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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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At least 343 records · Page 19
All sourcesNASA NTRSDOE OSTI
NASA NTRS2020

Stochastic Simulation of Mudcrack Damage Formation in an Environmental Barrier Coating

The FEAMAC/CARES program, which integrates finite element analysis (FEA) with the MAC/GMC (Micromechanics Analysis Code with Generalized Method of Cells) and the CARES/Life (Ceramics Analysis and Reliability Evaluation of Structures / Life Prediction) programs, was used to simulate the formation of mudcracks during the cooling of a multilayered environmental barrier coating (EBC) deposited on a silicon carbide substrate. FEAMAC/CARES combines the MAC/GMC multiscale micromechanics analysis capability (primarily developed for composite materials) with the CARES/Life probabilistic multiaxial failure criteria (developed for brittle ceramic materials) and Abaqus (Dassault Systèmes) FEA. In this report, elastic modulus reduction of randomly damaged finite elements was used to represent discrete cracking events. The use of many small-sized low-aspect-ratio elements enabled the formation of crack boundaries, leading to development of mudcrack-patterned damage. Finite element models of a disk-shaped three-dimensional specimen and a twodimensional model of a through-the-thickness cross section subjected to progressive cooling from 1,300 °C to an ambient temperature of 23 °C were made. Mudcrack damage in the coating resulted from the buildup of residual tensile stresses between the individual material constituents because of thermal expansion mismatches between coating layers and the substrate. A two-parameter Weibull distribution characterized the coating layer stochastic strength response and allowed the effect of the Weibull modulus on the formation of damage and crack segmentation lengths to be studied. The spontaneous initiation of cracking and crack coalescence resulted in progressively smaller mudcrack cells as cooling progressed, consistent with a fractal-behaved fracture pattern. Other failure modes such as delamination, and possibly spallation, could also be reproduced. The physical basis assumed and the heuristic approach employed, which involves a simple stochastic cellular automaton methodology to approximate the crack growth process, are described. The results ultimately show that a selforganizing mudcrack formation can derive from a Weibull distribution that is used to describe the stochastic strength response of the bulk brittle ceramic material layers of an EBC.

Nemeth, Noel N.↗
NASA NTRS2019

Four Years of Airborne Measurements of Wildfire Emissions in California, with a Focus on the Evolution of Emissions During the Soberanes Megafire

Biomass burning is an important source of trace gases and particles which can influence air quality on local, regional, and global scales. With wildfire events increasing due to changes in land use, increasing population, and climate change, characterizing wildfire emissions and their evolution is vital. In this work we report in situ airborne measurements of carbon dioxide (CO2), methane (CH4), water vapor (H2O), ozone (O3), and formaldehyde (HCHO) from nine wildfire events in California between 2013 and 2016, which were sampled as part of the Alpha Jet Atmospheric eXperiment (AJAX) based at NASA Ames Research Center. One of those fires, the Soberanes Megafire, began on 22 July 2016 and burned for three months. During that time, five flights were executed to sample emissions near and downwind of the Soberanes wildfire. In situ data are used to determine enhancement ratios (ERs), or excess mixing ratio relative to CO2, as well as assess O3 production from the fire. Changes in the emissions as a function of fire evolution are explored. Air quality impacts downwind of the fire are addressed using ground-based monitoring site data, satellite smoke products, and the Community Multiscale Air Quality (CMAQ) photochemical grid model.

Iraci, Laura T.↗
DOE OSTI2023

Effect of a micro-scale dislocation pileup on the atomic-scale multi-variant phase transformation and twinning

In this paper, we perform concurrent atomistic–continuum (CAC) simulations to assess the contribution of the internal stress induced by the microscale dislocation pileup at an atomically structured interface to the atomic-scale phase transformations (PTs), reverse PTs, and twinning. The main novelty of this work is to unify the atomistic description of the interface and the coarse-grained (CG) description of the lagging dislocations away from the interface within one single framework. Our major findings are: (a) the interface dynamically responds to a pileup by forming steps/ledges, the height of which is proportional to the number of dislocations arriving at the interface; (b) the pileup-induced internal stress concentration profile follows neither the classical Eshelby model nor the super-dislocation model alone, but a combination of them; (c) when the pre-sheared sample is compressed, a direct square-to-hexagonal PT occurs ahead of the pileup tip and eventually grows into a wedge shape. The two variants of the hexagonal phases form a twin with respect to each other; (d) upon a further increase of the loading, part of the newly formed hexagonal phase transforms back to the square phase. The square product phase resulting from this reverse PT forms a twin with respect to the initial square phase. All phase boundaries (PBs) and twin boundaries (TBs) are stationary and correspond to zero thermodynamic Eshelby driving forces; and (e) the microscale dislocation pileup-induced internal shear stress and the structural change at the atomic-scale interface reduces the stress required for initiating a PT by a factor of 5.5, comparing with that in the sample containing no dislocations. This work is the first characterization of the behavior of PTs/twinning resulting from the reaction between a microscale dislocation slip and an atomically structured interface. In conclusion, the gained knowledge will advance our understanding of how the multi-phase material behaves in many complex physical processes, such as the synthesis of multi-phase high-entropy alloys or superhard ceramics under high-pressure torsion, deep mantle earthquakes in geophysics, and so on, which all involve dislocation slip, PTs, twinning, and their interactions across from the atomistic to the microscale and beyond.

36 MATERIALS SCIENCE↗
DOE OSTI2025

AK112: Full Waveform Inversion Tomography of Alaska Improves Waveform Fits While Imaging Crustal, Mantle, and Slab Structure

We report a full waveform inversion tomography model of Alaska and the surrounding regions, inferring radially anisotropic shear and isotropic compressional wavespeeds by fitting complete waveforms from 120 regional earthquakes. Our multiscale approach inverted time–frequency phase misfits (maximum period of 100 s), starting with a minimum period of 40 s and ending at 20 s in 7 stages and 112 total iterations. The model (AK112) was evaluated by computing the misfits for 36 independent validation events. We find that misfit reductions were large and equal (∼55%) for both the inversion and validation data sets, providing confidence in the model. AK112 also provides much better waveform fits compared to other reported models for the region, including an isotropic version of itself, highlighting the importance of anisotropy. The model resolves known crustal, upper mantle, and slab structure to depths of 100 km with new detail: sedimentary basins in the Alaskan Shelf, Cook Inlet, and Colville basins, among others; discontinuous lithospheric structure across major terrane boundaries; and subducting slab geometry and back‐arc volcanic sources. In addition to tectonic interpretations, the model enables full waveform simulations for long‐period earthquake ground motions and source characterization (e.g., moment tensor and finite‐fault inversion).

Rodgers, Arthur [Lawrence Livermore National Labor↗
NASA NTRS2016

Stochastic-Strength-Based Damage Simulation of Ceramic Matrix Composite Laminates

The Finite Element Analysis-Micromechanics Analysis Code/Ceramics Analysis and Reliability Evaluation of Structures (FEAMAC/CARES) program was used to characterize and predict the progressive damage response of silicon-carbide-fiber-reinforced reaction-bonded silicon nitride matrix (SiC/RBSN) composite laminate tensile specimens. Studied were unidirectional laminates [0] (sub 8), [10] (sub 8), [45] (sub 8), and [90] (sub 8); cross-ply laminates [0 (sub 2) divided by 90 (sub 2),]s; angled-ply laminates [plus 45 (sub 2) divided by -45 (sub 2), ]s; doubled-edge-notched [0] (sub 8), laminates; and central-hole laminates. Results correlated well with the experimental data. This work was performed as a validation and benchmarking exercise of the FEAMAC/CARES program. FEAMAC/CARES simulates stochastic-based discrete-event progressive damage of ceramic matrix composite and polymer matrix composite material structures. It couples three software programs: (1) the Micromechanics Analysis Code with Generalized Method of Cells (MAC/GMC), (2) the Ceramics Analysis and Reliability Evaluation of Structures Life Prediction Program (CARES/Life), and (3) the Abaqus finite element analysis program. MAC/GMC contributes multiscale modeling capabilities and micromechanics relations to determine stresses and deformations at the microscale of the composite material repeating-unit-cell (RUC). CARES/Life contributes statistical multiaxial failure criteria that can be applied to the individual brittle-material constituents of the RUC, and Abaqus is used to model the overall composite structure. For each FEAMAC/CARES simulation trial, the stochastic nature of brittle material strength results in random, discrete damage events that incrementally progress until ultimate structural failure.

composite structures↗
DOE OSTI2023

Offshore wind energy forecasting sensitivity to sea surface temperature input in the Mid-Atlantic

Abstract. As offshore wind farm development expands, accurate wind resource forecasting over the ocean is needed. One important yet relatively unexplored aspect of offshore wind resource assessment is the role of sea surface temperature (SST). Models are generally forced with reanalysis data sets, which employ daily SST products. Compared with observations, significant variations in SSTs that occur on finer timescales are often not captured. Consequently, shorter-lived events such as sea breezes and low-level jets (among others), which are influenced by SSTs, may not be correctly represented in model results. The use of hourly SST products may improve the forecasting of these events. In this study, we examine the sensitivity of model output from the Weather Research and Forecasting model (WRF) 4.2.1 to different SST products. We first evaluate three different data sets: the Multiscale Ultrahigh Resolution (MUR25) SST analysis, a daily, 0.25∘ × 0.25∘ resolution product; the Operational Sea Surface Temperature and Ice Analysis (OSTIA), a daily, 0.054∘ × 0.054∘ resolution product; and SSTs from the Geostationary Operational Environmental Satellite 16 (GOES-16), an hourly, 0.02∘ × 0.02∘ resolution product. GOES-16 is not processed at the same level as OSTIA and MUR25; therefore, the product requires gap-filling using an interpolation method to create a complete map with no missing data points. OSTIA and GOES-16 SSTs validate markedly better against buoy observations than MUR25, so these two products are selected for use with model simulations, while MUR25 is at this point removed from consideration. We run the model for June and July of 2020 and find that for this time period, in the Mid-Atlantic, although OSTIA SSTs overall validate better against in situ observations taken via a buoy array in the area, the two products result in comparable hub-height (140 m) wind characterization performance on monthly timescales. Additionally, during hours-long flagged events (< 30 h each) that show statistically significant wind speed deviations between the two simulations, both simulations once again demonstrate similar validation performance (differences in bias, earth mover's distance, correlation, and root mean square error on the order of 10−1 or less), with GOES-16 winds validating nominally better than OSTIA winds. With a more refined GOES-16 product, which has been not only gap-filled but also assimilated with in situ SST measurements in the region, it is likely that hub-height winds characterized by GOES-16-informed simulations would definitively validate better than those informed by OSTIA SSTs.

17 WIND ENERGY↗
NASA NTRS2016

In-Flight Calibration Methods for Temperature-Dependent Offsets in the MMS Fluxgate Magnetometers

During the first dayside season of the Magnetospheric Multiscale (MMS) mission, the in-flight calibration process for the Fluxgate magnetometers (FGM) implemented an algorithm that selected a constant offset (zero-level) for each sensor on each orbit. This method was generally able to reduce the amplitude of residual spin tone to less than 0.2 nT within the region of interest. However, there are times when the offsets do show significant short-term variations. These variations are most prominent in the nighttime season (phase 1X), when eclipses are accompanied by offset changes as large as 1 nT. Eclipses are followed by a recovery period as long as 12 hours where the offsets continue to change as temperatures stabilize. Understanding and compensating for these changes will become critical during Phase 2 of the mission in 2017, when the nightside will become the focus of MMS science. Although there is no direct correlation between offset and temperature, the offsets are seen for the period of any given week to be well-characterized as function of instrument temperature. Using this property, a new calibration method has been developed that has proven effective in compensating for temperature-dependent offsets during phase 1X of the MMS mission and also promises to further refine calibration quality during the dayside season.

Magnetic field reconnection↗
NASA NTRS2017

In-Flight Calibration of the MMS Fluxgate Magnetometers

We present an overview of the approach to in-flight calibration, which is a coordinated effort between the University of California Los Angeles (UCLA), Space Research Institute, Graz, Austria (IWF) and the NASA Goddard Space Flight Center (GSFC). We present details of the calibration effort at GSFC. During the first dayside season of the Magnetospheric Multiscale (MMS) mission, the in-flight calibration process for the Fluxgate magnetometers (FGM) implemented an algorithm that selected a constant offset (zero-level) for each sensor on each orbit. This method was generally able to reduce the amplitude of residual spin tone to less than 0.2 nT within the region of interest. However, there are times when the offsets do show significant short-term variations. These variations are most prominent in the nighttime season (phase 1X), when eclipses are accompanied by offset changes as large as 1 nT. Eclipses are followed by a recovery period as long as 12 hours where the offsets continue to change as temperatures stabilize. Understanding and compensating for these changes will become critical during Phase 2 of the mission in 2017, when the nightside will become the focus of MMS science. Although there is no direct correlation between offset and temperature, the offsets are seen for the period of any given week to be well-characterized as function of instrument temperature. Using this property, a new calibration method has been developed that has proven effective in compensating for temperature-dependent offsets during phase 1X of the MMS mission and also promises to further refine calibration quality during the dayside season.

Magnetic field reconnection↗
DOE OSTI2026

From Cell to System: Accelerated hpc Simulations of BESS Aging under Frequency Regulation and Arbitrage use cases

Lithium-ion battery energy storage systems (BESS) packs have emerged as a leading solution for grid-scale energy storage, enhancing resiliency and balancing load fluctuations. Yet, experimental characterization of large-format LIB packs-particularly to assess performance and degradation over hundreds of cycles - demands substantial hardware investment and multi-year testing campaigns. In this work, we couple a hierarchical, physics-based modeling framework agnostic to electrode chemistries with high-performance computing to accelerate systems level evaluation by upto two orders of magnitude. Building on the open-source liionpack platform, we implement cell, module, and pack-scale electrochemical models enriched with mechanistic aging mechanisms and deploy them on an HPC cluster to simulate 150−200kWh systems over 500 - 1,000 cycles with in days. We subject these virtual B ESS to both constant-current cycling and realistic grid service profiles spanning frequency regulation, ramp-rate support, and energy arbitrage-and quantify the resulting degradation patterns. Our results reveal that localized cell aging can induce substantial nonuniformity at module and pack levels, with service-specific cycling protocols driving distinct aging modes. This rapid, multiscale modeling approach provides a powerful design-space exploration tool for optimizing electrical architecture, control strategies, and operational schedules to prolong pack lifetime and lower total cost of ownership.

Ayalasomayajula, Surya [ORNL] (ORCID:0009000860788↗
NASA NTRS2001

The Use of CASES-97 Observations to Assess and Parameterize the Impact of Land-Surface Heterogeneity on Area-Average Surface Heat Fluxes for Large-Scale Coupled Atmosphere-Hydrology Models

To understand the effects of land-surface heterogeneity and the interactions between the land-surface and the planetary boundary layer at different scales, we develop a multiscale data set. This data set, based on the Cooperative Atmosphere-Surface Exchange Study (CASES97) observations, includes atmospheric, surface, and sub-surface observations obtained from a dense observation network covering a large region on the order of 100 km. We use this data set to drive three land-surface models (LSMs) to generate multi-scale (with three resolutions of 1, 5, and 10 kilometers) gridded surface heat flux maps for the CASES area. Upon validating these flux maps with measurements from surface station and aircraft, we utilize them to investigate several approaches for estimating the area-integrated surface heat flux for the CASES97 domain of 71x74 square kilometers, which is crucial for land surface model development/validation and area water and energy budget studies. This research is aimed at understanding the relative contribution of random turbulence versus organized mesoscale circulations to the area-integrated surface flux at the scale of 100 kilometers, and identifying the most important effective parameters for characterizing the subgrid-scale variability for large-scale atmosphere-hydrology models.

Chen, Fei↗
DOE OSTI2023

Computed Tomography Scanning and Geophysical Measurements of Appalachian Basin Core from the Jones and Laughlin #1 Well, Beaver County, PA

The computed tomography (CT) facilities and the Multi-Sensor Core Logger (MSCL) at the National Energy Technology Laboratory (NETL) in Morgantown, West Virginia, were used to characterize Appalachian Basin core from Beaver County, Pennsylvania. The primary impetus of this work is a collaboration between the U.S. Department of Energy (DOE) and the Pennsylvania Geological Survey to characterize and make publicly available core information from the Onondaga-Huntersville formations of the Appalachian Basin. This stratigraphic well and the core data produced in this report will aid in understanding the structural complexities of the Onondaga-Huntersville formations. The resultant datasets are presented in this report and can be accessed from NETL's Energy Data eXchange (EDX) online system using the following link: https://edx.netl.doe.gov/dataset/jonesandlaughlin1well. All equipment and techniques used were non-destructive, enabling future examinations and analyses to be performed on these cores. Fractures, discontinuities, and millimeter-scale features were readily detectable with imaging performed with the NETL medical CT scanner over the entire core. Qualitative analysis of the medical CT images, coupled with X-ray fluorescence (XRF), and magnetic susceptibility measurements from the MSCL were useful in identifying zones of interest for further study. Targeted higher resolution CT scanning of select sections was performed with NETL’s micro-CT scanner. The combination of methods used provides a multiscale analysis of the core; the resulting macro and micro descriptions are relevant to many subsurface energy related examinations traditionally performed at NETL.

58 GEOSCIENCES↗
NASA NTRS2003

Formation Tetrahedron Design for Phase I of the Magnetospheric Multiscale Mission

The Magnetospheric Multiscale Mission (MMS) is a NASA mission intended to make fundamental advancements in our understanding of the Earth's Magnetosphere. There are three processes that MMS will study including magnetic reconnection, charged particle acceleration, and turbulence. There are four phases in the nominal mission and this work addresses some of the outstanding issues in phase I. The nominal phase I orbit is 1.2 x 12 R(sub e) highly elliptic orbit with four spacecraft nominally forming a regular tetrahedron. In this paper we investigate the relative dynamics of the four MMS spacecraft about an assumed reference orbit. There are several tetrahedron dimensions required in Phase I of the mission and in this work we design optimal tetrahedrons for the 10 km baseline. The performance metric used in the optimization process is directly related to the science return, and is based on an extension of previous work performed by Glassmeier. The optimizer we use is a commercially available Sequential Quadratic Programming (SQP) routine. Multiple optimal solutions are found, and we characterize how the performance of the formation varies between different regions of the reference orbit.

Hughes, Steven P.↗
NASA NTRSDate not supplied

Advances in Design Capabilities for Planetary Missions from the NASA Entry Systems Modeling and Instrumentation Portfolio

The Entry Systems Modeling project (ESM) is supported by both the NASA Space Technology and the Science Mission Directorates and focuses on developing simulation tools and validated models for characterizing the performance of entry systems tailored to planetary destinations across the Solar System. ESM is organized into six technical capability areas that together address all relevant factors related to spacecraft entry, as well as some aspects of descent: Thermal Protection System (TPS) Materials; Aerothermodynamics; Entry & Descent Vehicle Dynamics; Guidance, Navigation, and Control; Vehicle Systems Analysis; and Advanced Tools and Numerical Methods. Development within the capability areas is undertaken explicitly with a focus on transition and infusion to science missions, human exploration missions, and commercial space activities. The present talk details developments that specifically impact science missions, including simulation tool capabilities that aid in mission design and model development to understand entry system performance at a given destination. Examples of the successful infusion and transition of such project outcomes to science missions also are provided. Several simulation tool development efforts within ESM have resulted in new design capabilities for missions. One such outcome is improved toolsets for mission trajectory and concept of operations design. Specifically, an initiative to couple a leading tool for entry, ascent/descent, and orbital trajectory optimization (Program to Optimize Simulated Trajectories II or POST2) to those used within the Agency for interplanetary trajectory optimization (Copernicus and Monte) has made substantial progress, with the outcomes to date promising to allow efficient trajectory optimization across mission phases. Additionally, toolchains for the evaluation of vehicle performance during entry and descent have been developed that allow assessment of multi-dimensional aeroheating on detailed vehicle geometries, characterization of deployment and inflation of parachutes, and assessment of vehicle dynamic stability during descent. These capabilities are achieved by coupling diverse sets of physics together – material response, computational fluid dynamics, radiation, and vehicle dynamics – to suitably describe complex entry and descent phenomena. Several model development and validation efforts for specific destinations and entry regimes also are underway within the ESM project. For instance, new experimental capabilities to validate radiation models at low densities/high altitudes recently have been established with project support, specifically the Low-Density Shock Tube (LDST) at the NASA Ames Research Center Electric Arc Shock Tube (EAST) facility. The LDST is being leveraged to develop improved models of shock layer kinetics and radiation in Titan atmospheres, while future studies will be conducted in the LDST and the existing high velocity shock tube to provide validation data for radiation models of Venus, Ice Giants, and Mars atmospheres. Models describing the aerothermal and thermo-structural performance of Thermal Protection System (TPS) materials has been another focus, with multiscale modeling activities on-going for the two leading TPS materials applicable to a range of entry conditions and science missions: the Phenolic-Impregnated Carbon Ablator (PICA) and woven materials like 3D Mid-Density Carbon Phenolic (3MDCP). A continual effort is made to infuse and transition outcomes from ESM simulation tool and model development activities into relevant science missions. Significant progress has been made on this front, with missions such as Dragonfly, DAVINCI, and Mars Missions benefitting from project outcomes. The groundwork also is being laid to provide insights into forward looking missions to Gas/Ice Giants as well as for potential sample returns.

Justin Haskins↗
NASA NTRSDate not supplied

Advancement of Entry System Modeling to Support Exploration of Giant Planets

This paper describes NASA’s efforts to advance entry system modeling and simulation capabilities to support future exploration of Giant planets. The Giant planets are key destinations of interest to the planetary science community for their potential to provide insight into the formation and evolution of our Solar System, as well as extrasolar planetary systems. To date, the Galileo atmospheric probe is the only purpose-built entry probe to a Giant planet. Post-flight analysis of Galileo’s performance showed that there was significant recession of the thermal protection system (TPS), well beyond what was anticipated on the flank, and this was due in part to insufficiently accurate capability for estimating the flight environment and TPS response. While Galileo ultimately survived its flight, the example serves to highlight the great challenge of designing successful missions for environments that are poorly understood or where models have not yet been validated. An important means to reduce mission risks is the incorporation of physics-based modeling with well-quantified uncertainties. The emphasis on physics-based modeling – in contrast to empirically-driven models – is motivated by the fact that it is impossible to completely replicate entry environments through ground tests and, therefore, extrapolation to the flight environment is required. Basing analysis in fundamental physics removes the bias of ground test limitations, though one must then be careful to properly characterize model inputs, simplifying assumptions, and the limits wherein the model is valid. NASA’s Entry Systems Modeling (ESM) Project is tasked with investigating such considerations for planetary science missions across the Solar System, and in recent years has begun to do so for Giant planets. The most distinctive features of the Giant planets, from an entry system perspective, are the atmospheres composed primarily of hydrogen and helium. The entry velocities of proposed missions are generally very large and can therefore be expected to result in significant convective and radiative heating generated by the vehicle’s shock layer. Yet thermochemical behavior of the hydrogen-helium system is not well understood under such conditions. The ESM project is leading efforts to develop accurate thermochemical databases based on state-of-the-art measurements in the Electric Arc Shock Tube and detailed computational chemistry. The large heat fluxes anticipated by missions has driven interest in new TPS materials, in particular woven materials, which may be enabling but have never been flown before. Consequently, multiscale models are in development to describe properties and performance of the materials from micro- to system-scale. The goal is to not only provide accurate thermal response but also to inform thermostructural reliability predictions for extreme entries. Additionally, new computational models have been developed to evaluate performance of non-destructive evaluation techniques which are vital to establishing acceptance of systems to be free of manufacturing faults like material cracking, voids, and debonding. Finally, in the area of guidance and control, aerocapture has been shown conceptually to provide a number of mission benefits, including reducing transit time and increasing payload fraction. The ESM project is building a launch-to-landing trajectory simulation capability to enable detailed studies of aerocapture maneuvers in the context of Giant planets missions. The final presentation and paper will describe each of these topics in detail, including discussion of specific gaps and the technical approach to solving them. In addition, the final paper will briefly discuss ongoing coordination between ESM project work and an ESA-funded technology development activity comprised of validation testing in the Oxford T6, IRS PWK and IST ESTHER tunnels, as well as state-to-state modeling of the shock layer to better represent non-Boltzmann energy distributions leading to non-equilibrium radiation.

Entry systems↗
DOE OSTI2022

MISPR : an open-source package for high-throughput multiscale molecular simulations

Computational tools provide a unique opportunity to study and design optimal materials by enhancing our ability to comprehend the connections between their atomistic structure and functional properties. However, designing materials with tailored functionalities is complicated due to the necessity to integrate various computational-chemistry software (not necessarily compatible with one another), the heterogeneous nature of the generated data, and the need to explore vast chemical and parameter spaces. The latter is especially important to avoid bias in scattered data points-based models and derive statistical trends only accessible by systematic datasets. Here, we introduce a robust high-throughput multi-scale computational infrastructure coined MISPR (Materials Informatics for Structure–Property Relationships) that seamlessly integrates classical molecular dynamics (MD) simulations with density functional theory (DFT). By enabling high-performance data analytics and coupling between different methods and scales, MISPR addresses critical challenges arising from the needs of automated workflow management and data provenance recording. The major features of MISPR include automated DFT and MD simulations, error handling, derivation of molecular and ensemble properties, and creation of output databases that organize results from individual calculations to enable reproducibility and transparency. In this work, we describe fully automated DFT workflows implemented in MISPR to compute various properties such as nuclear magnetic resonance chemical shift, binding energy, bond dissociation energy, and redox potential with support for multiple methods such as electron transfer and proton-coupled electron transfer reactions. The infrastructure also enables the characterization of large-scale ensemble properties by providing MD workflows that calculate a wide range of structural and dynamical properties in liquid solutions. MISPR employs the methodologies of materials informatics to facilitate understanding and prediction of phenomenological structure–property relationships, which are crucial to designing novel optimal materials for numerous scientific applications and engineering technologies.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Mechanical properties and deformation mechanisms of single crystal Mg micropillars subjected to high-strain-rate C-axis compression

Here, the mechanical properties and deformation mechanisms of single crystal magnesium under c-axis quasi-static and high-strain rate compressions are investigated through in situ scanning electron microscope (SEM) experiments and post-mortem transmission electron microscope (TEM) characterization. The findings revealed that ductility and high rates of hardening are preserved for pillars as large as 15 μm. Furthermore, rate effects result in a mild increase in flow stress with plastic deformations controlled primarily by the slip of type dislocations. Importantly and in contrast to other literature reports, plastic deformation occurs in the absence of twining. As the strain increases and plastic deformation exceeds about 4%, crystal rotation activates basal slip, <$\mathrm{a}$> type dislocations, resulting in a more rate independent flow stress. TEM observation on micropillars compressed at a strain rate of 250/s, revealed the activation of {${11}$$\bar{2}$$\bar{2}$} < $\bar{1}$$\bar{1}23$ > slip systems and high mobility of screw dislocations as major contributors to plastic strains in excess of 10% without fracture. These findings are relevant to the design of lightweight materials used in transportation systems, e.g., selection of material grain size. Moreover, the experimental data here reported provides the materials science community with a unique opportunity to validate discrete dislocation dynamics (DDD) formulations employed in multiscale design of materials.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Microstructural impacts on ionic conductivity of oxide solid electrolytes from a combined atomistic-mesoscale approach

Abstract Although multiple oxide-based solid electrolyte materials with intrinsically high ionic conductivities have emerged, practical processing and synthesis routes introduce grain boundaries and other interfaces that can perturb primary conduction channels. To directly probe these effects, we demonstrate an efficient and general mesoscopic computational method capable of predicting effective ionic conductivity through a complex polycrystalline oxide-based solid electrolyte microstructure without relying on simplified equivalent circuit description. We parameterize the framework for Li 7- x La 3 Zr 2 O 12 (LLZO) garnet solid electrolyte by combining synthetic microstructures from phase-field simulations with diffusivities from molecular dynamics simulations of ordered and disordered systems. Systematically designed simulations reveal an interdependence between atomistic and mesoscopic microstructural impacts on the effective ionic conductivity of polycrystalline LLZO, quantified by newly defined metrics that characterize the complex ionic transport mechanism. Our results provide fundamental understanding of the physical origins of the reported variability in ionic conductivities based on an extensive analysis of literature data, while simultaneously outlining practical design guidance for achieving desired ionic transport properties based on conditions for which sensitivity to microstructural features is highest. Additional implications of our results are discussed, including a possible connection between ion conduction behavior and dendrite formation.

25 ENERGY STORAGE↗
DOE OSTI2024

Science Area 1: Standard Award: Model-Data Fusion to Examine Multiscale Dynamical Controls on Snow Cover and Critical Zone Moisture Inputs (Final Report)

In many mountain watersheds of the world, seasonal snowpacks play an important role as natural reservoirs of water. Seasonal snowpacks accumulate water during cold, wet winter months that subsequently melts. Downstream communities depend on water from melting seasonal snowpacks to support agricultural, industrial, and municipal water needs. Rapidly melting snowpacks can also present a flooding hazard, particularly if snowpacks melt at rates faster than anticipated and where adequate reservoir capacity is unavailable to buffer river flows associated with melt. The spatial and temporal dynamics of snow accumulation and melt also play an important role in supporting upland ecosystems in mountain landscapes. Snowmelt provides soil moisture that enable terrestrial ecosystem productivity and exert control on soil microorganisms that play important roles in global carbon cycles. Climate warming is gradually decreasing the amount of precipitation in mountain watersheds arriving as snow, presenting potentially profound disruptions to mountain ecosystems, as well as downstream delivery of water. The overarching goal of this project was to understand how interactions between the near-surface atmosphere and surface topography control the input, accumulation, retention, and release of water from mountain snowpacks. Over a 5-year period, this project pursued an approach combining high-resolution regional climate modeling, satellite and airborne remote sensing data, and ground-based observations to develop and analyze benchmark datasets to address overarching science questions and hypotheses. Key products include a continuous, long-term, high spatiotemporal resolution (1 km/1 hr) dataset characterizing key climate variables in the Upper Colorado River Basin. The dataset included historical estimates of precipitation, temperature, humidity, solar and longwave radiation, and wind speeds. Additionally, the project developed a 20+ year long, 30 m spatial, daily temporal multi-sensor dataset characterizing snow presence/absence in the East/Taylor River watersheds in the Central Rocky Mountains of Colorado. The project supported training of 1 postdoctoral scholar, 1 Ph.D. student, and 1 M.S. student.

54 ENVIRONMENTAL SCIENCES↗