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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.
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.
The development of all-solid-state lithium metal batteries (ASSLMBs) has pushed beyond the energy density limit of conventional liquid systems. However, stress concentration remains a critical yet poorly understood cause of degradation in ASSLMBs, particularly in widely used polycrystalline (PC) Ni-rich cathode systems. Herein, we design cavity-contained PC LiNi0.9Co0.05Mn0.05O2 (NCM) cathode particles to resolve the stress concentration problem in particle-electrode-battery multiscale by bottom-up stress management. Synchrotron X-ray tomography and multiscale finite element simulations disclose the cathode reaction heterogeneity initiates stress concentration and particle-electrode-battery multiscale mechanical-electrochemical degradation. Compared to cavity-free and multi-cavity NCM, central-cavity NCM suppressed cracking within the particles through shortened ionic transport distances and a built-in stress-relief space, enhanced (de)lithiation depth and uniformity at the cathode, reduced porosity and fracture in the electrolyte, and inhibited lithium dendrite formation at the anode, suggesting significantly improved stress uniformity in particle-electrode-battery levels. Consequently, ASSLMBs using the central-cavity NCM delivers a superior cycling stability (86.4% after 200 cycles and 81.5% after 400 cycles), outperforming both the traditional cavity-free NCM (51.6% after 200 cycles) and highly anticipated single crystal NCM (44.2% after 400 cycles). This work links particle-electrode-battery multiscale mechanical-electrochemical behavior, providing valuable insights for designing ASSLMBs with long lifespan from a holistic perspective.
Storage
(2018)
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).
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.
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.
