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 - 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 - Grulke, E. A. A1 - Yamamoto, K. A1 - Kumagai, K. A1 - Häusler, Ines A1 - Österle, Werner A1 - Ortel, Erik A1 - Hodoroaba, Vasile-Dan A1 - Brown, S. C. A1 - Chan, C. A1 - Zheng, J. A1 - Yamamoto, K. A1 - Yashiki, K. A1 - Song, N. W. A1 - Kim, Y. H. A1 - Stefaniak, A. B. A1 - Schwegler-Berry, D. A1 - Coleman, V. A. A1 - Jämting, Å. K. A1 - Herrmann, J. A1 - Arakawa, T. A1 - Burchett, W. W. A1 - Lambert, J. W. A1 - Stromberg, A. J. T1 - Size and shape distributions of primary crystallites in titania aggregates N2 - The primary crystallite size of titania powder relates to its properties in a number of applications. Transmission electron microscopy was used in this interlaboratory comparison (ILC) to measure primary crystallite size and shape distributions for a commercial aggregated titania powder. Data of four size descriptors and two shape descriptors were evaluated across nine laboratories. Data repeatability and reproducibility was evaluated by analysis of variance. One-third of the laboratory pairs had similar size descriptor data, but 83% of the pairs had similar aspect ratio data. Scale descriptor distributions were generally unimodal and were well-described by lognormal reference models. Shape descriptor distributions were multi-modal but data visualization plots demonstrated that the Weibull distribution was preferred to the normal distribution. For the equivalent circular diameter size descriptor, measurement uncertainties of the lognormal distribution scale and width parameters were 9.5% and 22%, respectively. For the aspect ratio shape descriptor, the measurement uncertainties of the Weibull distribution scale and width parameters were 7.0% and 26%, respectively. Both measurement uncertainty estimates and data visualizations should be used to analyze size and shape distributions of particles on the nanoscale. KW - Measurement uncertainty KW - Size distribution KW - Shape distribution KW - TEM KW - Titania PY - 2017 DO - https://doi.org/10.1016/j.apt.2017.03.027 SN - 0921-8831 VL - 28 IS - 7 SP - 1647 EP - 1659 PB - Elsevier B.V. AN - OPUS4-40478 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Barthélémy, H. A1 - Agnoletti, A. A1 - Bortot, P. A1 - Mair, Georg W. A1 - Zheng, J. T1 - Storage N2 - The whole conference focused on gaps in research concerning hydrogen and hydrogen safety. This presentation focus on storage aspects and shows the current gaps in research from the point of view of the authors. They have differences in background, from university via manufacturer and safety institute to hydrogen operating industry. The different purposes of storage are covered (onboard storage, stationary storage and transport of gases) as well as the different designs (steel to pure composite/plastic). T2 - "Research Priorities Workshop RPW 2018" (EC & US DOE) CY - Buxton, UK DA - 18.09.2018 KW - Strength degradation KW - Initial testing KW - Knowledge gaps PY - 2018 AN - OPUS4-46159 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Zheng, H. A1 - Ertel, Jens-Peter A1 - Kourmpetis, M. A1 - Kanfoud, J. A1 - Niederleithinger, Ernst A1 - Gan, T.-H. T1 - Integrity testing of cast in situ concrete piles based on an impulse response function method using sine‑sweep excitation by a shaker N2 - In this study, an Impulse Response Function analysis of pile response to sine-sweep excitation by a low cost, portable Shaker was used to identify defects in piles. In straightforward impact-echo methods, echoes from the pile toe and defects are visible in the time domain measurements. However, these echoes are not present in the time domain records of piles subjected to sine-sweep excitations, due to interactions between the input and output signals. For this reason, the impulse response function in the time domain has been calculated and is able to identify the echoes from pile impedance changes. The proposed methodology has been evaluated both numerically and experimentally. A one-dimensional pile-soil interaction system was developed, and a finite difference method used to calculate the pile response to sine-sweep excitation. The numerical simulations indicate that impulse response measurements with a synthesized logarithmic, sine-sweep excitation could be an effective tool for detecting defects in piles. The methodology was further tested with field trials on 6 cast in situ concrete test piles including 1 intact pile and 5 defective piles subjected to sine-sweep excitations by a shaker. In 5 of the 6 cases the echoes from the pile toe could be identified in the deconvoluted waveforms—the impulse Response functions. Damage detection is more difficult and dependent on the selection of the optimal regularization parameter. Further research and optimization of the deconvolution process is needed to evaluate the effectiveness compared to standard pile integrity testing methods. KW - Pile testing KW - Shaker KW - Deconvolution PY - 2019 DO - https://doi.org/10.1007/s10921-019-0595-4 SN - 0195-9298 SN - 1573-4862 VL - 38 IS - 2 SP - 55, 1 EP - 18 PB - Springer CY - Cham, Switzerland AN - OPUS4-48185 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Zheng, Y. A1 - Zhang, S. A1 - Ma, J. A1 - Sun, F. A1 - Osenberg, M. A1 - Hilger, A. A1 - Markötter, Henning A1 - Wilde, F. A1 - Manke, I. A1 - Hu, Z. A1 - Cui, G. T1 - Codependent failure mechanisms between cathode and anode in solid state lithium metal batteries: mediated by uneven ion flux N2 - An in-depth understanding of the degradation mechanisms is a prerequisite for developing the nextgeneration all solid-state lithium metal battery (ASSLMB) technology. Herein, synchrotron X-ray computed tomography (SXCT) together with other probing tools and simulation method were employed to rediscover the decaying mechanisms of LiNi0.8Co0.1Mn0.1O2 (NCM)|Li6PS5Cl (LPSCl)|Li ASSLMB. It reveals that the detachment and isolation of NCM particles cause the current focusing on the remaining active regions of cathode. The extent of Li stripping and the likelihood of Li+ plating into LPSCl facing the active NCM particles becomes higher. Besides, the homogeneity of Li stripping/plating is improved by homogenizing the electrochemical reactions at the cathode side by LiZr2(PO4)3 (LZP) coating. These results suggest a codependent failure mechanism between cathode and anode that is mediated by uneven Li ion flux. This work contributes to establish a holistic understanding of the degradation mechanisms in ASSLMBs and opens new opportunities for their further optimization and evelopment. KW - Current density distribution KW - Lithium ion flux KW - Solid-state lithium metal batteries KW - Codependent failure mechanism KW - Cathode deactivation PY - 2023 DO - https://doi.org/10.1016/j.scib.2023.03.021 SN - 2095-9273 VL - 68 IS - 8 SP - 813 EP - 825 PB - Elsevier B.V. AN - OPUS4-57309 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER -