging KW - NaO-battery PY - 2024 DO - https://doi.org/10.1002/adfm.202402253 SN - 1616-301X SP - 1 EP - 12 PB - Wiley VHC-Verlag AN - OPUS4-59820 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Wu, J. A1 - Gong, M. A1 - Zhang, W. A1 - Mehmood, Asad A1 - Zhang, J. A1 - Ali, G. A1 - Kucernak, A. T1 - Simultaneously incorporating atomically dispersed Co-Nₓ sites with graphitic carbon layer-wrapped Co₉S₈ nanoparticles for oxygen reduction in acidic electrolyte N2 - A facile yet robust synthesis is reported herein to simultaneously incorporate atomically dispersed Co-Nₓ sites with graphitic layer-protected Co₉S₈ nanoparticles (denoted as Co SACs+Co₉S₈) as an efficient electrocatalyst for oxygen reduction in acidic solution. The Co SACs+Co₉S₈ catalyst shows low H₂O₂ selectivity (∼5 %) with high half-wave potential (E1/2) of ∼0.78 V(RHE) in 0.5 M H₂SO₄. The atomic sites of the catalyst were quantified by a nitrite stripping method and the corresponding site density of the catalyst is calculated to be 3.2×10¹⁸ sites g⁻¹. Besides, we also found the presence of a reasonable amount of Co₉S₈ nanoparticles is beneficial for the oxygen electrocatalysis. Finally, the catalyst was assembled into a membrane electrode assembly (MEA) for evaluating its performance under more practical conditions in proton exchange membrane fuel cell (PEMFC) system. KW - Co−N-Cs KW - Fuel cells KW - Single-atom catalysts KW - Oxygen reduction reaction KW - PGM-free catalysts PY - 2023 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-575993 DO - https://doi.org/10.1002/celc.202300110 SN - 2196-0216 VL - 10 IS - 12 SP - 1 EP - 9 PB - Wiley-VCH CY - Weinheim AN - OPUS4-57599 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Jablonka, Kevin Maik A1 - Ai, Qianxiang A1 - Al-Feghali, Alexander A1 - Badhwar, Shruti A1 - Bocarsly, Joshua D. A1 - Bran, Andres M. A1 - Bringuier, Stefan A1 - Brinson, L. Catherine A1 - Choudhary, Kamal A1 - Circi, Defne A1 - Cox, Sam A1 - de Jong, Wibe A. A1 - Evans, Matthew L. A1 - Gastellu, Nicolas A1 - Genzling, Jerome A1 - Gil, María Victoria A1 - Gupta, Ankur K. A1 - Hong, Zhi A1 - Imran, Alishba A1 - Kruschwitz, Sabine A1 - Labarre, Anne A1 - Lála, Jakub A1 - Liu, Tao A1 - Ma, Steven A1 - Majumdar, Sauradeep A1 - Merz, Garrett W. A1 - Moitessier, Nicolas A1 - Moubarak, Elias A1 - Mouriño, Beatriz A1 - Pelkie, Brenden A1 - Pieler, Michael A1 - Ramos, Mayk Caldas A1 - Ranković, Bojana A1 - Rodriques, Samuel G. A1 - Sanders, Jacob N. A1 - Schwaller, Philippe A1 - Schwarting, Marcus A1 - Shi, Jiale A1 - Smit, Berend A1 - Smith, Ben E. A1 - Van Herck, Joren A1 - Völker, Christoph A1 - Ward, Logan A1 - Warren, Sean A1 - Weiser, Benjamin A1 - Zhang, Sylvester A1 - Zhang, Xiaoqi A1 - Zia, Ghezal Ahmad Jan A1 - Scourtas, Aristana A1 - Schmidt, K. J. A1 - Foster, Ian A1 - White, Andrew D. A1 - Blaiszik, Ben T1 - 14 examples of how LLMs can transform materials science and chemistry: a reflection on a large language model hackathon N2 - Large-language models (LLMs) such as GPT-4 caught the interest of many scientists. Recent studies suggested that these models could be useful in chemistry and materials science. To explore these possibilities, we organized a hackathon. This article chronicles the projects built as part of this hackathon. Participants employed LLMs for various applications, including predicting properties of molecules and materials, designing novel interfaces for tools, extracting knowledge from unstructured data, and developing new educational applications. The diverse topics and the fact that working prototypes could be generated in less than two days highlight that LLMs will profoundly impact the future of our fields. The rich collection of ideas and projects also indicates that the applications of LLMs are not limited to materials science and chemistry but offer potential benefits to a wide range of scientific disciplines. KW - Large Language model KW - Hackathon KW - Concrete KW - Prediction KW - Inverse Design KW - Orchestration PY - 2023 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-589961 DO - https://doi.org/10.1039/d3dd00113j VL - 2 IS - 5 SP - 1233 EP - 1250 PB - Royal Society of Chemistry (RSC) AN - OPUS4-58996 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Dai, X. A1 - Zhang, W. A1 - Li, H. A1 - Huang, T. A1 - Li, M. A1 - Quan, C. A1 - Zhang, Q. A1 - Davies, S. R. A1 - Warren, J. A1 - Lo, M.-F. A1 - Kakoulides, E. A1 - Gören, A. C. A1 - Marbumrung, S. A1 - Pfeifer, Dietmar A1 - Ün, I. A1 - Gündüz, S. A1 - Yilmaz, H. A1 - Kankaew, P. A1 - Sudsiri, N. A1 - Shearman, K. A1 - Pookrod, P. A1 - Polzer, J. A1 - Radeck, W. T1 - CCQM-K104 key comparison (avermectin B(1)a) on the characterization of organic substances for chemical purity N2 - Under the Comité Consultatif pour la Quantité de Matière (CCQM), a key comparison, CCQM-K104, was coordinated by the National Institute of Metrology (NIM). The comparison was designed to demonstrate a laboratory's performance in determining the mass fraction of the main component in a complex high purity organic material. Nine NMIs or DIs participated in the comparison. Eight participants reported their results. An additional impurity was resolved from the avermectin B1a peak and was tentatively identified as an unknown impurity by NMIA (National Measurement Institute (Australia)). It was subsequently identified by NIM as a diastereoisomer of avermectin B1a at the C-26 position. Final reference value (KCRV) = 924.63 mg/g, with uncertainty (k=1) = 3.89 mg/g, and expanded uncertainty = 8.97 mg/g. The degrees of equivalence with the avermectin B1a KCRV for each participant were reported. The measurement results and degrees of equivalence should be indicative of the performance of a laboratory's measurement capability for the purity assignment of organic compounds of high structural complexity (relative molecular mass range of 500 Da -1000 Da and low polarity (-log KOW ≤ -2). KW - NMR KW - Key comparision KW - CCQM PY - 2017 DO - https://doi.org/10.1088/0026-1394/54/1A/08019 SN - 0026-1394 VL - 54 SP - 2 EP - 32 AN - OPUS4-45381 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - RPRT A1 - Dai, X. A1 - Zhang, W. A1 - Li, H. A1 - Huang, T. A1 - Li, M. A1 - Quan, C. A1 - Zhang, Q. A1 - Davies, S. R A1 - Warren, J. A1 - Lo, M.-F. A1 - Kakoulides, E. A1 - Ceyhan Gören, A. A1 - Marbumrung, S. A1 - Pfeifer, Dietmar A1 - Ün, I. A1 - Gündüz, S. A1 - Yilmaz, H. A1 - Kankaew, P. A1 - Sudsiri, N. A1 - Shearman, K. A1 - Pookrod, P. A1 - Polzer, J. A1 - Radeck, W. T1 - CCQM-K104 Key Comparison on the characterization of organic substances for chemical purity - Avermectin B1a N2 - Anwendungen von qNMR KW - qNMR PY - 2017 SP - 1 EP - 32 AN - OPUS4-45035 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Li, Yue A1 - Colnaghi, Timoteo A1 - Gong, Yilun A1 - Zhang, Huaide A1 - Yu, Yuan A1 - Wei, Ye A1 - Gan, Bin A1 - Song, Min A1 - Marek, Andreas A1 - Rampp, Markus A1 - Zhang, Siyuan A1 - Pei, Zongrui A1 - Wuttig, Matthias A1 - Ghosh, Sheuly A1 - Körmann, Fritz A1 - Neugebauer, Jörg A1 - Wang, Zhangwei A1 - Gault, Baptiste T1 - Machine learning‐enabled tomographic imaging of chemical short‐range atomic ordering N2 - In solids, chemical short‐range order (CSRO) refers to the self‐organization of atoms of certain species occupying specific crystal sites. CSRO is increasingly being envisaged as a lever to tailor the mechanical and functional properties of materials. Yet quantitative relationships between properties and the morphology, number density, and atomic configurations of CSRO domains remain elusive. Herein, it is showcased how machine learning‐enhanced atom probe tomography (APT) can mine the near‐atomically resolved APT data and jointly exploit the technique's high elemental sensitivity to provide a 3D quantitative analysis of CSRO in a CoCrNi medium‐entropy alloy. Multiple CSRO configurations are revealed, with their formation supported by state‐of‐the‐art Monte‐Carlo simulations. Quantitative analysis of these CSROs allows establishing relationships between processing parameters and physical properties. The unambiguous characterization of CSRO will help refine strategies for designing advanced materials by manipulating atomic‐scale architectures. KW - Chemical short-range order (CSRO) KW - Atom probe tomography (APT) KW - Machine learning PY - 2024 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-623777 DO - https://doi.org/10.1002/adma.202407564 SN - 1521-4095 VL - 36 IS - 44 SP - 1 EP - 9 PB - Wiley-VCH CY - Weinheim AN - OPUS4-62377 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Zhang, L. J. A1 - Zhang, J. X. A1 - Gumenyuk, Andrey A1 - Rethmeier, Michael A1 - Na, S.J. T1 - Numerical simulation of full penetration laser welding of thick steel plate with high power high brightness laser N2 - Full penetration laser welding was carried out on a 10 mm steel plate using a 16 kW maximum power continuous wave thin disk laser. Upper surface and lower surface of molten pool were observed synchronously with two high speed CCD cameras during the welding process. The lower surface was much longer and more unstable than the upper one. A three dimensional laser deep penetration welding model in which volume of fluid (VOF) method was combined with a ray-tracing algorithm was used to simulate the dynamic coupling between keyhole and molten pool in laser full penetration welding. The calculated weld cross-section morphology and molten pool length on both upper side and lower side agree well with experimental results. Evolution of molten pool in lower side during full penetration laser welding was analyzed, periodical features of energy coupling, molten pool behavior and keyhole dynamics in laser full penetration welding were identified and discussed. KW - Full penetration laser welding KW - Molten pool KW - Keyhole KW - Thick plate PY - 2014 DO - https://doi.org/10.1016/j.jmatprotec.2014.03.016 SN - 0924-0136 SN - 1873-4774 VL - 214 IS - 8 SP - 1710 EP - 1720 PB - Elsevier CY - Amsterdam AN - OPUS4-30549 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Bulakhe, R. N. A1 - Nguyen, V. Q. A1 - Lee, Y. R. A1 - Zhang, H. A1 - Zhang, S. A1 - Shim, J.-J. A1 - Tuma, Dirk T1 - Chemically grown 3D copper hydroxide electrodes with different morphologies for high-performance asymmetric supercapacitors N2 - The present study investigated decoration of Cu(OH)₂ with different morphologies by copper precursors on 3D nickel foam. The Cu(OH)₂-A (nano flower)electrode showed an excellent capacitance of 1332 Fg⁻¹ at current density of 2 Ag⁻¹ compared to the Cu(OH)₂-C (nano ribbon, 1100 Fg⁻¹) and Cu(OH)₂-S (nano Long leaf, 1013 Fg⁻¹) electrodes. An asymmetric supercapacitor (ASC) was fabricated and showed a Maximum capacitance of 165 Fg⁻¹ at current density of 2 Ag⁻¹ with high energy density of 66.7 Wh kg⁻¹ and power density of 5698 W kg⁻¹ with excellent stability of 80 % after 10,000 cycles. KW - Copper hydroxide KW - Nickel foam KW - Supercapacitor PY - 2018 DO - https://doi.org/10.1016/j.jiec.2018.05.043 SN - 1226-086X SN - 1876-794X VL - 66 SP - 288 EP - 297 PB - Elsevier B. V. CY - Amsterdam AN - OPUS4-45930 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Lu, J. A1 - Zhang, S. A1 - Yao, J. A1 - Guo, Z. A1 - Osenberg, M. A1 - Hilger, A. A1 - Markötter, Henning A1 - Wilde, F. A1 - Manke, I. A1 - Zhang, X. A1 - Sun, F. A1 - Cui, G. T1 - Synergistic Effect of CO2 in Accelerating the Galvanic Corrosion of Lithium/Sodium Anodes in Alkali Metal−Carbon Dioxide Batteries N2 - Rechargeable alkali metal−CO2 batteries, which combine high theoretical energy density and environmentally friendly CO2 fixation ability, have attracted worldwide attention. Unfortunately, their electrochemical performances are usually inferior for practical applications. Aiming to reveal the underlying causes, a combinatorial usage of advanced nondestructive and postmortem characterization tools is used to intensively study the failure mechanisms of Li/Na−CO2 batteries. It is found that a porous interphase layer is formed between the separator and the Li/Na anode during the overvoltage rising and battery performance decaying process. A series of control experiments are designed to identify the underlying mechanisms dictating the observed morphological evolution of Li/Na anodes, and it is found that the CO2 synergist facilitates Li/Na chemical corrosion, the process of which is further promoted by the unwanted galvanic corrosion and the electrochemical cycling conditions. A detailed compositional analysis reveals that the as-formed interphase layers under different conditions are similar in species, with the main differences being their inconsistent quantity. Theoretical calculation results not only suggest an inherent intermolecular affinity between the CO2 and the electrolyte solvent but also provide the most thermodynamically favored CO2 reaction pathways. Based on these results, important implications for the further development of rechargeable alkali metal−CO2 batteries are discussed. The current discoveries not only fundamentally enrich our knowledge of the failure mechanisms of rechargeable alkali metal−CO2 batteries but also provide mechanistic directions for protecting metal anodes to build high-reversible alkali metal−CO2 batteries. KW - Alkali metal batteries KW - Synchrotron X-ray computed tomography KW - Lithium/sodium−carbon dioxide batteries KW - Battery failure mechanisms KW - Alkali metal anodes PY - 2024 DO - https://doi.org/10.1021/acsnano.4c02329 SP - 1 EP - 16 AN - OPUS4-59922 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Zhang, X. A1 - Zhang, J. A1 - Wang, H. A1 - Rogal, J: A1 - Li, H.-Y. A1 - Wei, S.-H. A1 - Hickel, Tilmann T1 - Defect-characterized phase transition kinetics N2 - Phase transitions are a common phenomenon in condensed matter and act as a critical degree of freedom that can be employed to tailor the mechanical or electronic properties of materials. Understanding the fundamental mechanisms of the thermodynamics and kinetics of phase transitions is, thus, at the core of modern materials design. Conventionally, studies of phase transitions have, to a large extent, focused on pristine bulk phases. However, realistic materials exist in a complex form; their microstructures consist of different point and extended defects. The presence of defects impacts the thermodynamics and kinetics of phase transitions, but has been commonly ignored or treated separately. In recent years, with the significant advances in theoretical and experimental techniques, there has been an increasing research interest in modeling and characterizing how defects impact or even dictate phase transitions. The present review systematically discusses the recent progress in understanding the kinetics of defect-characterized phase transitions, derives the key mechanisms underlying these phase transitions, and envisions the remaining challenges and fruitful research directions. We hope that these discussions and insights will help to inspire future research and development in the field. KW - Kinetics KW - Atomistic models KW - Phase transitions KW - Defects PY - 2022 DO - https://doi.org/10.1063/5.0117234 SN - 1931-9401 VL - 9 IS - 4 SP - 1 EP - 42 PB - AIP CY - New York, NY AN - OPUS4-56507 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Zhang, R. A1 - Qian, M. A1 - Waske, Anja A1 - Shen, H. A1 - Zhang, X. T1 - Investigating the microstructure and magnetic properties of La-Fe-Si microwires during fabrication and heat treatment process N2 - In this study, the optimized fabrication and evolution of the microstructure and magnetic Transition behavior of the melt-extraction LaFe11.2Si1.8 microwires have been studied. After the optimization of extraction technique (heating power 22 KW, feeding rate 30-50 mm/s, rotation velocity 1700 r/min), the content of La Fe,Si)13 phase in the as-extracted microwires was 54 wt% due to the high solidification velocity, which was increased to 85 wt% via annealing at 1373 K for 20 min. The amount of La(Fe,Si)13 phase was increased and the composition of La(Fe,Si)13 phase became more homogenized through peritectic reaction and short-distance diffusion in the microwires during annealing process. The coexistence of the nanocrystalline and amorphous structures contributed to the broad magnetic Transition temperature range of the as-extracted and annealed microwires. The annealed microwires exhibited a second-order magnetic transformation behavior and showed a maximum magnetic entropy Change jDSMjmax of 6.2 J/kgK and working temperature interval of 36.0 K under a magnetic field of 20 kOe. KW - Magnetocaloric effect KW - Melt-extraction technique KW - La(Fe,Si)13 phase KW - Peritectic reaction KW - Short-distance diffusion PY - 2019 DO - https://doi.org/10.1016/j.jallcom.2019.04.196 SN - 0925-8388 SN - 1873-4669 VL - 794 SP - 153 EP - 162 PB - Elsevier B.V. AN - OPUS4-48095 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Sun, F. A1 - Wang, C. A1 - Osenberg, M. A1 - Dong, K. A1 - Zhang, S. A1 - Yang, C. A1 - Wang, Y. A1 - Hilger, A. A1 - Zhang, J. A1 - Dong, S. A1 - Markötter, Henning A1 - Manke, I. A1 - Cui, G. T1 - Clarifying the Electro-Chemo-Mechanical Coupling in Li10SnP2S12 based All-Solid-State Batteries N2 - A fundamental clarification of the electro-chemo-mechanical coupling at the solid–solid electrode|electrolyte interface in all-solid-state batteries (ASSBs) is of crucial significance but has proven challenging. Herein, (synchrotron) X-ray tomography, electrochemical impedance spectroscopy (EIS), time-of-flight secondary-ion mass spectrometry (TOF-SIMS), and finite element analysis (FEA) modeling are jointly used to decouple the electro-chemo-mechanical coupling in Li10SnP2S12-based ASSBs. Non-destructive (synchrotron) X-ray tomography results visually disclose unexpected mechanical deformation of the solid electrolyte and electrode as well as an unanticipated evolving behavior of the (electro)chemically generated interphase. The EIS and TOFSIMS probing results provide additional information that links the interphase/electrode properties to the overall battery performance. The modeling results complete the picture by providing the detailed distribution of the mechanical stress/strain and the potential/ionic flux within the electrolyte. Collectively, these results suggest that 1) the interfacial volume changes induced by the (electro)chemical reactions can trigger the mechanical deformation of the solid electrode and electrolyte; 2) the overall electrochemical process can accelerate the interfacial chemical reactions; 3) the reconfigured interfaces in turn influence the electric potential distribution as well as charge transportation within the SE. These fundamental discoveries that remain unreported until now significantly improve the understanding of the complicated electro-chemo-mechanical couplings in ASSBs. KW - All-solid-state batteries KW - Lithium metal batteries KW - Solid electrolytes KW - Sulfide solid electrolytes KW - Synchrotron X-ray tomography PY - 2022 DO - https://doi.org/10.1002/aenm.202103714 SN - 1614-6832 SP - 2103714 PB - Wiley VHC-Verlag AN - OPUS4-54431 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Zhang, Zhiyang A1 - Li, Y. A1 - Frisch, J. A1 - Bär, M. A1 - Rappich, J. A1 - Kneipp, Janina T1 - In situ surface-enhanced Raman scattering shows ligand-enhanced hot electron harvesting on silver, gold, and copper nanoparticles N2 - Hot carriers (electrons and holes) generated from the decay of localized surface plasmon resonances can take a major role in catalytic reactions on metal nanoparticles. By obtaining surface enhanced Raman scattering (SERS) spectra of p-aminothiophenol as product of the reduction of p-nitrothiophenol by hot electrons, different catalytic activity is revealed here for nanoparticles of silver, gold, and copper. As a main finding, a series of different ligands, comprising halide and non-halide species, are found to enhance product formation in the reduction reaction on nanoparticles of all three metals. A comparison with the standard electrode potentials of the metals with and without the ligands and SERS data obtained at different electrode potential indicate that the higher catalytic activity can be associated with a higher Fermi level, thereby resulting in an improved efficiency of hot carrier generation. The concept of such a ligand-enhanced hot electron reduction provides a way to make light-to-chemical energy conversion more efficient due to improved electron harvesting. KW - Ligands KW - Hot electrons KW - SERS KW - p-Nitrothiophenol KW - p-Aminothiophenol PY - 2020 DO - https://doi.org/10.1016/j.jcat.2020.01.006 VL - 383 SP - 153 EP - 159 PB - Elsevier Inc. CY - Amsterdam, NL AN - OPUS4-50626 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Dmitriev, A. I. A1 - Häusler, Ines A1 - Wetzel, B. A1 - Zhang, G. A1 - Österle, Werner T1 - Modeling of the stress-strain behavior of an epoxy-based nanocomposite filled with silica nanoparticles N2 - The method of movable cellular automata (MCA) was applied to simulate the stress-strain behavior of a nano composite consisting of an epoxy matrix and 6 vol. % silica nano particles. The size of the elements used for modelling was fixed at 10 nm, corresponding approximately to the diameter of the filler particles. Since not only the stress-strain response of the two constituents but also debonding of neighboring particles and granular flow was taken into account, plastic deformation as well as crack initiation and propagation could be simulated with the model. Modelling results were compared with tensile test results of both, pure epoxy as well as the epoxy-6 vol. % SiO2 composite. Since assuming bulk properties of the two constituents did not yield satisfactory results, slight modifications of the nanoparticle response functions and nanostructures were tested numerically. Finally, it was observed that only the assumption of slightly increased strength properties of the epoxy yielded good correlation between experimental and modelling results. This was attributed to an increased cross linking of the epoxy caused by the presence of silica nano particles. KW - Nanocomposite KW - Polymer matrix composite KW - Stress-strain behavior KW - Modeling KW - Computational mechanics PY - 2016 DO - https://doi.org/http://dx.doi.org/10.1016/j.matdes.2015.10.038 SN - 0264-1275 VL - 89 SP - 950 EP - 956 PB - Elsevier AN - OPUS4-35596 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Österle, Werner A1 - Dmitriev, A. I. A1 - Wetzel, B. A1 - Zhang, G. A1 - Häusler, Ines A1 - Jim, B.C. T1 - The role of carbon fibers and silica nanoparticles on friction and wear reduction of an advanced polymer matrix composite N2 - Excellent tribological properties of an advanced polymer matrix composite were obtained by a combination of micro- and nano-sized fillers. Surface features and the nanostructure of tribofilms were characterized by advanced microscopic techniques, and correlated with the macroscopic behavior in terms of wear rate and friction evolution. A model based on movable cellular automata was applied for obtaining a better understanding of the sliding behavior of the nanostructured tribofilms. The failure of the conventional composite without silica nanoparticles could be attributed to severe oxidational wear after degradation of an initially formed polymer transfer film. The hybrid composite preserves its antiwear and antifriction properties because flash temperatures at micron-sized carbon fibers, lead to polymer degradation and subsequent release of nanoparticles. It has been shown that the released particles are mixed with other wear products and form stable films at the disc surface thus preventing further severe oxidational wear. Furthermore, the released wear product also is embedding carbon fibers at the composite surface thus preventing fiber fragmentation and subsequent third body abrasion. With nanoscale modelling we were able to show that low friction and wear can be expected if the nanostructured silica films contain at least 10 vol.% of a soft ingredient. KW - Carbon fibers KW - Silica nanoparticles KW - Hybrid composite KW - Tribological properties KW - Tribofilm KW - Sliding simulation PY - 2016 DO - https://doi.org/10.1016/j.matdes.2015.12.175 SN - 0264-1275 VL - 93 SP - 474 EP - 484 PB - Elsevier AN - OPUS4-35598 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Zhang, G. A1 - Wetzel, B. A1 - Jim, B. A1 - Österle, Werner T1 - Impact of counterface topography on the formation mechanisms of nanostructured tribofilm of PEEK hybrid nanocomposites N2 - The effect of steel counterface topography on the formation mechanisms of nanostructured tribofilms of polyetheretherketone (PEEK) hybrid nanocomposites was studied. Three types of surface finishes with mean roughness Ra ranging from nano- to micro-scale were investigated. Tribo-sintering of nanopartides, oxidation of counterface steel and compaction of wear debris are identified to be competing factors dominating the formation and function of the tribofilms. Counterface topography played an important role on the competing factors, and thereby influenced significantly the final structure, the load-carrying capability and the lubrication performance of the tribofilms. It was disclosed that a thin tribofilm, which mainly consists of silica nanoparticles and which forms on the counterface with a submicron roughness, benefits best the tribological performance of the composites KW - Surface topography KW - Nanocomposite KW - Tribology KW - Tribofilm PY - 2015 DO - https://doi.org/10.1016/j.triboint.2014.11.015 SN - 0301-679X VL - 83 SP - 156 EP - 165 PB - Butterworth-Heinemann CY - Oxford AN - OPUS4-34612 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Bosch, R.-W. A1 - Cottis, R.A. A1 - Csecs, K. A1 - Dorsch, T. A1 - Dunbar, L. A1 - Heyn, Andreas A1 - Huet, F. A1 - Hyökyvirta, O. A1 - Kerner, Z. A1 - Kobzova, A. A1 - Macak, J. A1 - Novotny, R. A1 - Öijerholm, J. A1 - Piippo, J. A1 - Richner, R. A1 - Ritter, S. A1 - Sánchez-Amaya, J.M. A1 - Somogyi, A. A1 - Väisänen, S. A1 - Zhang, W. T1 - Reliability of electrochemical noise measurements: Results of round-robin testing on electrochemical noise N2 - Sixteen laboratories have performed electrochemical noise (EN) measurements based on two systems. The first uses a series of dummy cells consisting of a 'star' arrangement of resistors in order to validate the EN measurement equipment and determine its baseline noise performance, while the second system, based on a previous round-robin in the literature, examines the corrosion of aluminium in three environments. All participants used the same measurement protocol and the data reporting and analysis were performed with automatic procedures to avoid errors. The measurement instruments used in the various laboratories include commercial general-purpose potentiostats and custom-built EN systems. The measurements on dummy cells have demonstrated that few systems are capable of achieving instrument noise levels comparable to the thermal noise of the resistors, because of its low level. However, it is of greater concern that some of the instruments exhibited significant artefacts in the measured data, mostly because of the absence of anti-aliasing filters in the equipment or because the way it is used. The measurements on the aluminium samples involve a much higher source noise level during pitting corrosion, and most (though not all) instruments were able to make reliable measurements. However, during passivation, the low level of noise could be measured by very few systems. The round-robin testing has clearly shown that improvements are necessary in the choice of EN measurement equipment and settings and in the way to validate EN data measured. The results emphasise the need to validate measurement systems by using dummy cells and the need to check systematically that the noise of the electrochemical cell to be measured is significantly higher than the instrument noise measured with dummy cells of similar impedance. KW - Electrochemical noise KW - Round-robin KW - Corrosion PY - 2014 DO - https://doi.org/10.1016/j.electacta.2013.12.093 SN - 0013-4686 SN - 1873-3859 VL - 120 SP - 379 EP - 389 PB - Elsevier Science CY - Kidlington AN - OPUS4-30284 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Österle, Werner A1 - Giovannozzi, A. A1 - Gradt, Thomas A1 - Häusler, Ines A1 - Rossi, A. A1 - Wetzel, B. A1 - Zhang, G. A1 - Dmitriev, A.I. T1 - Exploring the potential of Raman spectroscopy for the identification of silicone oil residue and wear scar characterization for the assessment of tribofilm functionality N2 - We applied a combination of Raman spectroscopy (RS) and cross-sectional transmission electron microscopy (X-TEM) to identify silicone oil residues and tribofilms at steel disc surfaces after tribological testing. Neither chemical cleaning nor mechanical removal of a 50 µm thick surface layer produced a surface without any silicone residue. Nevertheless, long-term tribological properties are not affected due to silicone degradation which has been proved by Raman spectroscopy. Excellent anti-wear and anti-friction properties of a nanocomposite at severe stressing conditions correlated with the formation of a silica-based tribofilm containing amorphous and graphite-like carbon nanoparticles. Since reliable carbon quantification by analytical TEM is difficult, RS is a useful complementary method for carbon identification at wear scars. KW - Raman spectroscopy KW - Cross-sectional TEM KW - Silicone oil residue KW - Tribofilm PY - 2015 DO - https://doi.org/10.1016/j.triboint.2015.04.046 SN - 0301-679X VL - 90 SP - 481 EP - 490 PB - Butterworth-Heinemann CY - Oxford AN - OPUS4-33421 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER -