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At least 865 records · Page 48

A fourth-order phase-field fracture model: Formulation and numerical solution using a continuous/discontinuous Galerkin method

Modeling crack initiation and propagation in brittle materials is of great importance to be able to predict sudden loss of load-carrying capacity and prevent catastrophic failure under severe dynamic loading conditions. Second-order phase-field fracture models have gained wide adoption given their ability to capture the formation of complex fracture patterns, e.g. via crack merging and branching, and their suitability for implementation within the context of the conventional finite element method. Higher-order phase-field models have also been proposed to increase the regularity of the exact solution and thus increase the spatial convergence rate of its numerical approximation. However, they require special numerical techniques to enforce the necessary continuity of the phase field solution. In this paper, we derive a fourth-order phase-field model of fracture in two independent ways; namely, from Hamilton’s principle and from a higher-order micromechanics-based approach. The latter approach is novel, and provides a physical interpretation of the higher-order terms in the model. In addition, we propose a continuous/discontinuous Galerkin (C/DG) method for use in computing the approximate phase-field solution. This method employs Lagrange polynomial shape functions to guarantee -continuity of the solution at inter-element boundaries, and enforces the required regularity with the aid of additional variational and interior penalty terms in the weak form. Finally, the phase-field equation is coupled with the momentum balance equation to model dynamic fracture problems in hyper-elastic materials. Two benchmark problems are presented to compare the numerical behavior of the C/DG method with mixed finite element methods.

42 ENGINEERING↗

Inference of phase field fracture models

The phase field approach to modeling fracture uses a diffuse damage field to represent cracks. This representation mollifies singularities that arise in computations with sharp interface models and some of the resultant difficulties in the mathematical and numerical treatment of fracture. Phase field fracture models have proven effective at representing crack propagation, branching, and merging. Specific formulations, beginning with brittle fracture, have also been shown to converge to classical solutions. Extensions to cover the range of material failure, including ductile and cohesive fracture, lead to an array of possible models. There exists a large body of literature focusing on this class of models and on the impact of model form on the predicted crack evolution. However, there have not been systematic studies into how optimal models may be chosen. Here, we take a first step in this direction by developing formal methods for identification of the best parsimonious model of phase field fracture given full-field data on the damage and deformation fields. We consider some of the main models that have been used for the degradation of elastic response due to damage and its propagation. Our approach builds upon Variational System Identification (VSI), a weak form variant of the Sparse Identification of Nonlinear Dynamics (SINDy). Furthermore, in this first communication we focus on synthetically generated data but we also consider central issues associated with the use of experimental full-field data, such as data sparsity and noise.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

α-U and ω-UZr 2 in neutron irradiated U-10Zr annular metallic fuel

Here, to develop metallic fuel with ultra-high burnup of 30%-40%, an annular U-10Zr fuel with 55% smear density was fabricated through a casting route and irradiated at the Advanced Test Reactor at Idaho National Laboratory. The annular fuel design also serves as a demonstration of the feasibility to replace sodium bond with a helium bond to benefit the geological disposal of irradiated fuel, cut the cost of fuel fabrication, and boost the overall metallic fuel economy. This paper reports the results from transmission electron microscopy (TEM) based post-irradiation examination of this fuel type irradiated to a burnup of 3.3% fissions per initial heave metal atoms for initial screening purpose. After irradiation, the initial U-10Zr separated into an a-U annular region and an UZr 2+x center region with nanoscale spinodal decomposed microstructure. Because of the provided large amount of coherent interface areas, the fission gas atoms and vacancies generated in UZr 2+x phase are possibly pinned at the interface areas, leading to 20 times smaller fission gas bubbles than those in the neighboring a-U. The large bubbles in a-U become connected and merged into large pores that provide fast release paths for fission gas which prevents further fuel swelling. The fuel center still has open space to accommodate further fuel swelling from solid fission products at higher burnup. Other neutron irradiation induced phase and microstructure change are also characterized and compared with traditional solid fuel designs.

36 MATERIALS SCIENCE↗

A machine learning pipeline for membrane segmentation of cryo-electron tomograms

We describe how to use several machine learning techniques organized in a learning pipeline to segment and identify cell membrane structures from cryo electron tomograms. These tomograms are difficult to analyze with traditional segmentation tools. The learning pipeline in our approach starts from supervised learning via a special convolutional neural network trained with simulated data. It continues with semi-supervised reinforcement learning and/or a region merging technique that tries to piece together disconnected components belonging to the same membrane structure. A parametric or non-parametric fitting procedure is then used to enhance the segmentation results and quantify uncertainties in the fitting. Domain knowledge is used in generating the training data for the neural network and in guiding the fitting procedure through the use of appropriately chosen priors and constraints. We demonstrate that the approach proposed here works well for extracting membrane surfaces in two real tomogram datasets.

97 MATHEMATICS AND COMPUTING↗

An automated procedure built on MTEX for reconstructing deformation twin hierarchies from electron backscattered diffraction datasets of heavily twinned microstructures

Here we present a set of algorithms built on the MTEX and MATLAB graph toolboxes for automatic reconstruction of deformation twin hierarchies from Electron Backscatter Diffraction (EBSD) datasets with a focus on developing methods for heavily twinned microstructures (twin fractions >0.5). The algorithms address key issues arising at large strains, mainly: missing twin relationships, grouping of heavily deformed grain fragments into families of similar orientation originating from a single initial grain, identification of parent fragments for large twin volume fractions, and classification of families having twin relationships with multiple families. To facilitate the development of these algorithms, large-grained ultra-high purity α-Ti deformed in compression along two directions is investigated. Graphs are utilized to handle non-local geometric merging and to represent relationships throughout the reconstruction process. When determining if a grain fragment is from the undeformed microstructure, the combined metrics of the fragment's orientation volume fraction in the initial texture and the directed graph centrality measure of out-closeness (the number of nodes reached in a graph from a given node) are essential. To address automation in reconstructing the sequence of twinning and relating fragments originating from a single grain in the initial microstructure, the twin family tree is formulated as a minimum spanning tree emanating from the initial grain family. A scheme constructing the distances associated with twin relationship comprising the spanning tree is developed, and a novel quasi-directional Prim spanning tree algorithm is used to determine the twin family tree. The procedure is demonstrated to significantly improve the level of automation in reconstructing twin hierarchies in heavily twinned microstructure compared to other methodologies in literature. The procedure can readily be applied to analyses of twinning in metals, as well as provide an approach for routinely extracting twin statistics at larger deformation levels than previously possible. Significantly, the procedure is demonstrated to be capable of identifying third generation twinning in α-Ti microstructures.

36 MATERIALS SCIENCE↗

The influence of chemical short-range order on the nanoindentation properties of high-entropy alloys prepared via laser powder bed fusion

Chemical short-range order (CSRO) plays an instrumental role in determining the mechanical properties of high-entropy alloys (HEAs). Current methods for controlling CSRO mainly focus on cast HEAs, which can not solve the problem of grain coarsening caused by homogenization treatments. Laser Powder Bed Fusion (LPBF), which has extremely high cooling rates, can suppress compositional segregation, refine grain structures, and achieve low CSRO. This offers a promising avenue for quantitatively controlling CSRO without the need for homogenization treatments. In this study, we investigate the CSRO of HEAs fabricated via LPBF and elucidate their influence on nanoindentation behavior. The results show that, at the low cooling rate, the average size of CSRO is 0.66 nm and they occupy 2.8% of the cross-sectional area, while at high cooling rate, the corresponding values are 0.92 nm and 9.9%, respectively, both of which are significantly smaller than those of cast HEAs. Furthermore, by analyzing samples with different CSROs, we observe that the hardness increases and then decreases with the increase of CSRO, primarily due to the preferential formation of dislocations in regions enriched with Cr-Mn-Ni. With the improvement of CSRO, both the size and quantity of Cr-Mn-Ni rich region gradually increased; subsequently, as multiple Cr-Mn-Ni rich regions tend to merge into one during the CSRO improvement, the size of the Cr-Mn-Ni rich region continued to increase while the quantity gradually decreased; when the size of the Cr-Mn-Ni rich region is moderate and widely dispersed, the dislocation density is higher with much more uniform distributions, which favorably improves nanoindentation hardness.

36 MATERIALS SCIENCE↗

Study of growth twins produced through heat treatment of fine-grained magnesium

This study investigated the microstructural features of magnesium after the fine-grained magnesium sample was heat treated at 400 °C for 2 h. Both fine-grained and heat-treated magnesium samples were observed using the electron backscatter diffraction technique in scanning electron microscopy. The results show that the grains were substantially coarsened, the local strain and the local misorientation was significantly reduced, and a large number of twins were observed in the heat-treated magnesium sample. The misorientation angle analysis determined that the twins were oriented about 86.3° away from the orientation of their corresponding matrices, and the twins were the variants of $\{1 0 \bar{1} 2\}$ tensile twins. The relative orientation analysis also identified that the fast growth directions of the twins were closely along the $<2 \bar{1} \bar{1} 0>$ or $<1 0 \bar{1} 0>$ directions in the basal plane. The twins can merge or impinge onto each other. Most boundaries between the twins have the misorientation angle of about 7.4°.

36 MATERIALS SCIENCE↗

X-ray escape peaks in gamma-ray spectrum acquired by perovskite detector

The X-ray escape peaks are clearly visible in the high-resolution gamma spectra acquired by CsPbBr 3 , credit to the rapidly improving energy resolution of perovskite gamma detectors. But it also raises concerns. If this peak remains as significant as it is, perovskite gamma detectors would have very limited use in complex gamma spectrometry applications. This paper discusses the origin of the escape peaks in CsPbBr 3 detectors, benchmarked against Ge and CZT detectors. The Pb escape peak consists of four escape peaks that are merged together, while the Cs and Br escape peaks are hidden inside the photopeak of 137 Cs (662 keV). These combined effects either create a noticeable gamma peak observed to the left of the 662 keV photopeak when acquired using a high-resolution CsPbBr 3 detector or raise the left slope of the photopeak. We also explore potential methods to mitigate these peaks, such as applying anti-coincidence method. The height of the escape peaks diminishes as the detector volume increases but will not go away entirely. The relationship between the observed Pb escape peak and the detector's dimensions is demonstrated through Monte Carlo simulation.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Nuclear modification factor of light neutral-meson spectra up to high transverse momentum in p–Pb collisions at s NN = 8.16 TeV

Neutral pion (π 0 ) and η meson production cross sections were measured up to unprecedentedly high transverse momenta (p T ) in p–Pb collisions at √ s NN = 8.16 TeV. The mesons were reconstructed via their two-photon decay channel in the rapidity interval –1.3 < y < 0.3 in the ranges of 0.4 < p T < 200 GeV/c and 1.0 < p T < 50 GeV/c, respectively. The respective nuclear modification factor (R pPb ) is presented for p T up to of 200 and 30 GeV/c, where the former was achieved by extending the π 0 measurement in pp collisions at √s = 8 TeV using the merged cluster technique. The values of R pPb are below unity for p T < 10 GeV/c, while they are consistent with unity for p T > 10 GeV/c, leaving essentially no room for final state energy loss. The new data provide strong constraints for nuclear parton distribution and fragmentation functions over a broad kinematic range and are compared to model predictions as well as previous results at √ s NN = 5.02 TeV.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Search for new particles in an extended Higgs sector with four b quarks in the final state at $\sqrt{s}$ = $\mathrm{13 TeV}$

A search for a massive resonance X decaying to a pair of spin-0 bosons φ that themselves decay to pairs of bottom quarks, is presented. The analysis is restricted to the mass ranges m φ from 25 to 100 GeV and m x from 1 to 3 TeV. For these mass ranges, the decay products of each φ boson are expected to merge into a single large-radius jet. Jet substructure and flavor identification techniques are used to identify these jets. The search is based on CERN LHC proton-proton collision data at $\sqrt{s}$ = 13 TeV, collected with the CMS detector in 2016–2018, corresponding to an integrated luminosity of 138 fb -1 Model-specific limits, where the two new particles arise from an extended Higgs sector, are set on the product of the production cross section and branching fraction for X → φφ → ($b\bar{b}$)($b\bar{b}$) as a function of the resonances' masses, where both the X → φφ → and φ → $b\bar{b}$ branching fractions are assumed to be 100%. These limits are the first of their kind on this process, ranging between 30 and 1fb at 95% confidence level for the considered mass ranges.

2HDM↗

Search for the decay of the Higgs boson to a $Z$ boson and a light pseudoscalar particle decaying to two photons

A search for the decay of the Higgs boson to a Z boson and a light, pseudoscalar particle, a, decaying respectively to two leptons and to two photons is reported. The search uses the full LHC Run 2 proton–proton collision data at $\sqrt{s}$ = 13 TeV, corresponding to 139 fb –1 collected by the ATLAS detector. This is one of the first searches for this specific decay mode of the Higgs boson, and it probes unexplored parameter space in models with axion-like particles (ALPs) and extended scalar sectors. The mass of the $a$ particle is assumed to be in the range 0.1–33 GeV. The data are analysed in two categories: a merged category where the photons from the $a$ decay are reconstructed in the ATLAS calorimeter as a single cluster, and a resolved category in which two separate photons are detected. The main background processes are from Standard Model Z boson production in association with photons or jets. The data are in agreement with the background predictions, and upper limits on the branching ratio of the Higgs boson decay to $Za$ times the branching ratio $a → γγ$ are derived at the 95% confidence level and they range from 0.08% to 2% depending on the mass of the $a$ particle. The results are also interpreted in the context of ALP models.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Study of WH production through vector boson scattering and extraction of the relative sign of the W and Z couplings to the Higgs boson in proton-proton collisions at $\sqrt{s} = 13$ TeV

A search for the production of a W boson and a Higgs boson through vector boson scattering (VBS) is presented, using CMS data from proton-proton collisions at $\sqrt{s} = 13$ TeV collected from 2016 to 2018. The integrated luminosity of the data sample is 138 fb −1 . Selected events must be consistent with the presence of two jets originating from VBS, the leptonic decay of the W boson to an electron or muon, possibly also through an intermediate τ lepton, and a Higgs boson decaying into a pair of b quarks, reconstructed as either a single merged jet or two resolved jets. A measurement of the process as predicted by the standard model (SM) is performed alongside a study of beyond-the-SM (BSM) scenarios. The SM analysis sets an observed (expected) 95% co­fidence level upper limit of 14.3 (9.9) on the ratio of the measured VBS WH cross section to that expected by the SM. The BSM analysis, conducted within the so-called 𝜅 framework, excludes all scenarios with 𝜆 WZ < 0 that are consistent with current measurements, where 𝜆 WZ = 𝜅 W ∕𝜅 Z and 𝜅 W and 𝜅 Z are the HWW and HZZ coupling mod­fiers, respectively. The significance of the exclusion is beyond 5 standard deviations, and it is consistent with the SM expectation of 𝜆 WZ = 1.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

An experimental and modeling study on autoignition of 2-phenylethanol and its blends with n-heptane

2-Phenylethanol (2-PE) is an aromatic alcohol with high research octane number, high octane sensitivity, and a potential to be produced using biomass. Considering that 2-PE can be used as a fuel additive for boosting the anti-knocking quality of gasoline in spark-ignition engines and as the low reactivity fuel or fuel component in dual-fuel reactivity controlled compression ignition (RCCI) engines, it is of fundamental and practical interest to understand the autoignition chemistry of 2-PE, especially at low-to-intermediate temperatures (<1000 K). Based upon the experimental ignition delay time (IDT) results of neat 2-PE obtained from our previous rapid compression machine (RCM) investigation and the literature shock tube study, a detailed chemical kinetic model of 2-PE is developed herein, covering low-to-high temperature regimes. Besides, RCM experiments using binary fuel blends of 2-PE and n-heptane (nC7) are conducted in this work to investigate the nC7/2-PE blending effects, as they represent a dual-fuel system for RCCI operations. Furthermore, the newly developed 2-PE model is merged with a well-validated nC7 kinetic model to generate the current nC7/2-PE binary blend model. Overall, the consolidated model reasonably predicts the experimental IDT data of neat 2-PE and nC7/2-PE blends, as well as captures the experimental effects of pressure, equivalence ratio, and blending ratio on autoignition. Finally, model-based chemical kinetic analyses are carried out to understand and identify the controlling chemistry accounting for the observed blending effects in RCM experiments. In conclusion, the analyses reveal that nC7 enhances 2-PE autoignition via providing extra $\dot{O}$H radicals to the shared radical pool, while the diminished nC7 promoting effect on 2-PE autoignition with increasing temperature is due to the negative temperature coefficient characteristics of nC7.

2-phenlyethanol↗

DNS of ignition and flame stabilization in a simplified gas turbine premixer

With the increasing need for fuel flexibility, mitigation of auto-ignition (AI) inside gas turbine (GT) premixers becomes crucial. They must be designed to yield a sufficiently homogeneous fuel-air mixture to achieve low emissions while at the same time avoiding the occurrence of AI and subsequent flame stabilization. This challenge requires a detailed understanding of turbulent mixing and chemistry interactions. In the present work, a direct numerical simulation (DNS) of an array of jets in crossflow (JICF), representative of an industrial GT premixer, is reported to shed light on these complex phenomena. It is found that AI kernels form in the aft part of the premixer and coalesce into a flame front that then propagates upstream, mainly through the boundary layer, and successively engulfs the jets. This, therefore, suggests a significant role of the jet array pattern on the flame stabilization. It is noted that AI kernels continue to form independently during the whole time of the simulation. To clarify the contribution of AI and diffusion in the ignition kernels and the main flame, chemical explosive mode analysis (CEMA) is employed jointly with a kernel tracking algorithm. It is found that during the initial formation of the flame, many ignition kernels form in mixtures with low scalar dissipation rate and large contribution from AI mode. As they quickly grow, they merge into a single flame front that becomes increasingly more diffusion-assisted over time, balancing the AI mode. Turbulence is shown to have a significant enhancing effect in lean premixed flames, but further analysis is required to fully characterize it. These findings are relevant for the industrial premixer studied, and also for novel micromix concepts that may be used in the next generation of GT combustion systems.

ADVANCED PROPULSION SYSTEMS↗

In-situ observation of single-phase compositionally-complex oxide formation during high-pressure and high-temperature synthesis

Compositionally-complex oxides (CCOs) with equal or non-equal atomic ratios of multi-principal cations are single-phase solid solutions and possess unique structural characteristics and correlated possibilities for tailorable and exceptional functionalities. However, breakdown of single-phase structure and phase separation impair widespread adoption of CCOs under in-service environments. Here, in-situ phase transformation during high-pressure and high-temperature synthesis of an exemplary CCO (CeZrHf) 0.852 (YbY) 0.148 O 2-δ is for the first time clarified by using synchrotron X-ray energy dispersive diffraction. During synthesizing at ~4.5 GPa inside a large-volume press, ZrO 2 and HfO 2 gradually initiate lattice diffusion as monoclinic (022) and (220) peaks collapse and merge completely at 973 K; CeO 2 starts diffusing as the dramatic intensity change of cubic (220) peak above 1073 K, causing a metastable phase formation; single-phase solid solution ultimately forms at 1673 K. Importantly, the results revealed provide in-depth understanding of phase transformation dynamics and insights for novel design paradigm of CCOs.

36 MATERIALS SCIENCE↗

A mesoscopic link-transmission-model able to track individual vehicles

Macroscopic traffic flow is a common choice for large-scale traffic simulations. These models do not provide individual-specific metrics as outputs. However, this treatment is necessary in agent-based-models, as in, for example, assigning routes based on personal characteristics. Here, in this paper, we propose an extension of the link-transmission-model, an efficient and yet accurate discretization of the Lighthill-Whitham-Richards (LWR) model, which allow vehicles to be tracked individually while keeping the main features of the underlying model. The extension comprises modifying the link and node models to ensure that the flow between links is always at discrete levels. Therefore, every unit of flow is associated with one individual vehicle moving from its current to its next link. An upper bound of the discretization error is provided. We show that the proposed model resembles its continuous counterpart on lane drop, merge, and diverge cases. In addition, we apply the model into three different networks to validate its applicability in large networks. Finally, we also confirm the parameter transferability between continuous and discrete models and that both can well reproduce field data.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

2.0 - MOOSE: Enabling massively parallel multiphysics simulation

The last 2 years have been a period of unprecedented growth for the MOOSE community and the software itself. The number of monthly visitors to the website has grown from just over 3,000 to now averaging 5,000. In addition, over 1,800 pull requests have been merged since the beginning of 2020, and the new discussions forum has averaged 600 unique visitors per month. The previous publication has been cited over 200 times since it was published 2 years ago. This paper serves as an update on some of the key additions and changes to the code and ecosystem over the last 2 years, as well as recognizing contributions from the community.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

3.0 - MOOSE: Enabling massively parallel multiphysics simulations

The development of MOOSE has kept accelerating since the last release, with over 2,100 pull requests merged over the last 30 months that involved nearly fifty contributors across close to a dozen institutions internationally. The growth in MOOSE's capabilities and downstream applications is reflected in the growth of the community. User support provided on the GitHub discussions forum has steadily increased to nearly 50 daily interactions. New simulation projects, notably to model advanced nuclear reactor and fusion devices, are driving a significant expansion of the capabilities. This paper reports on these developments, with several major released features, new physics modules, and key improvements to the user experience and simulation workflow.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗