Understanding dislocation plasticity of single crystalline Ta micropillars under dynamic loading
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36 MATERIALS SCIENCE↗
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Results for “mesoscale modeling”
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.
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Micro-beam bending of FCC bicrystals: A comparison between defect dynamics simulations and experiments
To understand the role of the grain boundary (GB) in plasticity at small scale, a concurrently coupled mesoscale plasticity model was developed to simulate micro-bending of bicrystalline micron-sized beams. By coupling dislocation dynamics (DD) with a finite element model (FEM), a novel defect dynamics model provides the means to investigate intricate interactions between dislocations and GBs under various loading conditions. Our simulations of micro-bending agree well with corresponding micro-bending experiments, and they show that mechanical response of bicrystals could have not only hardening but also softening depending on the characters of the GB. In addition, changing the location of the GB in the microbeams results in different mechanical responses; GBs located at the neutral plane show softening compared to single crystals, while inclined GBs located halfway along the length of the beam show little effect. In conclusion, simulation results could provide a clear picture on detailed dislocation-GB interactions, and quantitative resolved shear stress analysis supplemented by dislocation density distribution is used to analyze the mechanical response of bicrystalline samples.
36 MATERIALS SCIENCE↗
Impacts of the morphology of new neighborhoods on microclimate and building energy
In anticipation of emerging global urbanization and consequent increases in energy use and carbon dioxide emissions, better understanding and quantification of climate effects on energy use in cities are needed, requiring coordinated research into large-scale, regional, and microclimate impacts to and from the city structure. The methodology described here addresses this need by (1) demonstrating a process for creating and testing example morphologies for new neighborhoods for their impact on local and regional meteorology within a two-way-coupled four-domain nested mesoscale weather model (6 km horizontal resolution outer domain, 90 m horizontal innermost domain) and (2) allocating resulting building-level meteorological profiles to each building in a neighborhood for parallel computation of building-by-building energy use. Our Chicago Loop test case shows that the morphology of even a small new added development to a neighborhood affects not only its own microclimate, but also the microclimate of the original neighborhood to which the development was added, and that these changes in microclimate affect both neighborhoods’ building energy use. Furthermore, this method represents an important step toward quantifying and analyzing the relationships among climatic conditions, urban morphology, and energy use and using these relationships to inform energy-efficient urban development and planning.
32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
Mechanistic Analysis of Microstructural Attributes to Lithium Plating in Fast Charging
Metallic lithium deposition on graphite anodes is a critical degradation mode in lithium-ion batteries, which limits safety and fast charge capability. A conclusive strategy to mitigate lithium deposition under fast charging yet remains elusive. Herein, we examine the role of electrode microstructure in mitigating lithium plating behavior under various operating conditions, including fast charging. The multilength scale characteristics of the electrode microstructure lead to a complex interaction of transport and kinetic limitations that significantly governs the cell performance and the occurrence of Li plating. We demonstrate, based on a comprehensive mesoscale analysis, that the performance and degradation can be significantly modulated via systematic design improvements at the hierarchy of length scales. It is found that the improvement in kinetic and transport characteristics achievable at disparate scales can dramatically affect Li plating propensity.
25 ENERGY STORAGE↗
Subpolar North Atlantic Water Mass Transformation and Overturning in Eddying and Non‐Eddying Simulations
Buoyancy forcing in the subpolar North Atlantic Ocean (SPNA) is an important driver of the Atlantic Meridional Overturning Circulation (AMOC). To advance understanding of the mechanisms connecting the two processes and their relative importance in sub-basins within the SPNA, we apply the Water Mass Transformation Framework to a matched-pair of forced, ocean-sea ice simulations configured at eddying and non-eddying resolution. Within the first decade of simulation, the non-eddying simulation produces a weak AMOC, ~11 Sv at 26.5 ° N, while the AMOC in the eddying simulation is more realistic and is thus analyzed for comparison. Surface water mass transformation and boundary transport are calculated in both density and temperature–salinity coordinates in three separate deep water formation regions, the Iceland Basin, the Irminger Sea and Labrador Sea, during the first decade of both simulations. We identify strong surface freshening in the Irminger and Labrador seas in the non-eddying simulation during the AMOC decline. This freshening significantly reduces the density of the surface outcrops where surface water mass formation occurs, essentially removing this contribution to deep water formation. Concurrently, boundary transports in these two regions are warmer and saltier in the non-eddying simulation compared to the eddying simulation where the density of surface water mass formation is stable. The warming and salinification of boundary transports in the non-eddying simulation is interpreted as an obstacle to deep water formation. Labrador Sea surface water mass transformation is important, despite its small contribution to buoyancy overturning.
54 ENVIRONMENTAL SCIENCES↗
Effectiveness of street trees in reducing air temperature and outdoor heat exposure in Las Vegas
Urban greening and especially tree planting strategies are being widely planned and implemented to mitigate urban overheating and thermal stress in many urban areas. However, the effectiveness of these strategies depends on multiple factors, including urban morphology, environmental conditions, and tree characteristics. This study investigates the effects of street tree planting strategies on air temperature and outdoor heat exposure in Las Vegas by combining an urbanized mesoscale climate model coupled to a multi-layer street tree model (Weather Research and Forecasting-BEP-Tree; Δ x = 900 m) with a microscale pedestrian heat exposure model (Temperatures of Urban Facets for Pedestrian; Δ x = 1 m). A series of simulations are conducted for July and August 2022. Large city-wide increases of a drought tolerant tree species cool air temperature mainly during the nighttime (up to 1.5 °C), with daytime effects being limited due to leaves shedding sensible instead of latent heat as stomata close in response to high vapor pressure deficits. Increased evaporative cooling is achieved with a different tree species (double at night, and reaching 0.4 °C during the day), but water requirements increase threefold. Despite their relatively small effect on air temperature during the day, trees provide significant shade by intercepting solar radiation, reducing mean radiant temperature (up to 16 °C) and enhancing outdoor thermal comfort, a major benefit of street trees in hot arid climates. The nighttime cooling of trees and the daytime reduction of radiant loading show potential to reduce the heat-related health impacts. Our results highlight the need to evaluate the effects of street trees on a case-by-case basis.
54 ENVIRONMENTAL SCIENCES↗
Vacancy-mediated transport and segregation tendencies of solutes in fcc nickel under diffusional creep: A density functional theory study
The Nabarro-Herring (NH) diffusional creep theory postulates the vacancy-mediated transport of atoms under a stress gradient as the creep mechanism under low-stress and high-temperature conditions. In multicomponent alloys, we premise that this stress-assisted flow of vacancies to and from grain boundaries will produce elemental segregation. An observation of such segregation, validated with theoretical predictions, can provide the necessary experimental evidence for the occurrence of NH creep. Theoretical calculations of the segregation tendencies via analyzing the dominant solute diffusion mechanisms and the difference in diffusivities of the elements are therefore essential. To this end, this study applies density functional theory calculations of migration barriers and solute-vacancy binding energies as input to the self-consistent mean-field theory to assess the vacancy-mediated diffusion mechanisms, transport coefficients, and segregation tendencies of Co, Cr, Mo, Re, Ta, and W solutes in face-centered-cubic Ni. We find Co, Re, and W to be slow diffusers at high temperatures and Cr, Mo, and Ta to be fast diffusers. Further analysis shows that the slow diffusers tend to always enrich at vacancy sinks over a wide range of temperatures. In contrast, the fast diffusers show a transition from depletion to enrichment as the temperature lowers. Furthermore, our analysis of the segregation tendencies under tensile hydrostatic strains shows that slow diffusers are largely unaffected by the strain and favor enrichment. On the other hand, the fast diffusers exhibit high sensitivity to strain and their segregation tendency can transition from depletion to enrichment at a given temperature. Finally, the transport coefficients calculated in this work are expected to serve as input to mesoscale microstructure models to provide a more rigorous assessment of solute segregation under NH creep conditions.
36 MATERIALS SCIENCE↗
Dislocation loop evolution in Kr-irradiated ThO 2
Here, the early stage of microstructural evolution of ThO 2 , under krypton irradiation at 600, 800, and 1000°C, was investigated using in situ transmission electron microscopy (TEM). Dislocation loops grew faster, whereas their number density decreased with increasing irradiation temperature. Loop density was found to decrease with ion dose. Interstitial dislocation loops, including Frank loops with Burgers vector of $\textit{a}/3\langle111\rangle$ and perfect loops with Burgers vector of $\textit{a}/2\langle110\rangle$, were determined by traditional TEM and atomic resolution–scanning TEM techniques. Atomistic and mesoscale level modeling are performed to interpret experimental observations. The migration energy barriers of defects in ThO 2 were calculated using density-functional theory. The energetics of different dislocation loop types were studied using molecular dynamics simulations. Loop density and diameter were analyzed using a kinetic rate theory model that considers stoichiometric loop evolution. This analysis reveals that loop growth is governed by the mobility of cation interstitials, whereas loop nucleation is determined by the mobility of anion defects. Lastly, a rate theory model was used to extract the diffusion coefficients of thorium interstitials, oxygen interstitials, and vacancies.
11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
Resolved Gravity Waves in the Extratropical Stratosphere: Effect of Horizontal Resolution Increase from O (10) to O (1) km
Global ECMWF IFS simulations with horizontal grid spacings of 1, 4, and 9 km are used to assess gravity wave forcing (GWF) in the extratropical stratosphere. Results with important implications for GWF parameterizations at high and intermediate resolutions are presented. A doubling in the zonal-mean resolved GWF is observed when the horizontal resolution is increased from 9 to 1 km. Small-scale gravity waves with horizontal wavelengths < 100 km dominate this increase. Over most regions, excluding the polar night jet in the Antarctic spring, the total (resolved + parameterized) GWF at 9 km (4 km) is underestimated by up to 30% (15%). This implies that the parameterization of GWF is still required at 9 and 4 km horizontal resolutions. Despite the small land area in the Southern Hemisphere (SH), the resolved orographic and nonorographic GWF contribute equally to the total GWF in the SH at 1 km resolution. This is not reflected in the partitioning of the parameterized GWF, which has a significantly larger nonorographic contribution at 9 km. As a result, a zonal-mean momentum budget analysis reveals that the total GWF contributes one-third of SH springtime polar vortex deceleration at 1 km, whereas the contribution is as much as 50% at 9 km. In conclusion, this suggests that a rebalancing of the parameterized nonorographic and orographic GWF is required.
54 ENVIRONMENTAL SCIENCES↗
Evaluating the 3D PBL scheme for wind energy applications in the complex terrain of Altamont Pass, CA
In this study, the 3D PBL scheme, developed and tested during previous WETO projects, was used to simulate daily speedup flows in the Altamont Pass Wind Resource Area of California. These flows were observed as part of the WFIP2 companion experiment HilFlowS, which examined potential power output from taller turbines in the Altamont region. The regularity of the observed speedup events during the summer months, combined with the importance of terrain-induced wind acceleration, makes them a useful case study for evaluating mesoscale forecast models, which often underperform in regions of complex terrain. Compared to a traditional one-dimensional PBL scheme, the 3D PBL scheme shows evidence of improved wind speed predictions, including an ability to capture atypical wind speed profiles and reduce model overestimates of wind speed across the turbine rotor region. Such improvements will be necessary for wind farm siting and power forecasting, especially as taller turbines are deployed in complex terrain.
17 WIND ENERGY↗
NSUF Report EBSD analyses on metallic fuel samples: Tips and improvements in sample preparation
EBSD (Electron Backscatter Diffraction) is an analytic technique used to evaluate the microstructure of a specimen. It can be used to evaluate interesting crystallographic data ranging from grains size to grain orientation, from grain boundaries to stresses. Moreover, in the field of nuclear materials EBSD can aid in estimating properties important for reactor performance, such as dislocation and residual strain [1]. EBSD patterns are generated by focusing a stationary electron gun on the specimen and detecting the backscatter electrons that satisfy Bragg conditions, and thus are diffracted by the crystal planes forming the so called Kikuchi bands. These bands correspond to each of the lattice diffracting crystal planes and are detected on a phosphor screen via a low-light CCD camera [2]. The patterns are generated within a small interaction volume located at a depth of less than 50-100 nm. Because of this, the data quality is extremely sensitive to the integrity of the crystallographic lattice order at the surface of the sample and thus to sample preparation and to oxidation [3]. While conventional sample preparation methods are widely used in materials science, they often do not lead to quality electron backscatter patterns needed for the characterization of nuclear materials [4]. This has been related by many authors to the challenges associated with handling radiological specimens, their rapid oxidation, and artifacts in such samples (e.g. high number of defects, precipitates and/or porosities) [4-8]. EBSD, however, can be an invaluable technique to evaluate microstructural evolution during fabrication and after irradiation at the required mesoscale for model and simulation. It also provides important information on grain structure necessary to understand irradiation effect, such as grain subdivision. Thus, it is of paramount importance to further the application of this technique to nuclear materials and especially irradiated fuels.
11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
Lower length scale model for palladium attack of silicon carbide in TRISO fuel
TRistructural ISOtropic (TRISO) particle fuels rely on silicon carbide (SiC) as the primary barrier for metallic fission product (FP) release. Palladium (Pd) generated by fission degrades the SiC layer, resulting in the formation of lamellar layers of palladium silicides (PdxSi) and carbon (C) perpendicular to the direction of attack. The Pd attack has been hypothesized to be responsible for failure of the SiC layer and enhance FP release. To better understand and quantify Pd attack of SiC in TRISO particles, a multiscale, mechanistic model of Pd transport is being developed by the NEAMS program. Previous work provided an initial hypothesis for modeling lamellar microstructure formation in SiC due to Pd attack using a phase-field model. The work described in this report builds on the previous model by using molecular dynamics (MD) simulations to parameterize the phase-field model kinetics, and build a reduced order model in BISON using the improved mesoscale Pd penetration model.
11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
An Automated Framework for High Fidelity Modeling of Hypersonic Flows over Mesoscale Roughness Features
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Stroud, Hannah Rose [Sandia National Laboratories ↗
An Adaptive-Mesh-Refinement Based Computational Tool for Simulating Catalysis at Mesoscale
In this work, we present a computational tool for mesoscale applications using open-source exascale- computing compatible adaptive-mesh-refinement (AMR) library, AMReX [2]. AMReX is software library that enables development of application solvers with block-structured Cartesian AMR. Our tool has capabilities to include realistic geometry representation, chemical species transport, reactions and thermodynamics that are critical for capturing mesoscale physics. A significant achievement is the ability of our solver to automatically import electron microscopy data in the form of a stereolithography (STL) or pixelated file format (mrc, tiff) without undergoing the tedious task of unstructured mesh generation. This feature allows for rapid simulation of catalyst particles with complex morphologies using an immersed-boundary formulation. The use of AMR allows for higher resolutions at catalyst surface interfaces, which in turn provides an accurate description of surface reactions and transport. Our solver uses a hybrid distributed and shared memory parallelism (OpenMP/GPU-based) with which strong scaling up to 10,000 processors for realistic catalyst particle simulations have been demonstrated.
BIOMASS FUELS,MATHEMATICS AND COMPUTING↗
Convective Updraft and Downdraft Characteristics of Continental Mesoscale Convective Systems in the Model Gray Zone
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54 ENVIRONMENTAL SCIENCES↗
An Automated Framework for High Fidelity Modeling of Hypersonic Flows Over Mesoscale Roughness Features
This paper summarizes an automated framework for generating high fidelity fluid data and provides example cases of four generalized and simplified (cosine-based) roughness geometries.
Stroud, Hannah Rose [Sandia National Laboratories ↗
Reinforcement learning based hybrid bond-order coarse-grained interatomic potentials for exploring mesoscale aggregation in liquid–liquid mixtures
Exploring mesoscopic physical phenomena has always been a challenge for brute-force all-atom molecular dynamics simulations. Although recent advances in computing hardware have improved the accessible length scales, reaching mesoscopic timescales is still a significant bottleneck. Coarse-graining of all-atom models allows robust investigation of mesoscale physics with a reduced spatial and temporal resolution but preserves desired structural features of molecules, unlike continuum-based methods. Here, we present a hybrid bond-order coarse-grained forcefield (HyCG) for modeling mesoscale aggregation phenomena in liquid–liquid mixtures. The intuitive hybrid functional form of the potential offers interpretability to our model, unlike many machine learning based interatomic potentials. We parameterize the potential with the continuous action Monte Carlo Tree Search (cMCTS) algorithm, a reinforcement learning (RL) based global optimizing scheme, using training data from all-atom simulations. The resulting RL-HyCG correctly describes mesoscale critical fluctuations in binary liquid–liquid extraction systems. cMCTS, the RL algorithm, accurately captures the mean behavior of various geometrical properties of the molecule of interest, which were excluded from the training set. The developed potential model along with the RL-based training workflow could be applied to explore a variety of other mesoscale physical phenomena that are typically inaccessible to all-atom molecular dynamics simulations.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Evaluating Mesoscale Convective Systems Over the US in Conventional and Multiscale Modeling Framework Configurations of E3SMv1
Organized mesoscale convective systems (MCSs) contribute a significant amount of precipitation in the Central and Eastern US during spring and summer, which impacts the availability of freshwater and flooding events. However, current global Earth system models cannot capture MCSs well and misrepresent the statistics of precipitation in the region. In this study, we investigate the representation of MCSs in three configurations of the Energy Exascale Earth System Model (E3SMv1) by tracking individual storms based on outgoing longwave radiation using a new application of TempestExtremes. Our results indicate that conventional parameterizations of convection, implemented in both low (LR; ~150 km) and high (HR; ~25 km) resolution configurations, fail to capture almost all MCS-like events, in-part because they underestimate high-level cloud ice associated with deep convection. On the other hand, the multiscale modeling framework (MMF; cloud-resolving models embedded in each grid-column of ~150 km resolution E3SMv1) configuration represents MCSs and their annual cycle better. Nevertheless, relative to observations, the E3SMv1-MMF spatial distribution of MCSs and associated precipitation is shifted eastward, and the diurnal timing is lagged. A comparison between the large-scale environment in E3SMv1-MMF and ERA5 reanalysis suggests that the biases during the summer in E3SMv1-MMF are associated with biases in low-level humidity and meridional moisture transport within the low-level jet. The fact that conventional parameterizations of convection, even with high-resolution, cannot capture MCSs over the US suggests that methods with explicit representation of kilometer-scale convective organization, such as the MMF, may be necessary for improving the simulation of these convective systems.
54 ENVIRONMENTAL SCIENCES↗