TY - JOUR A1 - Ahmed, A. A. A. A1 - Alegret, N. A1 - Almeida, B. A1 - Alvarez-Puebla, R. A1 - Andrews, A. M. A1 - Ballerini, L. A1 - Barrios-Capuchino, J. J. A1 - Becker, C. A1 - Blick, R. H. A1 - Bonakdar, S. A1 - Chakraborty, I. A1 - Chen, X. A1 - Cheon, J. A1 - Chilla, G. A1 - Conceicao, A. L. C. A1 - Delehanty, J. A1 - Dulle, M. A1 - Efros, A. L. A1 - Epple, M. A1 - Fedyk, M. A1 - Feliu, N. A1 - Feng, M. A1 - Fernandez-Chacon, R. A1 - Fernandez-Cuesta, I. A1 - Fertig, N. A1 - Förster, S. A1 - Garrido, J. A. A1 - George, M. A1 - Guse, A. H. A1 - Hampp, N. A1 - Harberts, J. A1 - Han, J. A1 - Heekeren, H. R. A1 - Hofmann, U. G. A1 - Holzapfel, M. A1 - Hosseinkazemi, H. A1 - Huang, Y. A1 - Huber, P. A1 - Hyeon, T. A1 - Ingebrandt, S. A1 - Ienca, M. A1 - Iske, A. A1 - Kang, Y. A1 - Kasieczka, G. A1 - Kim, D.-H. A1 - Kostarelos, K. A1 - Lee, J.-H. A1 - Lin, K.-W. A1 - Liu, S. A1 - Liu, X. A1 - Liu, Y. A1 - Lohr, C. A1 - Mailänder, V. A1 - Maffongelli, L. A1 - Megahed, S. A1 - Mews, A. A1 - Mutas, M. A1 - Nack, L. A1 - Nakatsuka, N. A1 - Oertner, T. G. A1 - Offenhäusser, A. A1 - Oheim, M. A1 - Otange, B. A1 - Otto, F. A1 - Patrono, E. A1 - Peng, B. A1 - Picchiotti, A. A1 - Pierini, F. A1 - Pötter-Nerger, M. A1 - Pozzi, M. A1 - Pralle, A. A1 - Prato, M. A1 - Qi, B. A1 - Ramos-Cabrer, P. A1 - Resch-Genger, Ute A1 - Ritter, N. A1 - Rittner, M. A1 - Roy, S. A1 - Santoro, F. A1 - Schuck, N. W. A1 - Schulz, F. A1 - Seker, E. A1 - Skiba, M. A1 - Sosniok, M. A1 - Stephan, H. A1 - Wang, R. A1 - Wang, T. A1 - Wegner, Karl David A1 - Weiss, P. S. A1 - Xu, M. A1 - Yang, C. A1 - Zargarin, S. S. A1 - Zeng, Y. A1 - Zhou, Y. A1 - Zhu, D. A1 - Zierold, R. A1 - Parak, W. J. T1 - Interfacing with the Brain: How Nanotechnology Can Contribute N2 - Interfacing artificial devices with the human brain is the central goal of neurotechnology. Yet, our imaginations are often limited by currently available paradigms and technologies. Suggestions for brain−machine interfaces have changed over time, along with the available technology. Mechanical levers and cable winches were used to move parts of the brain during the mechanical age. Sophisticated electronic wiring and remote control have arisen during the electronic age, ultimately leading to plug-and-play computer interfaces. Nonetheless, our brains are so complex that these visions, until recently, largely remained unreachable dreams. The general problem, thus far, is that most of our technology is mechanically and/or electrically engineered, whereas the brain is a living, dynamic entity. As a result, these worlds are difficult to interface with one another. Nanotechnology, which encompasses engineered solid-state objects and integrated circuits, excels at small length scales of single to a few hundred nanometers and, thus, matches the sizes of biomolecules, biomolecular assemblies, and parts of cells. Consequently, we envision nanomaterials and nanotools as opportunities to interface with the brain in alternative ways. Here, we review the existing literature on the use of nanotechnology in brain−machine interfaces and look forward in discussing perspectives and limitations based on the authors’ expertise across a range of complementary disciplines from neuroscience, engineering, physics, and chemistry to biology and medicine, computer science and mathematics, and social science and jurisprudence. We focus on nanotechnology but also include information from related fields when useful and complementary. KW - Nanoneuro interface KW - Brain-on-a-chip KW - Nanostructured interface KW - Electrode arrays KW - Neuro-implants KW - Advanced nanomaterials KW - Quality assurance PY - 2025 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-634893 DO - https://doi.org/10.1021/acsnano.4c10525 SN - 1936-086X VL - 19 IS - 11 SP - 10630 EP - 10717 PB - ACS Publications AN - OPUS4-63489 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Prohaska, T. A1 - Irrgeher, J. A1 - Benefield, J. A1 - Böhlke, J. K. A1 - Chesson, L. A. A1 - Coplen, T. B. A1 - Ding, T. A1 - Dunn, P. J. H. A1 - Gröning, M. A1 - Holden, N. E. A1 - Meijer, H. A. J. A1 - Moossen, H. A1 - Possolo, A. A1 - Takahashi, Y. A1 - Vogl, Jochen A1 - Walczyk, T. A1 - Wang, J. A1 - Wieser, M. E. A1 - Yoneda, S. A1 - Zhu, X.-K. A1 - Meija, J. T1 - Standard atomic weights of the elements 2021 (IUPAC Technical Report) N2 - Following the reviews of atomic-weight determinations and other cognate data in 2015, 2017, 2019 and 2021, the IUPAC (International Union of Pure and Applied Chemistry) Commission on Isotopic Abundances and Atomic Weights (CIAAW) reports changes of standard atomic weights. The symbol Ar(E) was selected for standard atomic weight of an element to distinguish it from the atomic weight of an element E in a specific substance P, designated Ar(E, P). The CIAAW has changed the values of the standard atomic weights of five elements based on recent determinations of terrestrial isotopic abundances: Ar (argon): from 39.948 ± 0.001 to [39.792, 39.963] Hf (hafnium): from 178.49 ± 0.02 to 178.486 ± 0.006 Ir (iridium): from 192.217 ± 0.003 to 192.217 ± 0.002 Pb (lead): from 207.2 ± 0.1 to [206.14, 207.94] Yb (ytterbium): from 173.054 ± 0.005 to 173.045 ± 0.010 The standard atomic weight of argon and lead have changed to an interval to reflect that the natural variation in isotopic composition exceeds the measurement uncertainty of Ar(Ar) and Ar(Pb) in a specific substance. The standard atomic weights and/or the uncertainties of fourteen elements have been changed based on the Atomic Mass Evaluations 2016 and 2020 accomplished under the auspices of the International Union of Pure and Applied Physics (IUPAP). Ar of Ho, Tb, Tm and Y were changed in 2017 and again updated in 2021: Al (aluminium), 2017: from 26.981 5385 ± 0.000 0007 to 26.981 5384 ± 0.000 0003 Au (gold), 2017: from 196.966 569 ± 0.000 005 to 196.966 570 ± 0.000 004 Co (cobalt), 2017: from 58.933 194 ± 0.000 004 to 58.933 194 ± 0.000 003 F (fluorine), 2021: from 18.998 403 163 ± 0.000 000 006 to 18.998 403 162 ± 0.000 000 005 (Ho (holmium), 2017: from 164.930 33 ± 0.000 02 to 164.930 328 ± 0.000 007) Ho (holmium), 2021: from 164.930 328 ± 0.000 007 to 164.930 329 ± 0.000 005 Mn (manganese), 2017: from 54.938 044 ± 0.000 003 to 54.938 043 ± 0.000 002 Nb (niobium), 2017: from 92.906 37 ± 0.000 02 to 92.906 37 ± 0.000 01 Pa (protactinium), 2017: from 231.035 88 ± 0.000 02 to 231.035 88 ± 0.000 01 Pr (praseodymium), 2017: from 140.907 66 ± 0.000 02 to 140.907 66 ± 0.000 01 Rh (rhodium), 2017: from 102.905 50 ± 0.000 02 to 102.905 49 ± 0.000 02 Sc (scandium), 2021: from 44.955 908 ± 0.000 005 to 44.955 907 ± 0.000 004 (Tb (terbium), 2017: from 158.925 35 ± 0.000 02 to 158.925 354 ± 0.000 008) Tb (terbium), 2021: from 158.925 354 ± 0.000 008 to 158.925 354 ± 0.000 007 (Tm (thulium), 2017: from 168.934 22 ± 0.000 02 to 168.934 218 ± 0.000 006) Tm (thulium), 2021: from 168.934 218 ± 0.000 006 to 168.934 219 ± 0.000 005 (Y (yttrium), 2017: from 88.905 84 ± 0.000 02 to 88.905 84 ± 0.000 01) Y (yttrium), 2021: from 88.905 84 ± 0.000 01 to 88.905 838 ± 0.000 002 KW - Argon KW - Ciaaw.org KW - Hafnium KW - Iridium KW - Lead KW - LSVEC KW - Ytterbium PY - 2022 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-548443 DO - https://doi.org/10.1515/pac-2019-0603 SN - 0033-4545 VL - 94 IS - 5 SP - 573 EP - 600 PB - De Gruyter Verlag CY - Berlin AN - OPUS4-54844 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Kuroiwa, T. A1 - Zhu, Y. A1 - Inagaki, K. A1 - Long, S. A1 - Christopher, S. A1 - Puelles, M. A1 - Porinsky, M. A1 - Hatamleh, N. A1 - Murby, J. A1 - Merrick, J. A1 - White, I. A1 - Saxby, D. A1 - Caciano de Sena, R. A1 - Dominguez de Almeida, M. A1 - Vogl, Jochen A1 - Phukphatthanachai, Pranee A1 - Fung, W.-H. A1 - Yau, H.-P. A1 - Okumu, T. O. A1 - Kang'iri, J. N. A1 - Tellez, J. A. S. A1 - Campos, E. Z. A1 - Galvan, E. C. A1 - Kaewkhomdee, N. A1 - Taebunpakul, S. A1 - Thiengmanee, U. A1 - Yafa, C. A1 - Tokman, N. A1 - Tunc, M. A1 - Can, S. Z. T1 - Report of the CCQM-K123: trace elements in biodiesel fuel N2 - The CCQM-K123 key comparison was organized by the Inorganic Analysis Working Group (IAWG) of CCQM to assess and document the capabilities of the national metrology institutes (NMIs) or the designated institutes (DIs) to measure the mass fractions of sodium, calcium, potassium, magnesium phosphorous and sulfur in biodiesel fuel (BDF). The National Metrology Institute of Japan (NMIJ) and National Institute of Standards and Technology (NIST) acted as the coordinating laboratories. Results were submitted by 11 NMIs and DIs. The participants used different measurement methods, though most of them used inductively coupled plasma-mass spectrometry (ICP-MS), isotope dilution technique with ICP-MS and inductively coupled plasma-optical emission spectrometry (ICP-OES) with microwave acid digestion. The material was quite challenging and a number of questions were raised at the IAWG meeting. Concerning S, the variation in S results between participants, particularly those using IDMS methods was discussed at the IAWG meeting. BAM, NIST and NMIJ reviewed their experimental conditions, results and/or uncertainty calculations for IDMS. According to the additional evaluation and investigation, the variances between the revised results became smaller than the original one, the revised results were overlapping between IDMS measurements of S content at the k=2 level. It is not possible to calculate a KCRV with values being modified after submission. It was concluded that this KC does not support S measurements. Accounting for relative expanded uncertainty, comparability of measurement results for each of Na, Ca, K, Mg and P was successfully demonstrated by the participating NMIs or DIs. It is expected that sodium, calcium, potassium, magnesium and phosphorus at mass fractions greater than approximately 0.1 mg/kg, 0.1 mg/kg, 0.05 mg/kg, 0.05 mg/kg and 0.1 mg/kg respectively in biodiesel fuel and similar matrices (fuels and oils etc.) can be determined by each participant using the same technique(s) employed for this key comparison to achieve similar uncertainties mentioned in the present report. Furthermore, the results of this key comparison can be utilized along with the IAWG core capability approach. KW - Biodiesel KW - Fuel KW - Sulphur KW - Reference measurement PY - 2017 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-393941 UR - http://iopscience.iop.org/article/10.1088/0026-1394/54/1A/08008/meta DO - https://doi.org/10.1088/0026-1394/54/1A/08008 SN - 0026-1394 SN - 1681-7575 VL - 54 SP - Tech. Suppl. 2017, 08008, 1 EP - 47 PB - IOP Publishing CY - Bristol, UK AN - OPUS4-39394 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Yao, J. A1 - Zhu, G. A1 - Dong, K. A1 - Osenberg, M. A1 - Hilger, A. A1 - Markötter, Henning A1 - Ju, J. A1 - Sun, F. A1 - Manke, I. A1 - Cui, G. T1 - Progress and Perspective of Controlling Li Dendrites Growth in All-Solid-State Li Metal Batteries via External Physical Fields N2 - Li dendrites penetration through solid electrolytes (SEs) challenges the development of solid-state Li batteries (SSLBs). To date, significant efforts are devoted to understand the mechanistic dynamics of Li dendrites nucleation, growth, and propagation in SEs, and various strategies that aim to alleviate and even inhibit Li dendrite formation have been proposed. Nevertheless, most of these conventional strategies require either additional material processing steps or new materials/layers that eventually increase battery cost and complexity. In contrast, using external fields, such as mechanical force, temperature physical field, electric field, pulse current, and even magnetic field to regulate Li dendrites penetration through SEs, seems to be one of the most cost-effective strategies. This review focuses on the current research progress of utilizing external physical fields in regulating Li dendrites growth in SSLBs. For this purpose, the mechanical properties of Li and SEs, as well as the experimental results that visually track Li penetration dynamics, are reviewed. Finally, the review ends with remaining open questions in future studies of Li dendrites growth and penetration in SEs. It is hoped this review can shed some light on understanding the complex Li dendrite issues in SSLBs and potentially guide their rational design for further development. KW - Li dendrites KW - Li dendrites penetration mechanisms KW - Solid electrolytes KW - Solid-state batteries PY - 2023 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-588331 DO - https://doi.org/10.1002/aesr.202300165 SN - 2699-9412 SP - 1 EP - 44 PB - Wiley-VCH CY - Weinheim AN - OPUS4-58833 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Ganose, Alex M. A1 - Sahasrabuddhe, Hrushikesh A1 - Asta, Mark A1 - Beck, Kevin A1 - Biswas, Tathagata A1 - Bonkowski, Alexander A1 - Bustamante, Joana A1 - Chen, Xin A1 - Chiang, Yuan A1 - Chrzan, Daryl C. A1 - Clary, Jacob A1 - Cohen, Orion A. A1 - Ertural, Christina A1 - Gallant, Max C. A1 - George, Janine A1 - Gerits, Sophie A1 - Goodall, Rhys E. A. A1 - Guha, Rishabh D. A1 - Hautier, Geoffroy A1 - Horton, Matthew A1 - Inizan, T. J. A1 - Kaplan, Aaron D. A1 - Kingsbury, Ryan S. A1 - Kuner, Matthew C. A1 - Li, Bryant A1 - Linn, Xavier A1 - McDermott, Matthew J. A1 - Mohanakrishnan, Rohith Srinivaas A1 - Naik, Aakash A. A1 - Neaton, Jeffrey B. A1 - Parmar, Shehan M. A1 - Persson, Kristin A. A1 - Petretto, Guido A1 - Purcell, Thomas A. R. A1 - Ricci, Francesco A1 - Rich, Benjamin A1 - Riebesell, Janosh A1 - Rignanese, Gian-Marco A1 - Rosen, Andrew S. A1 - Scheffler, Matthias A1 - Schmidt, Jonathan A1 - Shen, Jimmy-Xuan A1 - Sobolev, Andrei A1 - Sundararaman, Ravishankar A1 - Tezak, Cooper A1 - Trinquet, Victor A1 - Varley, Joel B. A1 - Vigil-Fowler, Derek A1 - Wang, Duo A1 - Waroquiers, David A1 - Wen, Mingjian A1 - Yang, Han A1 - Zheng, Hui A1 - Zheng, Jiongzhi A1 - Zhu, Zhuoying A1 - Jain, Anubhav T1 - Atomate2: Modular workflows for materials science N2 - High-throughput density functional theory (DFT) calculations have become a vital element of computational materials science, enabling materials screening, property database generation, and training of “universal” machine learning models. While several software frameworks have emerged to support these computational efforts, new developments such as machine learned force fields have increased demands for more flexible and programmable workflow solutions. This manuscript introduces atomate2, a comprehensive evolution of our original atomate framework, designed to address existing limitations in computational materials research infrastructure. Key features include the support for multiple electronic structure packages and interoperability between them, along with generalizable workflows that can be written in an abstract form irrespective of the DFT package or machine learning force field used within them. Our hope is that atomate2's improved usability and extensibility can reduce technical barriers for high-throughput research workflows and facilitate the rapid adoption of emerging methods in computational material science. KW - Automation KW - Materials design KW - DFT workflows KW - Phonons KW - Thermal conductivity KW - Bonding analysis PY - 2025 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-635759 DO - https://doi.org/10.1039/d5dd00019j SN - 2635-098X SP - 1 EP - 30 PB - Royal Society of Chemistry (RSC) CY - Cambridge AN - OPUS4-63575 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Lin, R. A1 - Li, X. A1 - Krajnc, A. A1 - Li, Z. A1 - Li, M. A1 - Wang, W. A1 - Zhuang, L. A1 - Smart, S. A1 - Zhu, Z. A1 - Appadoo, D. A1 - Harmer, J. R. A1 - Wang, Z. A1 - de Oliveira Guilherme Buzanich, Ana A1 - Beyer, S. A1 - Wang, L. A1 - Mali, G. A1 - Bennett, T. D. A1 - Chen, V. A1 - Hou, J. T1 - Mechanochemically Synthesised Flexible Electrodes Based on Bimetallic Metal–Organic Framework Glasses for the Oxygen Evolution Reaction N2 - The melting behaviour of metal–organic frameworks (MOFs) has aroused significant research interest in the areas of materials science, condensed matter physics and chemical engineering. This work first introduces a novel method to fabricate a bimetallic MOF glass, through meltquenching of the cobalt-based zeolitic imidazolate Framework (ZIF) [ZIF-62(Co)] with an adsorbed ferric coordination complex. The high-temperature chemically reactive ZIF-62-(Co) liquid facilitates the formation of coordinative bonds between Fe and imidazolate ligands, incorporating Fe nodes into the framework after quenching. The resultant Co–Fe bimetallic MOF glass therefore shows a significantly enhanced oxygen evolution reaction performance. The novel bimetallic MOF glass, when combined with the facile and scalable mechanochemical synthesis technique for both discrete powders and surface coatings on flexible substrates, enables significant opportunities for catalytic device Assembly KW - Electrodes KW - MOF KW - OER KW - XANES KW - XAS KW - Bimetallic frameworks PY - 2022 DO - https://doi.org/10.1002/anie.202112880 VL - 61 IS - 4 SP - e202112880 PB - Wiley AN - OPUS4-54018 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Ganose, Alex M. A1 - Sahasrabuddhe, Hrushikesh A1 - Asta, Mark A1 - Beck, Kevin A1 - Biswas, Tathagata A1 - Bonkowski, Alexander A1 - Bustamante, Joana A1 - Chen, Xin A1 - Chiang, Yuan A1 - Chrzan, Daryl C. A1 - Clary, Jacob A1 - Cohen, Orion A. A1 - Ertural, Christina A1 - Gallant, Max C. A1 - George, Janine A1 - Gerits, Sophie A1 - Goodall, Rhys E. A. A1 - Guha, Rishabh D. A1 - Hautier, Geoffroy A1 - Horton, Matthew A1 - Inizan, T. J. A1 - Kaplan, Aaron D. A1 - Kingsbury, Ryan S. A1 - Kuner, Matthew C. A1 - Li, Bryant A1 - Linn, Xavier A1 - McDermott, Matthew J. A1 - Mohanakrishnan, Rohith Srinivaas A1 - Naik, Aakash A. A1 - Neaton, Jeffrey B. A1 - Parmar, Shehan M. A1 - Persson, Kristin A. A1 - Petretto, Guido A1 - Purcell, Thomas A. R. A1 - Ricci, Francesco A1 - Rich, Benjamin A1 - Riebesell, Janosh A1 - Rignanese, Gian-Marco A1 - Rosen, Andrew S. A1 - Scheffler, Matthias A1 - Schmidt, Jonathan A1 - Shen, Jimmy-Xuan A1 - Sobolev, Andrei A1 - Sundararaman, Ravishankar A1 - Tezak, Cooper A1 - Trinquet, Victor A1 - Varley, Joel B. A1 - Vigil-Fowler, Derek A1 - Wang, Duo A1 - Waroquiers, David A1 - Wen, Mingjian A1 - Yang, Han A1 - Zheng, Hui A1 - Zheng, Jiongzhi A1 - Zhu, Zhuoying A1 - Jain, Anubhav T1 - Correction: Atomate2: Modular workflows for materials science N2 - Correction for “Atomate2: modular workflows for materials science” by Alex M. Ganose et al., Digital Discovery, 2025, 4, 1944–1973, https://doi.org/10.1039/D5DD00019J. PY - 2025 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-640297 DO - https://doi.org/10.1039/d5dd90036k SN - 2635-098X SP - 1 EP - 2 PB - Royal Society of Chemistry (RSC) CY - Cambridge AN - OPUS4-64029 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Coplen, T. B. A1 - Holden, N. E. A1 - Ding, T. A1 - Meijer, H. A. J. A1 - Vogl, Jochen A1 - Zhu, X. T1 - The Table of Standard Atomic Weights—An exercise in consensus N2 - The present Table of Standard Atomic Weights (TSAW) of the elements is perhaps one of the most familiar data sets in science. Unlike most parameters in physical science whose values and uncertainties are evaluated using the “Guide to the Expression of Uncertainty in Measurement” (GUM), the majority of standard atomic weight values and their uncertainties are consensus values, not GUM-evaluated values. The Commission on Isotopic Abundances and Atomic Weights of the International Union of Pure and Applied Chemistry (IUPAC) regularly evaluates the literature for new isotopic-abundance measurements that can lead to revised standard atomic-weight values, Ar(E) for element E. The Commission strives to provide utmost clarity in products it disseminates, namely the TSAW and the Table of Isotopic Compositions of the Elements (TICE). In 2016, the Commission recognized that a guideline recommending the expression of uncertainty listed in parentheses following the standard atomic-weight value, for example, Ar(Se) = 78.971(8), did not agree with the GUM, which suggests that this parenthetic notation be reserved to express standard uncertainty, not the expanded uncertainty used in the TSAW and TICE. In 2017, to eliminate this noncompliance with the GUM, a new format was adopted in which the uncertainty value is specified by the “±” symbol, for example, Ar(Se) = 78.971 ± 0.008. To clarify the definition of uncertainty, a new footnote has been added to the TSAW. This footnote emphasizes that an atomic-weight uncertainty is a consensus (decisional) uncertainty. Not only has the Commission shielded users of the TSAW and TICE from unreliable measurements that appear in the literature as a result of unduly small uncertainties, but the aim of IUPAC has been fulfilled by which any scientist, taking any natural sample from commerce or research, can expect the sample atomic weight to lie within Ar(E) ± its uncertainty almost all of the time. KW - Atomic weight KW - Standard atomic weight KW - Uncertainty PY - 2022 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-551299 DO - https://doi.org/10.1002/rcm.8864 SN - 1097-0231 VL - 36 IS - 15 SP - 1 EP - 15 PB - Wiley AN - OPUS4-55129 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Zhu, J. A1 - Madia, Mauro A1 - Schurig, M. A1 - Kruse, Julius A1 - Conrad, F. A1 - Schlums, H. A1 - Kontermann, C. A1 - Zerbst, Uwe T1 - Anwendung von repräsentativen Proben zur Bewertung der Strukturintegrität von sicherheitsrelevanten Komponenten N2 - Sicherheitsrelevante Bauteile, bei denen ein Versagen im Betrieb katastrophale Folgen haben könnte, sind in der Regel für eine sehr geringe Ausfallwahrscheinlichkeit ausgelegt und unterliegen strengen Qualifizierungsverfahren gemäß den von den Aufsichtsbehörden festgelegten Richtlinien. Die Hersteller sind oft gezwungen, Tests an realen oder skalierten Komponenten durchzuführen, um die Strukturintegrität unter definierten Belastungsbedingungen sicherzustellen, die in der Regel strenger sind als die im Betrieb zu erwartenden. Dies ist in der Regel mit einem enormen experimentellen und finanziellen Aufwand verbunden. Daher versuchen die Unternehmen, neue Strategien wie digitale Zwillinge zu entwickeln, mit denen die Kosten massiv gesenkt werden können, ohne die Sicherheit zu beeinträchtigen. In dieser Arbeit wird ein neues quasistatisches Prüf- und Bewertungskonzept vorgestellt, dessen Hauptidee darin besteht, die experimentelle Prüfung von Bauteilen durch die Prüfung von für das Bauteil repräsentativen Proben zu ersetzen oder zumindest zu reduzieren. Der größte Vorteil des vorgeschlagenen Konzepts besteht darin, dass die Versuche auf Laborprüfmaschinen durchgeführt werden können. Die Wirksamkeit der Methodik wird anhand der Bewertung der Strukturintegrität einer Turbinenscheibe aus einer Ni-Basis-Superlegierung für Flugzeugtriebwerke bei Überdrehzahl demonstriert. T2 - 57. Tagung des DVM-Arbeitskreises Bruchmechanik und Bauteilsicherheit CY - Köln, Germany DA - 18.02.2025 KW - Strukturintegrität KW - Bruchmechanik KW - Turbinenscheibe KW - Repräsentative Proben PY - 2025 DO - https://doi.org/10.48447/BR-2025-536 SP - 231 EP - 240 PB - DVM CY - Berlin AN - OPUS4-62602 LA - deu AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Kautek, Wolfgang A1 - Li, G. A1 - Koßmehl, G. A1 - Hunnius, W. A1 - Zhu, H. A1 - Plieth, W. A1 - Melsheimer, J. A1 - Doblhofer, K. T1 - Reactive groups on polymer coated electrodes; 10. Electrogenerated conducting polyalkylthiophenes bearing activated ester groups KW - Conducting polyalkylthiophene KW - Electropolymerization KW - Activated ester PY - 1999 SN - 0032-3861 SN - 1873-2291 IS - 41 SP - 423 EP - 432 PB - Springer CY - Berlin AN - OPUS4-776 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Kautek, Wolfgang A1 - Li, G. A1 - Koßmehl, G. A1 - Hunnius, W. A1 - Zhu, H. A1 - Plieth, W. A1 - Melsheimer, J. A1 - Doblhofer, K. T1 - Relative groups on polymer coated electrodes - 10. Electrogenerated conducting polyalkylthiophenes bearing activated ester groups N2 - Three new thiophene derivatives containing different activated ester groups covalently attached to the thiophene ring via a linear undecyl spacer have been synthesized. Electropolymerization of these monomers in acetonitrile led to stable electroactive polymers, while activated functional groups withstand the polymerization conditions and were correctly incorporated in the resulting polymers. These polymers show the characteristic electrochemical behavior of poly(3-alkylthiophene)s with the reversible redox transition in the range of 0.7–0.9 V. UV/Vis spectra of them exhibit an absorption maximum at around 460 nm. Conductivity measurements on oxidized films of these polymers by means of the two-probe method gave values in the range of 10-3–10-2 S cm-1. The reactivity of the pendant activated ester groups was demonstrated by the reaction with butylamine, (4-amino-2-oxabutyl) ferrocene and 2-aminoanthraquinone. Spectroscopic studies and electrochemical characterization confirmed that the immobilized amino compounds are covalently bound to the polymer surfaces. These results suggest that the obtained new polymers can be used as electrically conducting carrier materials for the immobilization of biochemically interesting molecules. KW - Conducting polyalkylthiophene KW - Electropolymerization KW - Activated ester PY - 2000 DO - https://doi.org/10.1016/S0032-3861(99)00201-3 SN - 0032-3861 SN - 1873-2291 VL - 41 IS - 2 SP - 423 EP - 432 PB - Springer CY - Berlin AN - OPUS4-884 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Kautek, Wolfgang A1 - Li, G. A1 - Koßmehl, G. A1 - Plieth, W. A1 - Melsheimer, J. A1 - Doblhofer, K. A1 - Zhu, H. T1 - New conducting carrier materials: polyalkylthiophene functionalized with 1,2-diol group and its protected forms KW - Polyalkylthiophene KW - Conjugated Polymers KW - New conducting carrier materials PY - 1999 SN - 0323-7648 SN - 1521-4044 IS - 50 SP - 252 EP - 259 PB - Wiley-VCH Verl. CY - Weinheim AN - OPUS4-885 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Zaiser, E. A1 - Fantin, Andrea A1 - Manzoni, Anna Maria A1 - Hesse, René A1 - Többens, D. M. A1 - Hsu, W.-C. A1 - Murakami, H. A1 - Yeh, A.-C. A1 - Pavel, M. J. A1 - Weaver, M. L. A1 - Zhu, H. A1 - Wu, Y. A1 - Vogel, F. T1 - Elucidating hierarchical microstructures in high entropy superalloys: An integrated multiscale study N2 - In this study, we examine a high entropy superalloy (HESA-Y1: Ni49.37Co20Cr7Fe4Al11.6Ti6Re1Mo0.5W0.5Hf0.03 at%), focusing on hierarchical microstructure formation and its effects on mechanical properties. Thermodynamic modeling using Thermo-Calc predicts equilibrium phase fractions, compositions, and transition temperatures,which are validated by experimental data from differential scanning calorimetry (DSC). Transmission electronmicroscopy (TEM) reveals that secondary aging induces nanometer-sized γ particles within γ’ precipitates, forming a hierarchical γ/γ’ microstructure. Atom probe tomography (APT) confirms supersaturation of γ’ precipitates with γ-forming elements (Co, Cr, Fe), driving γ particle formation, and measures interfacial widths between γ’ and γ phases. Partitioning coefficients derived from APT align with Thermo-Calc predictions for most elements. Vickers microhardness testing shows an increase of about 50 HV in the hierarchical microstructure compared to the conventional one. In situ synchrotron X-ray diffraction (XRD) from 25 to 750 ◦C determines a small, negative lattice misfit δ between γ and γ’ phases, suggesting enhanced microstructural stability, consistent with Thermo-Calc calculations. Our methodological approach enables measurement of the unconstrained lattice parameter of phase-extracted γ’ in a single-crystal XRD setup. Due to their small size and low volume fraction, γ particles do not produce distinct reflections in the X-ray diffractogram. Elucidating hierarchical microstructures across multiple scales, we establish that the presence of Re and Hf and controlled aging processes lead to enhanced mechanical properties, offering valuable insights for the design of advanced high entropy superalloys. KW - High entropy alloys KW - Transmission electron microscopy KW - X-ray diffraction KW - Superalloy PY - 2025 DO - https://doi.org/10.1016/j.matchar.2024.114642 VL - 220 SP - 1 EP - 13 PB - Elsevier Inc. AN - OPUS4-62348 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Zhu, L. A1 - Srinivasan, P. A1 - Gong, Y. A1 - Hickel, Tilmann A1 - Grabowski, B. A1 - Körmann, Fritz A1 - Neugebauer, J. T1 - Melting properties of the refractory metals V and W and the binary VW alloy fully from first principles N2 - We investigate the melting properties of the bcc refractory metals V and W, and the disordered equiatomic VW alloy from first principles. We show that thermal vibrations have a large impact on the electronic density of states (DOS) and thus considerably affect the electronic contribution to the free energy. For W, the impact of vibrations on the electronic free energy of solid and liquid is different. This difference substantially impacts the computed melting point and also triggers a large electronic heat capacity difference between solid and liquid. For V, although vibrations likewise affect the electronic free energy, the effect on the melting properties cancels out to a large degree. For the binary VW alloy we observe a similar impact as for W, but slightly weaker. The underlying physics is explained in terms of the electronic DOS of the solid and liquid phases. Based on our accurate first-principles results, we reveal critical limitations of the Sommerfeld approximation in predicting the electronic heat KW - Crystal melting KW - Thermodynamics KW - Metals KW - Ab initio molecular dynamics KW - Density functional theory PY - 2024 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-618100 DO - https://doi.org/10.1103/PhysRevB.109.094110 SN - 2469-9950 VL - 109 IS - 9 SP - 1 EP - 18 PB - American Physical Society (APS) AN - OPUS4-61810 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Bruna, F. G. A1 - Prokop, M. A1 - Bystron, T. A1 - Loukrakpam, R. A1 - Melke, J. A1 - Lobo, C. M. S. A1 - Fink, M. A1 - Zhu, M. A1 - Voloshina, E. A1 - Kutter, M. A1 - Hoffmann, H. A1 - Yusenko, Kirill A1 - de Oliveira Guilherme Buzanich, Ana A1 - Röder, B. A1 - Bouzek, K. A1 - Paulus, B. A1 - Roth, C. T1 - Following adsorbed intermediates on a platinum gas diffusion electrode in H3PO3‑containing electrolytes using in situ X‑ray absorption spectroscopy N2 - One of the challenges of high-temperature polymer electrolyte membrane fuel cells is the poisoning of the Pt catalyst with H3PO4. H3PO4 is imbibed into the routinely used polybenzimidazole-based membranes, which facilitate proton conductivity in the temperature range of 120−200 °C. However, when leached out of the membrane by water produced during operation, H3PO4 adsorbs on the Pt catalyst surface, blocking the active sites and hindering the oxygen reduction reaction (ORR). The reduction of H3PO4 to H3PO3, which occurs at the anode due to a combination of a low potential and the presence of gaseous H2, has been investigated as an additional important contributing factor to the observed poisoning effect. H3PO3 has an affinity toward adsorption on Pt surfaces even greater than that of H2PO4 −. In this work, we investigated the poisoning effect of both H3PO3 and H3PO4 using a half-cell setup with a gas diffusion electrode under ambient conditions. By means of in situ X-ray absorption spectroscopy, it was possible to follow the signature of different species adsorbed on the Pt nanoparticle catalyst (H, O, H2PO4 −, and H3PO3) at different potentials under ORR conditions in various electrolytes (HClO4, H3PO4, and H3PO3). It was found that H3PO3 adsorbs in a pyramidal configuration P(OH)3 through a Pt−P bond. The competition between H3PO4 and H3PO3 adsorption was studied, which should allow for a better understanding of the catalyst poisoning mechanism and thus assist in the development of strategies to mitigate this phenomenon in the future by minimizing H3PO3 generation by, for example, improved catalyst design or adapted operation conditions or changes in the electrolyte composition. KW - H3PO4 life cycle KW - XAS KW - In situ coupling KW - High-temperature fuel cells KW - Δμ XANES KW - H3PO3 PY - 2022 DO - https://doi.org/10.1021/acscatal.2c02630 SN - 2155-5435 VL - 12 IS - 18 SP - 11472 EP - 11484 PB - ACS CY - Washington, DC AN - OPUS4-55815 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Tscheuschner, Georg A1 - Ponader, Marco A1 - Raab, Christopher A1 - Weider, Prisca S. A1 - Hartfiel, Reni A1 - Kaufmann, Jan Ole A1 - Völzke, Jule L. A1 - Bosc-Bierne, Gaby A1 - Prinz, Carsten A1 - Schwaar, T. A1 - Andrle, Paul A1 - Bäßler, Henriette A1 - Nguyen, Khoa A1 - Zhu, Y. A1 - Mey, A. S. J. S. A1 - Mostafa, A. A1 - Bald, I. A1 - Weller, Michael G. T1 - Efficient Purification of Cowpea Chlorotic Mottle Virus by a Novel Peptide Aptamer N2 - The cowpea chlorotic mottle virus (CCMV) is a plant virus explored as a nanotechnological platform. The robust self-assembly mechanism of its capsid protein allows for drug encapsulation and targeted delivery. Additionally, the capsid nanoparticle can be used as a programmable platform to display different molecular moieties. In view of future applications, efficient production and purification of plant viruses are key steps. In established protocols, the need for ultracentrifugation is a significant limitation due to cost, difficult scalability, and safety issues. In addition, the purity of the final virus isolate often remains unclear. Here, an advanced protocol for the purification of the CCMV from infected plant tissue was developed, focusing on efficiency, economy, and final purity. The protocol involves precipitation with PEG 8000, followed by affinity extraction using a novel peptide aptamer. The efficiency of the protocol was validated using size exclusion chromatography, MALDI-TOF mass spectrometry, reversed-phase HPLC, and sandwich immunoassay. Furthermore, it was demonstrated that the final eluate of the affinity column is of exceptional purity (98.4%) determined by HPLC and detection at 220 nm. The scale-up of our proposed method seems to be straightforward, which opens the way to the large-scale production of such nanomaterials. This highly improved protocol may facilitate the use and implementation of plant viruses as nanotechnological platforms for in vitro and in vivo applications. N2 - Das Cowpea Chlorotic Mottle Virus (CCMV) ist ein Pflanzenvirus, das als nanotechnologische Plattform erforscht wird. Der robuste Selbstorganisationsmechanismus seines Kapsidproteins ermöglicht die Verkapselung und gezielte Abgabe von Medikamenten. Darüber hinaus kann das Kapsid-Nanopartikel als programmierbare Plattform für die Präsentation verschiedener molekularer Komponenten verwendet werden. Im Hinblick auf künftige Anwendungen ist eine effiziente Produktion und Reinigung von Pflanzenviren von entscheidender Bedeutung. In etablierten Protokollen stellt die notwendige Ultrazentrifugation aufgrund von Kosten, schwieriger Skalierbarkeit und Sicherheitsaspekten eine erhebliche Einschränkung dar. Darüber hinaus bleibt die Reinheit des endgültigen Virusisolats oft unklar. Hier wurde ein fortschrittliches Protokoll für die Reinigung von CCMV aus infiziertem Pflanzengewebe entwickelt, wobei der Schwerpunkt auf Effizienz, Wirtschaftlichkeit und Reinheit lag. Das Protokoll beinhaltet eine Fällung mit Polyethylenglycol (PEG 8000), gefolgt von einer Affinitätsextraktion mit einem neuartigen Peptid-Aptamer. Die Effizienz des Protokolls wurde mithilfe von Größenausschluss-Chromatographie (SEC), MALDI-TOF-Massenspektrometrie, Umkehrphasen-HPLC und Sandwich-Immunoassay validiert. Darüber hinaus wurde nachgewiesen, dass das endgültige Eluat der Affinitätssäule eine außergewöhnliche Reinheit (98,4 %) aufweist, die durch HPLC und Detektion bei 220 nm bestimmt wurde. Die Skalierung der von uns vorgeschlagenen Methode scheint einfach zu sein, was den Weg für eine größer angelegte Produktion solcher Nanomaterialien ebnet. Dieses stark verbesserte Protokoll könnte die Verwendung und Umsetzung von Pflanzenviren als nanotechnologische Plattformen für In-vitro- und In-vivo-Anwendungen erleichtern. KW - Affinity chromatography KW - Nanoparticles KW - Nanoscience KW - Carrier protein KW - Encapsulation KW - Combinatorial peptide library KW - Peptide binder KW - Vigna unguiculata KW - Augenbohne KW - Schlangenbohne KW - Pflanzenvirus KW - Plant virus KW - Upscaling KW - Commercialization KW - Reference material KW - Nanocarrier PY - 2023 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-572645 DO - https://doi.org/10.3390/v15030697 VL - 15 IS - 3 SP - 1 EP - 24 PB - MDPI CY - Basel, Schweiz AN - OPUS4-57264 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Pedersen, Angus A1 - Zhu, Jinjie A1 - Barrio, Jesús A1 - Parker, Joseph A1 - Hunter, Robert D. A1 - Haigh, Sarah J. A1 - Fellinger, Tim-Patrick A1 - Stephens, Ifan E. L. A1 - Titirici, Maria-Magdalena T1 - Contribution of Mg-templated porosity to activity and durability in Fe–N–C O 2 reduction catalysts N2 - Atomically dispersed Fe in N-doped carbon (Fe–N–C) catalysts are leading platinum-group-metal-free candidates for the O2 reduction reaction in proton exchange membrane fuel cells (PEMFCs). Zeolitic imidazolate framework (ZIF-8) derived Fe–N–C present the most promising performance; however, they possess a narrow distribution of small micropores, which limits active site accessibility. Here, to induce hierarchical porosity in Fe–N–C, we report a systematic study on MgCl2·6H2O-templated ZIF-8-derived Fe–N–C catalysts for the O2 reduction reaction. MgCl2·6H2O addition induced complete Zn removal, collapse of the ZIF-8 framework, and formation of large micro- and mesopores, with graphene-like structures. N content was markedly reduced, with conversion from pyridinic to pyrrolic N species. Rotating disc electrode tests showed a progressive increase in O2 reduction activity with MgCl2·6H2O, which is strongly correlated (R2 = 0.98) to the formation of large micropores and small mesopores (1–4 nm). This introduces an indirect structure–activity design principle for Fe–N–Cs. The enhanced Fe–N–C porosity also leads to increased degradation rates under accelerated stress test conditions, which we attributed to the oxidation of disordered carbon domains and active Fe loss. This study highlights a key trade-off between porosity-driven O2 reduction activity and durability in Fe–N–C catalysts. KW - Porosity KW - Single atom KW - Oxygen reduction PY - 2026 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-657549 DO - https://doi.org/10.1039/d5ma01488c SN - 2633-5409 SP - 1 EP - 8 PB - Royal Society of Chemistry (RSC) AN - OPUS4-65754 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER -