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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

StressNet - Deep learning to predict stress with fracture propagation in brittle materials

Abstract Catastrophic failure in brittle materials is often due to the rapid growth and coalescence of cracks aided by high internal stresses. Hence, accurate prediction of maximum internal stress is critical to predicting time to failure and improving the fracture resistance and reliability of materials. Existing high-fidelity methods, such as the Finite-Discrete Element Model (FDEM), are limited by their high computational cost. Therefore, to reduce computational cost while preserving accuracy, a deep learning model, StressNet, is proposed to predict the entire sequence of maximum internal stress based on fracture propagation and the initial stress data. More specifically, the Temporal Independent Convolutional Neural Network (TI-CNN) is designed to capture the spatial features of fractures like fracture path and spall regions, and the Bidirectional Long Short-term Memory (Bi-LSTM) Network is adapted to capture the temporal features. By fusing these features, the evolution in time of the maximum internal stress can be accurately predicted. Moreover, an adaptive loss function is designed by dynamically integrating the Mean Squared Error (MSE) and the Mean Absolute Percentage Error (MAPE), to reflect the fluctuations in maximum internal stress. After training, the proposed model is able to compute accurate multi-step predictions of maximum internal stress in approximately 20 seconds, as compared to the FDEM run time of 4 h, with an average MAPE of 2% relative to test data.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Coupling subsurface and above-surface models for optimizing the design of borefields and district heating and cooling systems in the presence of varying water-table depth. In: Proceedings, 46th Workshop on Geothermal Reservoir Engineering

Dynamic energy simulation is important for the design and sizing of district heating and cooling systems with geothermal heat exchange. Current modeling approaches in building and district energy simulation tools typically consider heat conduction through the ground between boreholes, without flow of groundwater. On the other hand, detailed simulation tools for subsurface heat and mass transfer exist, but these fall short in simulating above-surface energy systems. To support the design and operation of such systems, we have developed a coupled model including a software package for building and district energy simulation, and software for detailed heat and mass transfer in the ground. For the first, we use the open-source Modelica Buildings Library, which includes dynamic simulation models for building and district energy and control systems. For the heat and mass transfer in the soil, we use the TOUGH simulator. TOUGH can model heat and multi-phase, multi-component mass transport for a variety of fluid systems, as well as chemical reactions, in fractured porous media. In previous work, we described the coupling of these software packages, including how time-dependent boundary conditions for the borehole walls are synchronized for use in Modelica and TOUGH. We verified that the coupled Modelica/TOUGH code produced consistent results with the original Modelica code for an idealized problem in which heat transfer was purely by conduction in a uniform geologic medium. Here, we examine less idealized problems for which TOUGH’s advanced capabilities for modeling fluid flow are required. The first problem has a shallow vadose zone, and the second problem has a thicker vadose zone with a water-table depth that varies in time, which requires a fine vertical grid discretization for the TOUGH model.

Doughtry, Christine↗
DOE OSTI2023

Evolution of microstructure and strength of a high entropy alloy undergoing the strain-induced martensitic transformation

In a recent work, we have reported outstanding strength and work hardening exhibited by a metastable high entropy alloy (HEA), Fe 42 Mn 28 Co 10 Cr 15 Si 5 (in at. %), undergoing the strain-induced martensitic transformation from metastable gamma austenite (γ) to stable epsilon martensite (ε). However, the alloy exhibited poor ductility, which was attributed to the presence of the brittle sigma (σ) phase in its microstructure. The present work reports the evolution of microstructure, strength, and ductility of a similar HEA, Fe 38.5 Mn 20 Co 20 Cr 15 Si 5 Cu 1.5 (in at. %), designed to suppress the formation of σ phase. A cast and then rolled plate of the alloy was processed into four conditions by annealing for 10 and 30 min at 1100 °C and by friction stir processing (FSP) at tool rotation rates of 150 and 400 revolutions per minute (RPM) to facilitate detailed examinations of variable initial grain structures. Neutron diffraction and electron microscopy were employed to characterize the microstructure and texture evolution. The initial materials had variable grain size but nearly 100% γ structure. Diffusionless strain induced γ→ε phase transformation took place under compression with higher rate initially and slower rate at the later stages of deformation, independent on the initial grain size. The transformation facilitated part of plastic strain accommodation and rapid strain hardening owing to a transformation-induced dynamic Hall-Petch-type barrier effect, increase in dislocation density, and texture. Here, the peak strength of nearly 2 GPa was achieved under compression using the structure created by double pass FSP (150 RPM followed by 150 RPM). Remarkably, the tensile elongation exhibited by the alloy was nearly 20% with fracture surfaces featuring a combination of ductile dimples and cleavage.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Co‐Evolution of Specific Stiffness and Permeability of Rock Fractures Offset in Shear

Abstract Fractures and faults represent planes of weakness and compliance in rock masses that serve as focal points for both microearthquakes and fluid transport, with seismicity and permeability evolution closely linked. Contact stiffness is highly stress‐sensitive and directly influences permeability. We explore the co‐evolution of specific stiffness and permeability of rough fractures under normal stress and shear offset using numerical simulations. Individual rough fractures are represented by variable amplitude (Root mean square) and wavelength ( λ ) using a granular mechanics model. Contacting rough surfaces are mated, offset in shear, and then compacted in displacement mode. The compacting fractures generate stress‐dependent changes in contact porosity, which govern both permeability and stiffness evolution. We establish a universal dimensionless relationship linking specific stiffness and permeability that inherently incorporates the effects of surface roughness, shear offset, and microcracking. The observed cracking effect—where local stress redistribution and pressure‐driven microcrack propagation dynamically alter the aperture field—introduces a nonlinear permeability response at high stress. Increased roughness amplitude and larger shear offsets reduce stiffness while dampening permeability sensitivity to stress, demonstrating a strong interplay between surface texture and hydro‐mechanical behavior. While the model captures this behavior effectively, deviations emerge at very low porosities due to extreme aperture sensitivity in this limit.

He, Xinxin [Energy and Mineral Engineering Pennsyl↗
DOE OSTI2022

Role of tilt grain boundaries on the structural integrity of WSe 2 monolayers

Transition metal dichalcogenides (TMDCs) are potential materials for future optoelectronic devices. Grain boundaries (GBs) can significantly influence the optoelectronic properties of TMDC materials. Here, we have investigated the mechanical characteristics of tungsten diselenide (WSe 2 ) monolayers and failure process with symmetric tilt GBs using ReaxFF molecular dynamics simulations. In particular, the effects of topological defects, loading rates, and temperatures are investigated. We considered nine different grain boundary structures of monolayer WSe 2 , of which six are armchair (AC) tilt structures, and the remaining three are zigzag (ZZ) tilt structures. Our results indicate that both tensile strength and fracture strain of WSe 2 with symmetric tilt GBs decrease as the temperature increases. We revealed an interfacial phase transition for high-angle GBs reduces the elastic strain energy within the interface at finite temperatures. Furthermore, brittle cracking is the dominant failure mode in the WSe 2 monolayer with tilted GBs. WSe 2 GB structures showed more strain rate sensitivity at high temperatures than at low temperatures.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1990

Computational technology for flight vehicles; Proceedings of the Symposium, Washington, DC, Nov. 5-7, 1990

Recent advances in computational fluid mechanics are discussed in reviews and reports. Sections are devoted to (1) the modeling of local phenomena and edge effects in solids, (2) stochastic modeling and simulation of fracture toughness, and (3) partitioning strategy and new finite elements. Particular attention is given to global and local finite-element/spectral-boundary-element techniques for failure analysis, simulations of microfracture in metal-matrix composites, fatigue analysis of cracked anisotropic plates under stochastic loading, mathematical modeling for the analysis of nonlinear aircraft dynamics, physical and mathematical modeling of wave propagation in the Ariane 5 VEB structure, partitioning based on symmetry transformations, an FEM approach to adaptive reliability assurance, and time-domain FEMs for the large rotational dynamics of multibody systems.

Noor, Ahmed K.↗
NASA NTRS2005

RSRM TP-H1148 Main Grain Propellant Crack Initiation Evaluation

Pressurized TP-HI 148 propellant fracture toughness testing was performed to assess the potential for initiation of visually undetectable cracks in the RSRM forward segment transition region during motor ignition. Two separate test specimens were used in this evaluation. Testing was performed in cold-gas and hot-fire environments, and under both static and dynamic pressurization conditions. Analysis of test results demonstrates safety factors against initiation of visually undetectable cracks in excess of 8.0. The Reusable Solid Rocket Motor (RSRM) forward segment is cast with PBAN propellant (TP-HI 148) to form T an 1 1-point star configuration that transitions to a tapered center perforated bore (see Figure 1). The geometry of the transition region between the fin valleys and the bore causes a localized area of high strain during horizontal storage. Updated analyses using worst-case mechanical properties at 40 F and improved modeling techniques indicated a slight reduction in safety margins over previous predictions. Although there is no history of strain induced cracks or flaws in the transition region propellant, a proactive test effort was initiated to better understand the implications of the new analysis, primarily the resistance of TP-H1148 propellant to crack initiation' during RSRM ignition.

Earnest, Todd E.↗
NASA NTRSDate not supplied

Modeling of Response of Thermoplastic Composites Under High Energy Impact

This work investigates the response of thermoplastic composites under impact loading. Panels fabricated with the material system under consideration – carbon fiber reinforced low melt semi-crystalline resin TC1225 LMPAEK T700G (T700/LMPAEK) – were subject to impact with an Aluminum projectile, at low and high velocities. At lower velocities, the projectile rebounded from the panel after impact and caused damage e.g. delaminations. Finite element models were developed to model this test using LS-DYNA®, with material model MAT299, a continuum damage model based on the LaRC04 criteria, to capture the dynamic response and damage modes in the T700/LMPAEK panels. Interlaminar delaminations were modeled using the cohesive contact formulation available within LS-DYNA. Previous work by the authors showed that delaminations were consistently underpredicted in size, relative to the test. It was surmised that this was due to effects of strain rate on intralaminar and interlaminar response of the T700/LMPAEK material system. Therefore, the current work is focused on incorporating strain rate effects in modeling the interlaminar response. Rate dependence was incorporated using ‘one-way tie-break contact’ in LS-DYNA, wherein, the Mode-II fracture toughness of the LMPAEK resin, G IIc , was assumed to be an exponential function of the strain rate. In particular, G IIc , was modeled to exponentially decrease at higher strain rates. Models with this form of rate dependence favorably correlated with experimental data regarding delamination extent and rebound velocity, relative to prior models without strain rate effects.

Composite Materials↗
DOE OSTI2022

Implementation and testing of physics-based pulverization model in BISON

This report summarizes lower length scale computational research conducted to improve the pulverization criterion for high-burnup UO 2 fuel in the BISON fuel performance code. This research was sponsored by the NEAMS program during FY22. Efforts to improve the model primarily focus on calculating the current pressure of bubbles in the high-burnup structure (HBS) region, as well as the critical bubble pressure at which pulverization occurs in the HBS. The phase-field model for predicting initial bubble pressure in the HBS was improved by implementing a more realistic model for defect production, and by coupling the phase-field model for inter-granular bubble evolution with the spatially-resolved cluster dynamics code Xolotl to simulate intra-granular fission gas evolution. An evolution equation for current bubble pressure was added to BISON, an improvement over the previous model that assumed that bubble pressure was static following HBS formation. To improve calculations of critical bubble pressure for pulverization, 3-D phase-field fracture simulations were performed, and a function for critical bubble pressure was fit—based on the simulation results—to replace the previous function, which had been determined using 2-D simulations. The impacts of these modifications to the existing pulverization assessment cases will be reported in the forthcoming engineering scale milestone on high-burnup UO 2 pulverization. A poromechanics-based approach was used to include the effect of bubble over pressurization on the stress state of the pellet at the engineering scale, and the initial strategy for integration of the pulverization criterion with pellet-scale mechanical degradation using a smeared cracking model was developed. This report also describes the initial research that was conducted to inform a forthcoming transient fission gas release (tFGR) model in BISON. Focusing on the fission gas release caused by pulverization of the outer pellet rim, a model for the amount of fission gas release was developed as a function of fuel porosity, bubble size, and fragment size. Implementation of this model in BISON and its impact of engineering-scale predictions will also be described in the aforementioned engineering-scale milestone on high-burnup UO 2 pulverization.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2021

Atomistic Mechanics of Torn Back Folded Edges of Triangular Voids in Monolayer WS 2

Triangular nanovoids in 2D materials transition metal dichalcogenides have vertex points that cause stress concentration and lead to sharp crack propagation and failure. Here, the atomistic mechanics of back folding around triangular nanovoids in monolayer WS 2 sheets is examined. Combining atomic-resolution images from annular dark-field scanning transmission electron microscopy with reactive molecular modelling, it is revealed that the folding edge formation has statistical preferences under geometric conditions based on the orientation mismatch. It is further investigated how loading directions and strong interlayer friction, interplay with WS 2 lattice's crack preference, govern the deformation and fracture pattern around folding edges. Finally, these results provide fundamental insights into the combination of fracture and folding in flexible monolayer crystals and the resultant Moiré lattices.

36 MATERIALS SCIENCE↗
NASA NTRS1994

Analysis of the Effects of Surface Pitting and Wear on the Vibrations of a Gear Transmission System

A comprehensive procedure to simulate and analyze the vibrations in a gear transmission system with surface pitting, 'wear' and partial tooth fracture of the gear teeth is presented. An analytical model was developed where the effects of surface pitting and wear of the gear tooth were simulated by phase and magnitude changes in the gear mesh stiffness. Changes in the gear mesh stiffness were incorporated into each gear-shaft model during the global dynamic simulation of the system. The overall dynamics of the system were evaluated by solving for the transient dynamics of each shaft system simultaneously with the vibration of the gearbox structure. In order to reduce the number of degrees-of-freedom in the system, a modal synthesis procedure was used in the global transient dynamic analysis of the overall transmission system. An FFT procedure was used to transform the averaged time signal into the frequency domain for signature analysis. In addition, the Wigner-Ville distribution was also introduced to examine the gear vibration in the joint time frequency domain for vibration pattern recognition. Experimental results obtained from a gear fatigue test rig at NASA Lewis Research Center were used to evaluate the analytical model.

Choy, F. K.↗
DOE OSTI2021

Sulfurized Polyacrylonitrile (SPAN): Changes in Mechanical Properties during Electrochemical Lithiation

Sulfurized polyacrylonitrile (SPAN) is a promising material for stable lithium-sulfur (Li-S) batteries that can potentially satisfy the demand for high-density energy storage devices for electric vehicles (EVs). However, important physical and chemical properties of the SPAN cathode material are not yet well understood. For example, the SPAN mechanical behavior that depends on the structure and chemistry of the material generated during synthesis, and the mechanical response evolution during battery discharge have been scarcely investigated. This work addresses the effects of electrochemical lithiation on the SPAN mechanical integrity via uniaxial tensile loading tests using molecular dynamics with the ReaxFF potential. Here, we evaluate the volume expansion, Young’s modulus, yield strength, and ultimate tensile strength with increasing lithium contents. Our results show how the degree of graphitization of the carbonized skeleton impacts the SPAN ability to withstand the volume expansion-induced structural stresses upon lithiation. We describe the fracture mechanisms and find out a ductility loss with increasing lithium contents

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Coupling Subsurface and Above-Surface Models for Optimizing the Design of Borefields and District Heating and Cooling Systems

Accurate dynamic energy simulation is important for the design and sizing of district heating and cooling systems with geothermal heat exchange for seasonal energy storage. Current modeling approaches in building and district energy simulation tools typically consider heat conduction through the ground between boreholes without flowing groundwater. While detailed simulation tools for subsurface heat and mass transfer exist, these fall short in simulating above-surface energy systems. To support the design and operation of such systems, the study developed a coupled model including a software package for building and district energy simulation, and software for detailed heat and mass transfer in the subsurface. For the first, it uses the open-source Modelica Buildings Library, which includes dynamic simulation models for building and district energy and control systems. For the heat and mass transfer in the soil, it uses the TOUGH simulator. The TOUGH family of codes can model heat and multi-phase, multi-component mass transport for a variety of fluid systems, as well as chemical reactions, in fractured porous media. The study validated the coupled modeling approach by comparing the simulation results with one from the g-function based ground response model. It then looked into effects when the water table and the regional groundwater flow are considered in the ground, from the perspective of heat exchange between borehole and ground, and the electrical consumption of the district heating and cooling systems. To access the simulation models, please find the links in the submission: -- For coupled approach validation: see model Buildings.Fluid.Geothermal.Borefields.Examples.BorefieldsWithTough and Buildings.Examples.DistrictReservoirNetworks.Examples.Reservoir3Variable_TOUGH from the "Modelica Building Library" resource, branch issue1495_tough_interface, commit a2667c0. -- For the study of the effect of water table: see model Buildings.Examples.DistrictReservoirNetworks.Examples.Reservoir3Variable_TOUGH from he "Modelica Building Library" resource, branch issue1495_tough_interface_moreIO, commit 760de49. -- For the study of the effect of regional groundwater flow: see Buildings.Examples.DistrictReservoirNetworks.Examples.Reservoir3Variable_TOUGH from he "Modelica Building Library" resource, branch issue1495_tough_interface_moreIO_3D, commit c2a2d2a. The coupling interface script "GrounResponse.py" can be found from the above links in the folder Buildings/Resources/Python-Sources. Also, the needed files for TOUGH simulation are in the folder Buildings/Resources/Python-Sources/ToughFiles that can be accessed through the above links. A brief description of these files is given below; detailed specifications for the first three files may be found in the TOUGH3 Users Guide (Jung et al., 2018) https://tough.lbl.gov/documentation/tough-manuals/. (1) INCON - initial conditions for each grid block (2) INFILE - main input file with material properties and control parameters (3) MESH - description of the computational grid (4) readsave - Modelica/TOUGH interface program: read the final output of TOUGH simulation after TOUGH time step and prepare for transfer to Modelica for next Modelica time step (5) readsave.inp - input parameters for program readsave (6) writeincon - Modelica/TOUGH interface program: write the output of Modelica after Modelica time step and prepare for transfer to TOUGH as initial conditions for the next TOUGH step (7) writeincon.inp - input parameters for program writeincon

15 GEOTHERMAL ENERGY↗
DOE OSTI2022

Sulfur Biogeochemical Cycling and Redox Dynamics in a Shale-Dominated Mountainous Watershed

Sulfur (S) is an essential macronutrient and important component of the earth’s crust, and its cycling has critical impacts on trace metal mobility, water quality, and human health. Pyrite weathering is the primary pathway by which sulfur enters surface waters. However, biogeochemical cycling of sulfur in soils and the river corridor mediates sulfate exports. In this study, we identified the major forms of sulfur across multiple compartments and scales in a pristine mountainous watershed, including shale bedrock weathering profiles, hillslope soils, and alluvial floodplain sediments, in order to provide insight into biogeochemical sulfur cycling in a hydrologically variable alpine system. X-ray absorption near-edge spectroscopy (XANES) analysis of shale weathering profiles showed clear evidence of pyrite oxidation to sulfate, with large accumulations of intermediate S(0) (20%–53%). Micro-scale XANES showed evidence of reprecipitation of pyrite at fracture surfaces within the permanently saturated zone. Organic sulfur dominated S speciation in shallow hillslope soil and floodplain sediment, with little evidence of reduced inorganic S. However, mackinawite formation, representing active sulfate reduction, was observed in saturated oxbow sediments and saturated weathered shale underlying floodplain sediments. Further evidence of sulfate reduction from aqueous sulfur isotopic analysis was observed in shallow groundwater transects across an Fe-reducing meander, whereas increases in pore water sulfate concentrations implied sulfur oxidation at other locations. Furthermore, the data present an integrated picture of sulfur cycling in a shale-dominated watershed, where riverine sulfate exports are mediated by biological cycling, particularly in redox-stratified and temporally dynamic hyporheic zone sediments.

58 GEOSCIENCES↗
DOE OSTI2022

A phase-field model for quasi-dynamic nucleation, growth, and propagation of rate-and-state faults

Despite its critical role in the study of earthquake processes, numerical simulation of the entire stages of fault rupture remains a formidable task. The main challenges in simulating a fault rupture process include the complex evolution of fault geometry, frictional contact, and off-fault damage over a wide range of spatial and temporal scales. Here, in this paper, we develop a phase-field model for quasi-dynamic fault nucleation, growth, and propagation, which features two standout advantages: (i) it does not require any sophisticated algorithms to represent fault geometry and its evolution; and (ii) it allows for modeling fault nucleation, propagation, and off-fault damage processes with a single formulation. Built on a recently developed phase-field framework for shear fractures with frictional contact, the proposed formulation incorporates rate- and state-dependent friction, radiation damping, and their impacts on fault mechanics and off-fault damage. We show that the numerical results of the phase-field model are consistent with those obtained from well-verified approaches that model the fault as a surface of discontinuity, without suffering from the mesh convergence issue in the existing continuous approaches to fault rupture (e.g., the stress glut method). Further, through numerical examples of fault propagation in various settings, we demonstrate that the phase-field approach may open new opportunities for investigating complex earthquake processes that have remained overly challenging for the existing numerical methods.

58 GEOSCIENCES↗
DOE OSTI2026

A Quantum Mechanical Study of Quartz (101) Interfacial Boundaries

Density functional theory (DFT) calculations were performed on periodic and molecular models to explore the energetics of bonding modes at quartz–quartz interfaces, common grain contacts in sandstones. Four interface types were modeled: H 2 O-mediated, silanol H-bond mediated, O–O peroxide bonds, and siloxane bonds. Each type of interface may exist in the subsurface of the Earth, depending upon water activity, temperature, and pressure, as interfacial structures are stable within DFT molecular dynamics simulations up to 473 K. The results predict interfacial energies SiOSi > SiOOSi > SiOH-6H 2 O > 2SiOH, as expected based on similar bond strengths in other systems. The proposed SiOOSi interface is not generally accounted for in chemomechanical models but could be important in sandstones at depth in the Earth. The implications for intergrain fracturing and H2 generation are discussed.

Hydrogen↗
NASA NTRS2006

Dynamic Crush Characterization of Ice

During the space shuttle return-to-flight preparations following the Columbia accident, finite element models were needed that could predict the threshold of critical damage to the orbiter's wing leading edge from ice debris impacts. Hence, an experimental program was initiated to provide crushing data from impacted ice for use in dynamic finite element material models. A high-speed drop tower was configured to capture force time histories of ice cylinders for impacts up to approximately 100 ft/s. At low velocity, the force-time history depended heavily on the internal crystalline structure of the ice. However, for velocities of 100 ft/s and above, the ice fractured on impact, behaved more like a fluid, and the subsequent force-time history curves were much less dependent on the internal crystalline structure.

Fasanella, Edwin L.↗
NASA NTRS2023

Modeling of Response of Thermoplastic Composites Under High Energy Impact

This work investigates the response of a thermoplastic panel under high energy ballistic impact. The composite material system is a carbon fiber reinforced low melt semi-crystalline resin TC1225 LMPAEK T700G (T700/LMPAEK3). Several high energy dynamic impact tests were performed where an aluminum projectile impacted various panels at different impact velocities. For this work, the test performed at an impact velocity of 73.2 m/s was investigated. The projectile rebounded upon impact, and the damage to the panel was characterized through ultrasonic and CT-scanning. Response of the panel under impact and the associated damage is discussed. Numerical simulation of the impact process was performed using the LS-DYNA® computer code [1] with a new material model MAT_COMPOSITE_DAMAGE_DGD (MAT 299), a modification over MAT 261 material model in terms of an improved representation of damage coupling and additional capability for strain rate effects. Delaminations were modeled using cohesive zone contact formulation in LS-DYNA®, wherein the mixed-mode fracture is captured via the Benzegaggh-Kenane (B-K) mode-dependent fracture energy interpolation law. Simulation of this impact test demonstrates a good match of results in terms of panel deflection and panel-projectile interactions. The overall extent of delaminations was under-predicted by the simulation. This work forms the basis to model tests performed at higher velocities, involving projectile penetration of panel.

Composite Materials↗