Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “multiscale structure”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 397 records · Page 22

Recent Advances on Computational Modeling of Supported Single-Atom and Cluster Catalysts: Characterization, Catalyst–Support Interaction, and Active Site Heterogeneity

To satisfy the need for catalyst materials with high activity, selectivity, and stability for energy conversion, material design and discovery guided by theoretical insights are a necessity. In the past decades, the rise in theoretical investigations into the properties of catalyst materials, reaction mechanisms, and catalyst design principles has shed light on the catalysis field. Quantitative structure–activity relationships have been developed through incorporating spectroscopic simulations, electronic structure calculations, and reaction mechanistic studies. Here, in this review, we report the state-of-the-art computational approaches to catalyst materials characterization for supported single-atom and cluster catalysts utilizing spectroscopic simulations, i.e., XANES simulation, and material properties investigation via electronic-structure calculations. Furthermore, approaches regarding reaction mechanisms, focusing on active site heterogeneity, are also discussed.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Grain2mesh: A Python and cubit mesh generator from unprocessed mesoscale images

Predicting bulk behavior from microscale features constitutes a key objective in multiscale modeling research, often involving numerical models composed of finite elements that capture the diversity of constituent phases, shapes, and orientations within the material. The Grain2mesh toolbox allows the user to input unprocessed mesoscopic images for automatic segmentation, pre-processing, quality control, and numerical mesh generation. The numerical mesh generation incorporates Cubit routines to generate robust multi-phase mesh structure for use in computational mechanics solvers. The python classes developed contain detailed documentation and examples to support standard usage and case-specific alternative options.

58 GEOSCIENCES↗

Extraction of Furfural and Furfural/5-Hydroxymethylfurfural from Mixed Lignocellulosic Biomass-Derived Feedstocks

We present a combined in silico and experimental study on the extraction of furfural and 5-hydroxymethylfurfural (HMF) in aqueous–organic biphasic systems. We predict the liquid–liquid equilibria and furfural/HMF partition coefficients of over 2200 water-organic biphasic systems using the multiscale COSMO-RS model and measure experimentally single-component (furfural) and mixture (furfural and HMF) partition coefficients at room and dehydration reaction-relevant temperatures in 28 solvents. We find the experimental data to be within a factor of 2 from the COSMO-RS predictions. Even though furfural and HMF have chemical similarity, the slight differences in molecular structure render the separation of furfural easier by the supply of more solvents of higher partition coefficient for extraction. We leverage this molecular difference and experimentally demonstrate that with an additional extraction step, using dichloromethane or toluene, we can selectively extract furfural from furfural-HMF mixtures, which can coexist in lignocellulosic biomass dehydration products, despite their partition coefficients being generally correlated. We complement solvent selection criteria for biphasic lignocellulosic biomass processes with a simple mass balance extraction model for determining volume ratios in multistage extraction. Lastly, the molecular nature of the preferential furfural extraction is rationalized using COSMO-RS σ-profile analysis.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Comparison of the Distribution of the In Situ Ring Current Density Based on Magnetic Field Observations From THEMIS, MMS and Cluster

Abstract We review and extend previous work on the ring current density distribution by applying the curlometer technique to multi‐spacecraft magnetic field data on different spatial scales, directly comparing the results of three space missions: Time History of Events and Macroscale Interactions during Substorms (THEMIS), The Magnetospheric Multiscale (MMS) and Cluster, that have so far accrued decades of data on a range of spatial separation scales. We suggest that the statistical results of Cluster data over two decades can illustrate well the overall form of the ring current (in the ring plane), but can underestimate the current density, while THEMIS (partially) and MMS are able to observe the detailed structure of the ring current and indeed show different behavior on some (smaller) spatial scales. These results suggest that, in addition to the local time and radial form, reported previously, the morphology of the ring current may also depend on magnetic latitude, as influenced by the tilt angle between the inner and outer magnetic fields.

Tan, X. [School of Space and Earth Sciences Beihan↗

Machine Learning for Joint Quality Control

The use of lightweight material combinations has been highly demanded in manufacturing automotive structures. However, making robust dissimilar material joints of such lightweight materials is still challenging. A significant barrier to achieving high-quality and repeatable joint performance is a deficient understanding of the relationship between the welding process, joint attributes, and joint performance. In this context, welding factors refer to material, equipment, environment, and process parameters, while joint features comprise specific microstructural attributes of the weld such as nugget size, heat affected zone (HAZ) topology, intermetallic layer thickness, and sheet thickness reduction. Joint performance is quantified in terms of strength (e.g., tensile shear, coach peel, cross-tension), weld size, and hardness, among other factors. While there have been many attempts to establish this process-structure-property relationship by developing a model derived from the associated physics and first principles, the complexity of the joining processes compounded by the complex interactions with different materials in an automotive assembly line environment, has hindered the usefulness of such attempts. The complexity is further exacerbated using different stacking materials, especially comprising dissimilar material combinations. In practice, the common approach has been the laborious process of creating welds, characterizing them, and then physically testing them through experimentation. With the emergence of artificial intelligence (AI) methods, an alternative pathway to eliciting the desired process-structure-property relationship at an accelerated pace is to use a data-driven approach by employing machine-learning (ML) techniques. This approach is benefitted by the availability of large streams of data, generated through years of research and testing by original equipment manufacturers, in the form of material, process, environmental, equipment, microstructural, and bulk-scale performance information from multimodal, multiscale sensors making measurements from laboratory-scale to production-scale processes. During Phase I efforts, which ended in fiscal year (FY) 2021, the Oak Ridge National Laboratory and Pacific Northwest National Laboratory (ORNL/PNNL) team demonstrated the effectiveness of different ML/AI frameworks in modeling complex relationships between resistance spot welding (RSW) process parameters, weld attributes, and joint properties using a subset of data from General Motors (GM). In FY 2022, the project team further refined and expanded their respective ML models to analyze additional welds with new weld stack-ups and materials to enhance the ML model predictive capability. ORNL extended its unified deep neural networks (DNN) ML training and prediction framework with new data streams of process parameters, and PNNL extended its model describing RSW process parameters’ associations with weld attributes. In FY 2023, the project team completed the development of the AI/ML architecture for analyzing aluminum/steel joints manufactured by GM via RSW and transitioned into the inline welding quality monitoring task for steel/steel RSW joints provided by GM.

36 MATERIALS SCIENCE↗

Elucidating and Mitigating High-Voltage Degradation Cascades in Cobalt-Free LiNiO 2 Lithium-Ion Battery Cathodes

LiNiO 2 (LNO) is a promising cathode material for next-generation Li-ion batteries due to its exceptionally high capacity and cobalt-free composition that enables more sustainable and ethical large-scale manufacturing. However, its poor cycle life at high operating voltages over 4.1 V impedes its practical use, thus motivating efforts to elucidate and mitigate LiNiO 2 degradation mechanisms at high states of charge. Here, a multiscale exploration of high-voltage degradation cascades associated with oxygen stacking chemistry in cobalt-free LiNiO 2 , is presented. In this work, lattice oxygen loss is found to play a critical role in the local O3–O1 stacking transition at high states of charge, which subsequently leads to Ni-ion migration and irreversible stacking faults during cycling. This undesirable atomic-scale structural evolution accelerates microscale electrochemical creep, cracking, and even bending of layers, ultimately resulting in macroscopic mechanical degradation of LNO particles. By employing a graphene-based hermetic surface coating, oxygen loss is attenuated in LNO at high states of charge, which suppresses the initiation of the degradation cascade and thus substantially improves the high-voltage capacity retention of LNO. Overall, this study provides mechanistic insight into the high-voltage degradation of LNO, which will inform ongoing efforts to employ cobalt-free cathodes in Li-ion battery technology.

25 ENERGY STORAGE↗

Multiscale modeling of shear banding in metallic glasses (Final report)

Metallic glasses (MGs) possess remarkably high strength but suffer from minimal tensile ductility due to the formation of catastrophic shear bands. The goal of this research project is to develop an understanding of the microstructures and deformation mechanisms that control shear banding in MGs, which will enable the development of MGs with enhanced plasticity. Two scientific objectives have been pursued. (1) Understand the underlying mechanisms of shear banding phenomena in presence of nanoscale heterogeneities in MGs. (2) Understand the evolution of MG heterogenous structure upon thermomechanical stimuli for plasticity enhancement through controlling and distributing multiple shear bands.

36 MATERIALS SCIENCE↗

Fast multiscale contrast independent preconditioners for linear elastic topology optimization problems

The goal of this work is to present a fast and viable approach for the numerical solution of the high-contrast state problems arising in topology optimization. The optimization process is iterative, and the gradients are obtained by an adjoint analysis, which requires the numerical solution of large high-contrast linear elastic problems with features spanning several length scales. The size of the discretized problems forces the utilization of iterative linear solvers with solution time dependent on the quality of the preconditioner. The lack of clear separation between the scales, as well as the high-contrast, imposes severe challenges on the standard preconditioning techniques. Thus, here we propose new methods for the high-contrast elasticity equation with performance independent of the high-contrast and the multi-scale structure of the elasticity problem. The solvers are based on two-levels domain decomposition techniques with a carefully constructed coarse level to deal with the high-contrast and multi-scale nature of the problem. The construction utilizes spectral equivalence between scalar diffusion and each displacement block of the elasticity problems and, in contrast to previous solutions proposed in the literature, is able to select the appropriate dimension of the coarse space automatically. The new methods inherit the advantages of domain decomposition techniques, such as easy parallelization and scalability. Finally, the presented numerical experiments demonstrate the excellent performance of the proposed methods.

97 MATHEMATICS AND COMPUTING↗

Multiscale Electrochemomechanics Interaction and Degradation Analytics of Sn Electrodes for Sodium-Ion Batteries

Sodium-ion batteries have emerged as a strong contender among the beyond lithium-ion chemistries due to elemental abundance and the low cost of sodium. Tin (Sn) is a promising alloying electrode with high capacity, redox reversibility, and earth abundance. Tin electrodes, however, undergo a series of intermediate reactions exhibiting multiple voltage plateaus upon sodiation/desodiation. Phase transformations related to incomplete sodiation in tin during cycling, in the presence of a frail solid electrolyte interphase layer, can quickly weaken the structural stability. The structural dynamics and reactivity of the electrode/electrolyte interface, being further dependent on the size and morphology of the active material particle in the presence of different electrolytes, dictate the electrode degradation and survivability during cycling. Here, we paint a comprehensive picture of the underpinnings of the electrochemical and mechanics coupling and electrode/electrolyte interfacial interactions in alloying Sn electrodes. We elicit the fundamental role of electrode/electrolyte complexations in the Sn electrode structure-property-performance relationship based on multimodal analytics, including electrochemical, microscopy, and tomography analyses.

25 ENERGY STORAGE↗

Documentation, assessment, and improvements of fission gas modeling capabilities in BISON

Fission gas behavior critically affects nuclear fuel performance, influencing thermal conductivity, microstructure, swelling, and fuel-cladding interactions. The Simple Integrated Fission Gas Release and Swelling (Sifgrs) model, implemented within the BISON fuel performance code, provides advanced capabilities for modeling these phenomena. This manuscript reviews and assesses Sifgrs’ modular structure and submodels describing intragranular, intergranular, and release mechanisms. The modular implementation enables rapid improvements as our understanding advances and new fuel forms emerge. After an overview of capabilities, we present a comprehensive validation suite, comparing predictions to experimental data from tests under normal and transient conditions, including reproduction of the Vitanza curve. Results demonstrate Sifgrs’ accuracy, robustness, and applicability. Current limitations and ongoing efforts are discussed, including mechanistic, multiscale modeling, uncertainty quantification, and validation within the Nuclear Energy Advanced Modeling and Simulation (NEAMS) program, supporting the safe and efficient use of nuclear fuels.

BISON↗

Parallel transport dynamics for mixed quantum states with applications to time-dependent density functional theory

Direct simulation of the von Neumann dynamics for a general (pure or mixed) quantum state can often be expensive. One prominent example is the real-time time-dependent density functional theory (rt-TDDFT), a widely used framework for the first principle description of many-electron dynamics in chemical and materials systems. Practical rt-TDDFT calculations often avoid the direct simulation of the von Neumann equation, and solve instead a set of Schrödinger equations, of which the dynamics is equivalent to that of the von Neumann equation. However, the time step size employed by the Schrödinger dynamics is often much smaller. Here, in order to improve the time step size and the overall efficiency of the simulation, we generalize a recent work of the parallel transport (PT) dynamics for simulating pure states [An, Lin, Multiscale Model. Simul. 18, 612, 2020] to general quantum states. The PT dynamics provides the optimal gauge choice, and can employ a time step size comparable to that of the von Neumann dynamics. Going beyond the linear and near adiabatic regime in previous studies, we find that the error of the PT dynamics can be bounded by certain commutators between Hamiltonians, density matrices, and their derived quantities. Such a commutator structure is not present in the Schrödinger dynamics. We demonstrate that the parallel transport-implicit midpoint (PT-IM) method is a suitable method for simulating the PT dynamics, especially when the spectral radius of the Hamiltonian is large. The commutator structure of the error bound, and numerical results for model rt-TDDFT calculations in both linear and nonlinear regimes, confirm the advantage of the PT dynamics.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Physics-based Multiscale Additively Manufactured Superalloy Design for Optimized High Cycle Fatigue Life (Final Report)

The objectives of this project are to: (i) Gain fundamental understandings towards the microscopic damage mechanisms, as impacted by pertinent materials properties (e.g. stacking fault energy (SFE) and microstructure (e.g., grain size), leading to high-cycle fatigue (HCF) damage to AM Ni-based superalloy parts; (ii) Provide scientific insight into the effect of testing frequency on damage mechanisms and fatigue life of AM Ni-based superalloy parts under HCF regime, thereby establishing an appropriate correlation between accelerated testing and materials’ true service life; (iii) Devise an accurate, experimentally validated multiscale model across atomic, micro- and meso-scales, to predict the cyclic stress-strain responses and fatigue damage accumulation for AM Ni-based superalloys under various loading frequencies.

36 MATERIALS SCIENCE↗

Multiscale dynamic experiments on fiber-reinforced composites with damage assessment using high-speed synchrotron X-ray phase-contrast imaging

We report fiber-reinforced composites (FRCs) have been widely used as protection materials to replace heavier metals. However, predictive capabilities for the impact-induced failure of FRCs have not been well-developed. In this work, we introduced an integrated technique to visualize the dynamic failure of FRCs, with the modified Kolsky bar loading and the high-speed synchrotron X-ray phase-contrast imaging (PCI). We summarize our experimental studies across the FRCs’ structural levels by using this integrated technique, including single-fiber tensile experiments, fiber/matrix debonding experiments, and single-edge notched bending experiments on composite laminates. It is revealed that the high-speed synchrotron X-ray PCI technique possesses sufficient spatial resolution to identify the failure behavior of a single fiber in the 10-μm scale level, as well as temporal resolution to identify the time sequence of internal dynamic damage evolution. The technique can penetrate through the opaque composite sample and provide real-time visualization of small-scale damaging mechanisms such as the embedded fiber’s sliding in the matrix and the fiber’s transverse debonding with the matrix. At an expanding scale, the technique can identify the crack initiation and track the cracking behavior inside a single ply or between different plies of a composite laminate. High-speed visualization inside the material by this integrated technique provides critical deformation and failure information to develop physical understanding of the damage inside composites under impact.

47 OTHER INSTRUMENTATION↗

Develop a new integrated macro→micro←nano (MMN) multiscale modeling framework to optimize high strength aluminum alloys and processes for vehicle light-weighting​

Bending tests provide a means to study plane strain fracture performance of 6000 series aluminum alloys. Metrics from bending tests have been correlated with self-pierce riveting (SPR) performance of a high strength AA6111 automotive aluminum alloy in previous works. Using the ORNL HPC resources, this project developed an innovative macro→micro←nano (MMN) multiscale microstructure-based finite element (FE) code to further understanding of the relationship between microstructure and fracture properties of high-strength 6000-series alloys. This work started with microstructural characterization in both mesoscale and nanoscale and bending performance characterization of AA6111 HS2-T6 alloy at Ford, the MMN framework was applied to this alloy to simulate 3-point VDA bending. From the results of the macro-modeling of 3-point VDA bending, the critical region of fracture was identified, and the region geometry was used to construct the micro-model. The fracture criterion of micron-scale precipitates and aluminum matrix which contains submicron and nano particles (AL-SMP-NP) in the micro-model was calibrated and validated by comparing simulated and measured bending results. With the AL-SMP-NP fracture strain obtained, the fracture strain of Al-matrix containing nano particles (ALNP) will similarly be determined by a submicron scale-model using an edge-constrained FE modeling approach developed by Hu et al. With the ALNP fracture strain obtained, the fracture strain of Al-matrix containing no particles will similarly be determined by a nano scale-model using an edge-constrained FE modeling approach. After the MMN framework is built and fracture criterion calibrated, nano-model FE simulations with virtual microstructures was performed to obtain a reduced order model (ROM) of the fracture criterion of the ALNP as a function of volume fraction, size, and distribution of the nanoparticle. This nano→submicron→micro modeling part allows exploration of the influence of different material nanostructures from different process conditions on the bending properties within the multiscale bending simulation framework and the ROM of material bendability as a function of nanoparticle size and shape was established. This obtained reduced order model (ROM) could help guide the design and selection of materials to improve existing SPR process models that could replace trial-and-error rivet/die selection and help to design new rivet/die combinations capable of robustly joining new higher strength 6000 5 series alloys in automotive body structures. This would enable lightweighting of Ford vehicles leading to greater fuel efficiency and reduce manufacturing time and energy.

36 MATERIALS SCIENCE↗

Subseasonal Tropical Convection Characteristics in the Energy Exascale Earth System Model Version 2

Accurate simulation of subseasonal tropical moist convection remains a key challenge for Earth system models. The difficulties stem from the reliance of cumulus cloud processes on model parameterizations and the need to represent the multiscale nature of interactions among clouds, radiation, moisture, circulation, and surface energy fluxes. Equatorial convection drives circulation anomalies that can affect weather patterns and extremes globally, motivating efforts to better understand and simulate these tropical disturbances. Here, a detailed review of subseasonal tropical convective behavior as simulated in the Energy Exascale Earth System Model version 2 (E3SMv2) is presented, with comparison to its predecessor version 1 (E3SMv1) and reference data sets. Model structural changes to the deep convective trigger function and surface fluxes, along with parametric tuning of the cloud and microphysics schemes, together result in an improved depiction of organized tropical convection across scales. In particular, E3SMv2 exhibits a more realistic Madden‐Julian oscillation (MJO) and low‐frequency Kelvin waves—owing to a sharper time mean equatorial meridional moisture gradient and improved convection‐circulation coupling —as well as a better depiction of MJO Northern Hemisphere teleconnections. Despite these improvements, subseasonal precipitation variance continues to be strongly underestimated in E3SMv2. Use of a cloud plume model also reveals that the coupling between daily averaged tropical precipitation and lower tropospheric instability in E3SM is inconsistent with observations, a bias that could potentially impact the simulation of intraseasonal disturbances.

54 ENVIRONMENTAL SCIENCES↗

Variational nonlinear WKB in the Eulerian frame

Nonlinear WKB is a multiscale technique for studying locally plane-wave solutions of nonlinear partial differential equations (PDEs). Its application comprises two steps: (1) replacement of the original PDE with an extended system separating the large scales from the small and (2) reduction of the extended system to its slow manifold. In the context of variational fluid theories with particle relabeling symmetry, nonlinear WKB in the mean Eulerian frame is known to possess a variational structure. This much has been demonstrated using, for instance, the theoretical apparatus known as the generalized Lagrangian mean. On the other hand, the variational structure of nonlinear WKB in the conventional Eulerian frame remains mysterious. By exhibiting a variational principle for the extended equations from step (1) above, here we demonstrate that nonlinear WKB in the Eulerian frame is in fact variational. Remarkably, the variational principle for the extended system admits loops of relabeling transformations as a symmetry group. Noether’s theorem therefore implies that the extended Eulerian equations possess a family of circulation invariants parameterized by S 1 . As an illustrative example, we use our results to systematically deduce a variational model of high-frequency acoustic waves interacting with a larger-scale compressible isothermal flow.

97 MATHEMATICS AND COMPUTING↗

Quantitative and interpretable order parameters for phase transitions from persistent homology

Here, we apply modern methods in computational topology to the task of discovering and characterizing phase transitions. As illustrations, we apply our method to four two-dimensional lattice spin models: the Ising, square ice, XY, and fully frustrated XY models. In particular, we use persistent homology, which computes the births and deaths of individual topological features as a coarse-graining scale or sublevel threshold is increased, to summarize multiscale and high-point correlations in a spin configuration. We employ vector representations of this information called persistence images to formulate and perform the statistical task of distinguishing phases. For the models we consider, a simple logistic regression on these images is sufficient to identify the phase transition. Interpretable order parameters are then read from the weights of the regression. This method suffices to identify magnetization, frustration, and vortex-antivortex structure as relevant features for phase transitions in our models. We also define “persistence” critical exponents and study how they are related to those critical exponents usually considered.

36 MATERIALS SCIENCE↗

Relation Between the Defect Interactions and the Serration Dynamics in a Zr-Based Bulk Metallic Glass

For this study, the effects of thermal annealing and compressive strain rate on the complexity of the serration behavior in a Zr-based bulk metallic glass (BMG) was investigated. Here, as-cast and thermally-annealed (300 °C, 1 week) Zr 52.5 Cu 17.9 Ni 14.6 Al 10 Ti 5 BMG underwent room-temperature compression tests in the unconstrained condition at strain rates of 2 × 10 -5 s -1 and 2 × 10 -4 s -1 . The complexity of the serrated flow was determined, using the refined composite multiscale entropy technique. Nanoindentation testing and X-ray diffraction characterization were performed to assess the changes in the microstructure and mechanical properties of the BMG that occurred during annealing. The results indicated that the BMG did not crystallize during annealing in the prescribed heating condition. Nanoindentation tests revealed that annealing led to a significant increase in the depth-dependent nanoindentation hardness and Young’s modulus, which were attributed to the structural relaxation in the glass. Furthermore, both annealing and an increased strain rate resulted in a marked enhancement in the complexity of the serrated flow during compression. It was concluded that the increase in the sample entropy with increasing strain rate is related to an increase in the number of defect interactions during the serrated flow.

36 MATERIALS SCIENCE↗