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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 469 records · Page 26
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Computational Design of a Novel Medium-Carbon, Low-Alloy Steel Microalloyed with Niobium

The design of a new steel with specific properties is always challenging owing to the complex interactions of many variables. In this work, this challenge is dealt with by combining metallurgical principles with computational thermodynamics and kinetics to design a novel steel composition suitable for thermomechanical processing and induction heat treatment to achieve a hardness level in excess of 600 HV with the potential for good fracture toughness. CALPHAD-based packages for the thermodynamics and kinetics of phase transformations and diffusion, namely Thermo-Calc{sup ®} and JMatPro{sup ®}, have been combined with an interdendritic segregation tool (IDS) to optimize the contents of chromium, molybdenum and niobium in a proposed medium-carbon low-manganese steel composition. Important factors taken into account in the modeling and optimization were hardenability and as-quenched hardness, grain refinement and alloying cost. For further investigations and verification, the designed composition, i.e., in wt.% 0.40C, 0.20Si, 0.25Mn, 0.90Cr, 0.50Mo, was cast with two nominal levels of Nb: 0 and 0.012 wt.%. The results showed that an addition of Nb decreases the austenite grain size during casting and after slab reheating prior to hot rolling. Validation experiments showed that the predicted properties, i.e., hardness, hardenability and level of segregation, for the designed composition were realistic. It is also demonstrated that the applied procedure could be useful in reducing the number of experiments required for developing compositions for other new steels.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Modeling the influence of preferential flow on the spatial variability and time-dependence of mineral weathering rates

Inferences of weathering rates from laboratory and field observations suggest significant scale and time-dependence. Preferential flow induced by heterogeneity (manifest as permeability variations or discrete fractures) has been suggested as one potential mechanism causing scale/time-dependence. In this paper, we present a quantitative evaluation of the influence of preferential flow on weathering rates using reactive transport modeling. Simulations were performed in discrete fracture networks (DFNs) and correlated random permeability fields (CRPFs), and compared to simulations in homogeneous permeability fields. The simulations reveal spatial variability in the weathering rate, multidimensional distribution of reactions zones, and the formation of rough weathering interfaces and corestones due to preferential flow. In the homogeneous fields and CRPFs, the domain-averaged weathering rate is initially constant as long as the weathering front is contained within the domain, reflecting equilibrium-controlled behavior. The behavior in the CRPFs was influenced by macrodispersion, with more spread-out weathering profiles, an earlier departure from the initial constant rate and longer persistence of weathering. DFN simulations exhibited a sustained time-dependence resulting from the formation of diffusion-controlled weathering fronts in matrix blocks, which is consistent with the shrinking core mechanism. A significant decrease in the domain-averaged weathering rate is evident despite high remaining mineral volume fractions, but the decline does not follow a math formula dependence, characteristic of diffusion, due to network scale effects and advection-controlled behavior near the inflow boundary. Finally, the DFN simulations also reveal relatively constant horizontally averaged weathering rates over a significant depth range, challenging the very notion of a weathering front.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Electrochemically induced fracture in LLZO: How the interplay between flaw density and electrostatic potential affects operability

Fracture and short circuit in the Li 7 La 3 Zr 2 O 12 (LLZO) solid electrolyte are two key issues that prevent its adoption in battery cells. In this paper, we utilize phase-field simulations that couple electrochemistry and fracture to evaluate the maximum electric potential that LLZO electrolytes can support as a function of crack density. In the case of a single crack, we find that the applied potential at the onset of crack propagation exhibits inverse square root scaling with respect to crack length, analogous to classical fracture mechanics. Here, we further find that the short-circuit potential scales linearly with crack length. In the realistic case where the solid electrolyte contains multiple cracks, we reveal that failure fits the Weibull model. The failure distributions shift to favor failure at lower overpotentials as areal crack density increases. Furthermore, when flawless interfacial buffers are placed between the applied potential and the bulk of the electrolyte, failure is mitigated. When constant currents are applied, current focuses in near-surface flaws, leading to crack propagation and short circuit. We find that buffered samples sustain larger currents without reaching unstable overpotentials and without failing. Our findings suggest several mitigation strategies for improving the ability of LLZO to support larger currents and improve operability.

25 ENERGY STORAGE↗
NASA NTRS1996

Structural Durability of Damaged Metallic Panel Repaired with Composite Patches

Structural durability/damage tolerance characteristics of an aluminum tension specimen possessing a short crack and repaired by applying a fiber composite surface patch is investigated via computational simulation. The composite patch is made of graphite/epoxy plies with various layups. An integrated computer code that accounts for all possible failure modes is used for the simulation of combined fiber-composite/aluminum structural degradation under loading. Damage initiation, growth, accumulation, and propagation to structural fracture are included in the simulation. Results show the structural degradation stages due to tensile loading and illustrate the use of computational simulation for the investigation of a composite patch repaired cracked metallic panel.

Chamis, Christos C.↗
NASA NTRS1997

Structural Durability of Damaged Metallic Panel Repaired with Composite Patches

Structural durability/damage tolerance characteristics of an aluminum tension specimen possessing a short crack and repaired by applying a fiber composite surface patch is investigated via computational simulation. The composite patch is made of graphite/epoxy plies with various layups. An integrated computer code that accounts for all possible failure modes is utilized for the simulation of combined fiber-composite/aluminum structural degradation under loading. Damage initiation, growth, accumulation, and propagation to structural fracture are included in the simulation. Results show the structural degradation stages due to tensile loading and illustrate the use of computational simulation for the investigation of a composite patch repaired cracked metallic panel.

Minnetyan, Levon↗
DOE OSTI2020

Inversion of downhole electrical measurements for proppant mapping using very fast simulated annealing

Proppant mapping is critical for optimizing fracture treatment design and improving wells’ productivity. An electrode-based resistivity tool concept was developed earlier for proppant mapping in cased-hole wells. An array of insulating gaps is installed and cemented in place as a permanent part of the casing string. The electrical measurements are performed by imposing a voltage across each insulating gap, one at a time, before and after hydraulic fracture operations. The voltages across other insulating gaps near the transmitter gap are recorded. The method relies on direct excitation of the casing, which is expected to overcome the severe limitations of induction tools in cased-hole wells. A forward model based on a finite volume method has been developed to simulate the tool’s response to one or multiple fractures. To enable the implementation of such a practical system in multistage fractured horizontal wells, a fast and robust inversion approach is required. To that end, we have developed a divide-and-conquer approach based on a global optimization algorithm very fast simulated annealing (VFSA). Specifically, the original inverse problem is divided into subproblems and each subproblem can be solved separately using VFSA. The results indicate that our approach can invert the data and output widths and radii of multiple fractures without requiring a large number of forward simulations. The robustness of the inverse solver is also tested by adding Gaussian noise to the synthetic data. We tested example cases that demonstrate that when up to 5% noise is introduced, VFSA still provides very accurate inversion results with moderate uncertainties. Inversion results with some more realistic conditions, e.g., tilted fractures, complex fractures, and so on, are also presented.

Geochemistry & Geophysics↗
DOE OSTI2015

Modeling of fault activation and seismicity by injection directly into a fault zone associated with hydraulic fracturing of shale-gas reservoirs

We conducted three-dimensional coupled fluid-flow and geomechanical modeling of fault activation and seismicity associated with hydraulic fracturing stimulation of a shale-gas reservoir. We simulated a case in which a horizontal injection well intersects a steeply dip- ping fault, with hydraulic fracturing channeled within the fault, during a 3-hour hydraulic fracturing stage. Consistent with field observations, the simulation results show that shale-gas hydraulic fracturing along faults does not likely induce seismic events that could be felt on the ground surface, but rather results in numerous small microseismic events, as well as aseismic deformations along with the fracture propagation. The calculated seismic moment magnitudes ranged from about -2.0 to 0.5, except for one case assuming a very brittle fault with low residual shear strength, for which the magnitude was 2.3, an event that would likely go unnoticed or might be barely felt by humans at its epicenter. The calculated moment magnitudes showed a dependency on injection depth and fault dip. We attribute such dependency to variation in shear stress on the fault plane and associated variation in stress drop upon reactivation. Our simulations showed that at the end of the 3-hour injection, the rupture zone associated with tensile and shear failure extended to a maximum radius of about 200 m from the injection well. The results of this modeling study for steeply dipping faults at 1000 to 2500 m depth is in agreement with earlier studies and field observations showing that it is very unlikely that activation of a fault by shale-gas hydraulic fracturing at great depth (thousands of meters) could cause felt seismicity or create a new flow path (through fault rupture) that could reach shallow groundwater resources.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Elastic Properties and Deformation Mechanisms in the van der Waals Single-Crystalline Indium Selenide

The bulk van der Waals (vdW) single-crystalline indium selenide (β-InSe) displays exceptional plasticity in a layered crystalline form at both micro- and macroscale. However, the nanoscale origin of plasticity remains unclear. Herein, an atomic-level study on the deformation mechanisms of InSe by using first-principles calculations is reported. Remarkable anisotropic elasticity is observed in the vdW InSe layered crystal, and the stiffness is dramatically softened because of the vdW gap in the layered structure. The simulations capture the distinct fracture modes in the uniaxial tensile deformation, depending on the loading directions—brittle fracture in the [100] and [110] directions while ductile failure in the [001] direction. The InSe layered crystal structure exhibits superplastic deformability under uniaxial compression. Different transition pathways, including interlayer tangling, amorphization, and cross-linking, are tracked along respective deformation directions. The unprecedented plasticity of InSe layered crystals can be attributed to the phase transition coupled with interlayer gliding and cross-layer dislocation slipping. Here, this study deepens our understanding of the deformation mechanisms of layered materials at the atomistic level and provides insights into tailoring material properties for low-dimensional material design based on its deformation mechanisms.

2D materials↗
DOE OSTI2019

Circumventing mesh bias by r- and h-adaptive techniques for variational eigenfracture

This work introduces and compares mesh r- and h-adaptivity for the eigenfracture model originally proposed in Schmidt et al. (Multiscale Model Simul 7:1237–1266, 2009), Pandolfi and Ortiz (J Numer Methods Eng 92:694–714, 2012), with the goal of suppressing potential mesh bias due to the element deletion. In the r-adaptive approach, we compute the configurational force at each incremental step and move nodes near the crack tip parallel to the normalized configurational forces field such that the crack propagation direction can be captured more accurately within each incremental step. In the h-adapative approach, we introduce mesh refinement via a quad-tree algorithm to introduce more degrees of freedom within the nonlocal ϵ-neighborhood such that a more refined crack path can be reproduced with a higher mesh resolution. Our numerical examples indicate that the r-adaptive approach is able to replicate curved cracks and complex geometrical features, whereas the h-adaptive approach is advantageous in simulating sub-scale fracture when the nonlocal regions are smaller than the un-refined coarse mesh.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Ductile-to-Brittle Transition in Low-Alloy Steel: A Combined Experimental and Numerical Investigation

Ductile-to-brittle transition in a low-alloy bainitic steel used as reactor pressure vessel material coincided with the change in brittle facet plane normal(s). Experimentally, it changed from ~ {100} facets at low temperatures to off-{100} planes at the higher temperatures. And such a change was also associated with brittle-to-ductile transition in the fracture mode. Molecular dynamics simulations, however, showed that the intrinsic cleavage plane remained {100} at all temperatures. Activation of atomistic mechanisms of crack kinking and dislocation pile-up, at higher temperatures, followed by the creation of atomistic ledges at the free surface resulted in the appearance of off-{100} facets.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Block preconditioning for fault/fracture mechanics saddle-point problems

The efficient simulation of fault and fracture mechanics is a key issue in several applications and is attracting a growing interest by the scientific community. Using a formulation based on Lagrange multipliers, the Jacobian matrix resulting from the Finite Element discretization of the governing equations has a non-symmetric generalized saddle-point structure. In this work, we propose a family of block preconditioners to accelerate the convergence of Krylov methods for such problems. We critically review possible advantages and difficulties of using various Schur complement approximations, based on both physical and algebraic considerations. In conclusion, the proposed approaches are tested in a number of real-world applications, showing their robustness and efficiency also in large-size and ill-conditioned problems.

42 ENGINEERING↗
DOE OSTI2022

Mechanically robust high magnetic-performance Sm-Co sintered magnets through microstructure engineering

Samarium-cobalt (Sm-Co) sintered magnets have high magnetic energy densities, great resistance to demagnetization and corrosion, and excellent thermal stability in a wide temperature range (–50–550 °C). However, the utilization of these magnets is restricted by their brittleness. Based on micromechanical and the Zener pinning model, Sm-Co sintered magnets with improved mechanical properties have been designed and fabricated via microstructure engineering. A small amount of fine Sm 2 O 3 particulates (0–3 wt%) has been incorporated into Sm 2 (CoFeCuZr) 17 sintered magnets to refine the grain size by up to approximately 50% (from 45 to 22 µm) and narrow the grain size distribution. Doping with 3 wt% Sm 2 O 3 increased the flexural strength by 62% while maintaining magnetic performance. Both grain-refined unimodal microstructure and heterogeneous laminated coarse/fine grain microstructure were formed by strategically designed assemblies of Sm 2 O 3 -added Sm-Co powder feedstock mixtures. The technology is compatible with existing magnet manufacturing processes. Numerical micromechanics simulation indicates that the fracture is dominated by intragranular mode. The mechanical strength is mainly enhanced by the additive-induced grain refinement, while the small amount of Sm 2 O 3 addition has a small direct positive contribution. Finally, these magnets will be more cost-effective, efficient, and robust for various functional applications.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Finite domain solution of a KGD hydraulic fracture in the viscosity-dominated regime

This paper describes a numerical algorithm for solving the classic problem of a plane strain (KGD) fracture propagating in an impermeable elastic medium with zero toughness. The method, which takes advantage of the self-similar nature of the solution, combines a domain-based scheme to solve the elasticity equations and a finite volume method to solve the nonlinear lubrication equation. This work represents a first step towards developing a model able to account for pore pressure diffusion in the medium and corresponding poroelastic effects, noting that these processes are more efficiently solved using a domain-based rather than a boundary integral method. To enhance the efficiency and accuracy of the numerical scheme, the far-field crack asymptotics is embedded in the discretized elastic relationship between the fluid pressure and the crack opening, while the coupled fluid-solid tip asymptote is enforced in a weak form when solving the nonlinear lubrication equation. The proposed technique yields results that closely match the analytical solution, even with a coarse mesh. This approach offers potential for addressing more complex hydraulic fracturing problems in the future.

Domain-based method↗
DOE OSTI2025

The Role of Bedrock Circulation Depth and Porosity in Mountain Streamflow Response to Prolonged Drought

Quantitative understanding is lacking on how the depth of active groundwater circulation in bedrock affects mountain streamflow response to a multi-year drought. We use an integrated hydrological model to explore the sensitivity of a variety of streamflow metrics to bedrock circulation depth and porosity under a plausible extreme drought scenario lasting up to 5 years. Endmember depth versus hydraulic conductivity relationships and porosity values for fractured crystalline rock are simulated. With drought, a deeper circulation system with higher drainable porosity more effectively buffers minimum flow and significantly limits perennial stream loss in comparison to a shallow circulation system. Streamflow buffering is accomplished through extensive groundwater storage loss. However, deeper circulation systems experience prolonged recovery from drought in comparison to storage-limited shallow systems. Research highlights the importance of characterizing the deeper bedrock hydrogeology in mountainous watersheds to better understand and predict drought impacts on stream ecosystem health and water resource sustainability.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2015

Fracture dynamics in implanted silicon

Crack propagation in implanted silicon for thin layer transfer is experimentally studied. The crack propagation velocity as a function of split temperature is measured using a designed optical setup. Interferometric measurement of the gap opening is performed dynamically and shows an oscillatory crack “wake” with a typical wavelength in the centimetre range. The dynamics of this motion is modelled using beam elasticity and thermodynamics. The modelling demonstrates the key role of external atmospheric pressure during crack propagation. A quantification of the amount of gas trapped inside pre-existing microcracks and released during the fracture is made possible, with results consistent with previous studies.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

Statistical Regularities of Formation of a Main Crack in a Structurally Inhomogeneous Material under Various Deformation Conditions

The peculiarities of the formation of a main crack in the Westerly granite samples under quasistatic uniaxial compression without any lateral upthrust have been studied using the data of acoustic emission (AE) and X-ray computer microtomography (CT). The multifractal analysis of pauses between acoustic emission events and the analysis of the energy distribution functional forms of the AE signal have been performed. According to the computer tomography data, defects form only near a future main crack; i.e., no stage of disperse accumulation of defects over entire sample volume has been revealed. Two stages of the main crack formation have been observed: the first stage is characterized by an exponential energy distribution of AE signals and the second stage is characterized by a power low of the AE signal energy distribution. The multifractal analysis of the pauses between neighboring AE signals demonstrate the transition from the multifractal dynamics of the acoustic emission to the monofractal dynamics when approaching a fracture moment.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Groundwater and Surface Water Flow (GSFLOW) model files to explore bedrock circulation depth and porosity in Copper Creek, Colorado

This data package contains integrated hydrological model input and output files for Copper Creek, Colorado (24 km2), a tributary of the East River located in the headwaters of the Upper Colorado River Basin. The model code is the U.S. Geological Survey (USGS) Groundwater and Surface Water Flow (GSFLOW) model. The model contains a 100-m grid resolution and a daily timestep. The land surface model is dynamically linked to a three-dimensional groundwater flow model that allows for streamflow gaining and losing conditions. The groundwater model contains 12 model layers and extends 400 m below land surface. The original Copper Creek model was modified to contain geologic layers representing saprolite, shallow bedrock, and deep bedrock. Endmember depth versus hydraulic conductivity relationships and porosity values for fractured crystalline rock are simulated. For the shallow case, median flow depths occur in the shallow saprolite at depths <8 m, while the deep case promotes a median groundwater flow depth of 100 m. With this modeling framework we compare streamflow response to a plausible worst-case drought lasting up to five years. Streamflow metrics of analysis include average streamflow, fraction of stream network that is dry, no-flow duration, average groundwater flow to streams and time to recovery following the drought. Results and implications are presented in a paper submitted to Geophysical Research Letters titled, "The role of bedrock circulation depth and porosity in mountain streamflow response to prolonged drought" by Rosemary WH. Carroll, Andrew H. Manning and Kenneth H Williams. A Readme.txt file provides instructions on how to download all model files and execute each model scenario. In addition to the GSFLOW output/prms/copper_drought.csv file containing daily basin water stores and fluxes (refer to GSFLOW manual) and the output/prms/copper_drought_statvar.dat file with output defined in the gsflow3.control file (refer to GSFLOW Manual), output files also include spatially distributed daily values of total evapotranspiration, canopy evaporation, precipitation, snowfall, infiltration, snow water equivalent, potential evapotranspiration, recharge, sublimation, soil moisture, contributing interflow, water table elevations, changes in groundwater storage, groundwater evapotranspiration, interbasin groundwater flow (limited to the alluvium below the stream outlet), and surface-groundwater exchanges within the river system.

54 ENVIRONMENTAL SCIENCES↗