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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 109 records · Page 6
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Phase-field modeling of thermally-grown oxide and damage evolution in environmental barrier coatings

Silicon carbide-based ceramic matrix composites protected by environmental barrier coatings (EBCs) present a promising materials solution for next-generation gas turbines. Developing more robust and efficient EBCs is therefore of significant technological importance. During the service in high-temperature oxidative environments, there is a thermally grown oxide (TGO) layer, spontaneously formed in the EBC system. TGO is recognized as a critical factor for the degradation and failure of EBCs, yet the detailed mechanisms of TGO growth and its effect on EBC failure remain unclear. In this study we develop a comprehensive chemo-mechano-phase-field model to simulate growth of the TGO in EBCs, factoring in creep and deformation, and especially the cracking behaviors. The volume expansion due to TGO growth and the resulting large inelastic deformation are addressed by using our recently developed, so-called incremental realization of inelastic deformation (IRID) algorithm, in combination with an adapted Hu-Chen spectral solver for elasticity. Simulations of TGO growth are performed considering different growth modes of TGOs determined mainly by the ratio of oxidant permeability in the topcoat to that in the TGO itself. Large-scale three-dimensional (3D) simulations are performed to model the formation of interconnecting vertical/channel cracks (often called ‘mud cracks’). The simulated crack morphology are in excellent agreement with the experimental observations from the literature. The simulations also provide insights into the cracking of EBCs and its dependence on the structure and constituent properties of the coating system. Furthermore, these results demonstrate the developed damage model can be a useful tool for design of more durable EBCs.

Cracking↗
DOE OSTI2023

Topology-enhanced mechanical stability of swelling nanoporous electrodes

Abstract Materials like silicon and germanium offer a 10-fold improvement in charge capacity over conventional graphite anodes in lithium-ion batteries but experience a roughly threefold volume increase during lithiation, which challenges ensuring battery integrity. Nanoporous silicon, created by liquid-metal-dealloying, is a potentially attractive anode design to mitigate this challenge, exhibiting both higher capacity and extended cycle lifetimes. However, how nanoporous structures accommodate the large volume change is unknown. Here, we address this question by using phase-field modeling to produce nanoporous particles and to investigate their elastoplastic swelling behavior and fracture. Our simulations show that enhanced mechanical stability results from the network topology consisting of ligaments connected by bulbous, sphere-like nodes. The ligaments forcefully resist elongation while the nodes, behaving like isolated spherical particles, experience large stresses driving fracture. However, being smaller compared to a sphere of the same volume as the entire nanoporous particle, the nodes are more protected against fracture.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Enabling Multi-Material Structures of Co-Based Superalloy Using Laser Directed Energy Deposition Additive Manufacturing

Cobalt superalloys such as Tribaloys are widely used in environments that involve high temperatures, corrosion, and wear degradation. Additive manufacturing (AM) processes have been investigated for fabricating Co-based alloys due to design flexibility and efficient materials usage. AM processes are suitable for reducing the manufacturing steps and subsequently reducing manufacturing costs by incorporating multi-materials. Laser directed energy deposition (laser DED) is a suitable AM process for fabricating Co-based alloys. T800 is one of the commercially available Tribaloys that is strengthened through Laves phases and of interest to diverse engineering fields. However, the high content of the Laves phase makes the alloy prone to brittle fracture. In this study, a Ni-20%Cr alloy was used to improve the fabricability of the T800 alloy via laser DED. Different mixture compositions (20%, 30%, 40% NiCr by weight) were investigated. The multi-material T800 + NiCr alloys were heat treated at two different temperatures. These alloy chemistries were characterized for their microstructural, phase, and mechanical properties in the as-fabricated and heat-treated conditions. SEM and XRD characterization indicated the stabilization of ductile phases and homogenization of the Laves phases after laser DED fabrication and heat treatment. In conclusion, the NiCr addition improved the fabricability and structural integrity of the T800 alloy.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Phase instability-coupled fracture behavior in garnet LLZO solid electrolytes: a machine learning-enabled atomistic study

Fracture in the garnet-type solid electrolyte Li 7 La 3 Zr 2 O 12 (LLZO) poses a critical threat to both the performance and safety of solid-state batteries. To unravel the coupled chemomechanical processes that govern fracture in LLZO under external loading, we carry out large-scale molecular-dynamics simulations with a validated machine-learning force field. Our results demonstrate that triaxial stresses at crack flanks trigger a localized cubic-to-tetragonal phase transformation, which is accompanied by Li-ion rearrangement. The emergent tetragonal domains feature lattice contraction normal to the fracture plane, imposing coherent misfit strains that provide an additional driving force for further crack propagation. Crucially, introducing Li deficiencies stabilizes the cubic phase, postponing the phase transition and thereby delaying fracture initiation. These findings highlight the role of intrinsic phase instability in dictating LLZO's fracture resistance and its critical connection to local Li concentration. This chemomechanical coupling points toward targeted strategies to enhance the mechanical robustness of garnet electrolytes, including tuning Li content, ensuring dopant homogeneity, and refining processing protocols.

Materials science↗
DOE OSTI2021

Scale-bridging with the extended/generalized finite element method for linear elastodynamics

This paper presents an extended/generalized finite element method for bridging scales in linear elastodynamics in the absence of scale separation. More precisely, the GFEMgl framework is expanded to enable the numerical solution of multiscale problems through the automated construction of specially-tailored shape functions, thereby enabling high-fidelity finite element modeling on simple, fixed finite element meshes. Furthermore, this introduces time-dependencies in the shape functions in that they are subject to continuous adaptation with time. The temporal aspects of the formulation are investigated by considering the Newmark-β time integration scheme, and the efficacy of mass lumping strategies is explored in an explicit time-stepping scheme. This method is demonstrated on representative wave propagation examples as well as a dynamic fracture problem to assess its accuracy and flexibility.

36 MATERIALS SCIENCE↗
DOE OSTI2026

The Effects of Realistic Impact-processed Asteroid Topology on Atmospheric Airbursts

When small asteroids (∼10–200 m) enter Earth’s atmosphere they can break up before hitting the ground, releasing a considerable amount of energy in what is known as an atmospheric airburst. To date, numerous studies have examined how an asteroid’s strength, size, shape, and entry characteristics affect the breakup process; but few have assessed the effects of heterogenous internal topologies. We present a two-step high-fidelity simulation approach, which we use to model the atmospheric breakup of asteroids with realistic impact-processed internal topologies and their associated ground effects. In the first step, we model the asteroid as it is impacted to generate an “impact-processed” topology. We then map the resulting fractures (i.e., damage field) from that simulation to the initial state of an atmospheric breakup simulation. For both phases, we use the smoothed particle hydrodynamics code Spheral++. As a demonstrative example, we apply our new simulation pipeline to a Tunguska-scale impactor (50 m diameter, 20 km s −1 entry velocity, and 45° angle) in a case study comparing impact-processed and fully intact asteroids in both planar 2D and full 3D. For sufficiently strong asteroids, we find that impact processing generally causes the asteroid to break up at higher altitudes. We also observe that impact-processed asteroids break up into smaller fragments than objects with equivalent properties that have not been impact-processed.

Astronomy and AstroPhysics↗
DOE OSTI2020

An extended/generalized phase-field finite element method for crack growth with global-local enrichment

In this paper, an extended/generalized finite element method (XFEM/GFEM) for simulating quasistatic crack growth based on a phase-field method is presented. The method relies on approximations to solutions associated with two different scales: a global scale, that is, structural and discretized with a coarse mesh, and a local scale encapsulating the fractured region, that is, discretized with a fine mesh. A stable XFEM/GFEM is employed to embed the displacement and damage fields at the global scale. The proposed method accommodates approximation spaces that evolve between load steps, while preserving a fixed background mesh for the structural problem. In addition, a prediction-correction algorithm is employed to facilitate the dynamic evolution of the confined crack regions within a load step. Several numerical examples of benchmark problems in two- and three-dimensional quasistatic fracture are provided to demonstrate the approach.

multiscale↗
DOE OSTI2023

HFTS-1 (Final Report)

Despite the long history of hydraulic fracturing, the optimal number of fracturing stages during multi-stage fracture stimulation in horizontal wells can be a complex subject. In addition to the increased expense of multistage fracturing in horizontal wells, increasing the number of fracturing stages does not always correlate with a commensurate increase in production. The problem is the application of a uniform fracture stimulation design to all stages with no consideration for geological variations along the wellbore. The result is an inefficient use and costly waste of energy and water. Optimization of the fracturing process requires an understanding of the cause-and-effect relationship between fracturing parameters and local geological properties at a given location along the wellbore. Realizing that the generalized rock mechanics theories and hypotheses are not truly applicable to fractured and laminated shales, quantifiable impacts of a shale’s geomechanical and depositional features are a prerequisite for design and implementation of optimized hydraulic fractures. The overarching goal of this project is to understand and define the relationships of shale geology and fracture dynamics using detailed field data that includes coring of the fracture domain. Finally, resource recovery from shale formations is estimated to be less than fifteen percent. Research proposed in this project will establish the foundations for investigating enhanced recovery techniques for increased resource recovery in existing fracture treated wells. Natural gas as an EOR fluid is in the initial stages of being used broadly in the oil and gas industry and as such, many aspects of the process need to be researched and addressed prior to widespread acceptance. In addition, re-fracturing techniques, particularly using cemented liners also need to be further investigated. This project explores several of these EOR techniques in greater detail, not just at the theoretical level, but through actual field test sites. This report delves into the research program, identified tasks, several studies, observations, results, and conclusions under the Hydraulic Fracturing Test Site (HFTS) project. This test project is subdivided into three distinct phases and each phase is discussed in detail under separate sections. The original test site for Phase 1 as well as the Phase 2 site are in Midland Basin in Texas and operated by Laredo Petroleum. In the first two phases, the program targeted the Wolfcamp formation in Midland Basin. Phase 3 of the study targeted the EagleFord play in South Texas with Devon Energy as the operator. Significant conclusions from this study include: 1) lateral and vertical fracture growth mapping as well as proppant transport behavior, 2) Use of field gas and its applicability for huff n puff EOR injection in the Midland Basin, 3) Development and validation of proppant log, both at core scale as well as in-fill well implementation by analyzing drilling mud return samples, 4) Applicability of liner refracturing including best practices for enhanced unit level productivity. This report will detail all these studies as well as technical results and conclusions from said studies. These include general subsurface characterization work, completion designs as implemented, studies looking at fracture geometry, high resolution microseismic study, advanced crosswell strain mapping studies including drainage characterization, core characterization results, proppant analysis (core and observation wells), geochemistry, etc. to name a few.

02 PETROLEUM↗
DOE OSTI2024

Development of Ti 3 SiC 2 MAX phase tubular structures for solar receiver applications

Solar receiver tubes are key components of concentrating solar-thermal power (CSP) systems that harvest solar energy. For better efficiency, the Gen3 CSP receivers, which collect heat into a heat transfer fluid, require a temperature exceeding 700 °C during operation and need to perform under extreme conditions of high temperature and high thermal stress. Operators are seeking CSP designs using new high-temperature structural materials with high thermal conductivity and high creep resistance to achieve a design life of 30 years and thus help recover the plant capital cost sooner. MAX phase materials, which consist of an early transition metal element, an A-group element, and carbon or nitrogen, are expected to exhibit high creep resistance as well as high fracture toughness. Here, in this paper, we describe fabricating both (1) dense Ti 3 SiC 2 MAX phase disks and (2) short-length tubes using field-assisted sintering technology (FAST). First, the disk samples that we fabricated are fully dense and contain ≈90 % Ti 3 SiC 2 MAX phase materials and ≈10 % TiC phase materials. We determined a flexure strength of 519 ± 32 MPa by conducting a four-point bending test at room temperature with rectangular bar samples of ≈100 % density. The thermal conductivity of the Ti 3 SiC 2 MAX phase samples, measured by light flashing analysis, decreases linearly from a value of 41 W . m -1 . K -1 at room temperature to a value of 36 W . m -1 . K -1 at 650 °C. A solar reflectance measurement of the Ti 3 SiC 2 MAX phase revealed that, temperature increases from 400 to 1400 °C, thermal emittance increases from 0.39 to 0.49, while selectivity decreases from 1.8 to 1.4, respectively. Whereas the surface oxidized MAX phase samples after 100 h exposure to air at 1000 °C exhibit that of SiC. Next, we discuss fabrication of the crack-free Ti 3 SiC 2 MAX phase tubular structures accomplished by using FAST processing in graphite bedding. A Ti 3 SiC 2 MAX phase content of > 95 % with traceable ≈3% remaining TiC phase and ≈15 % porosity were demonstrated after high-temperature annealing. An average fracture strength of ≈250 MPa was determined with Ti 3 SiC 2 MAX phase tubes of ≈85 % density by diametral compression testing at room temperature. Our work demonstrated that using FAST processing to produce Ti 3 SiC 2 MAX phase tubular structures for CSP receiver applications is a viable approach.

14 SOLAR ENERGY↗
DOE OSTI2024

Fracture Dynamics in Silicon Anode Solid-State Batteries

Solid-state batteries (SSBs) with silicon anodes could enable improved safety and energy density compared to lithium-ion batteries. However, degradation arising from the massive volumetric changes of silicon anodes during cycling is not well understood in solid-state systems. Here, we use operando X-ray computed microtomography to reveal micro- to macro-scale chemo-mechanical degradation processes of silicon anodes in SSBs. Mud-type channel cracks driven by biaxial tensile stress form across the electrode during delithiation. We also find detrimental cracks at the silicon/ solid electrolyte interface that form due to local reaction competition between neighboring domains of different sizes. Continuum phase-field damage modeling quantifies stress-driven channel cracking and shows that the lithiated silicon stress state is critical for determining the extent of interfacial fracture. This work reveals the mechanisms that govern SSBs compared to conventional lithium-ion batteries and provides guidelines for engineering chemomechanically resilient electrodes for high-energy batteries.

25 ENERGY STORAGE↗
DOE OSTI2025

The Alamo multiphysics solver for phase field simulations with strong-form mechanics and block structured adaptive mesh refinement

Alamo is a high-performance scientific code that uses block-structured adaptive mesh refinement to solve such problems as: the ignition and burn of solid rocket propellant, plasticity, damage and fracture in materials undergoing loading, and the interaction of compressible flow with eroding solid materials. Alamo is powered by AMReX, and provides a set of unique methods, models, and algorithms that enable it to solve solid-mechanics problems (coupled to other physical behavior such as fluid flow or thermal diffusion) using the power of block-structured adaptive mesh refinement.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Utah FORGE 2-2446: Closing the Loop Between In-situ Stress Complexity and EGS Fracture Complexity - Workshop Presentation

This is a presentation on the Closing the Loop Between In-situ Stress Complexity and EGS Fracture Complexity project by Lawrence Livermore National Laboratory, presented by Dr. Matteo Cusini. The project's objective was to employ a combination of high-fidelity simulations and true-triaxial block fracturing tests at high temperature to explore the intricate relationship between in-situ stress and hydraulic fracture patterns and better characterize the in-situ stress at Utah FORGE. This presentation was featured in the Utah FORGE R&D Annual Workshop on September 7, 2023. The workshop provided a valuable opportunity to explore the progress made in each of the 17 Research and Development projects funded under Solicitation 2020-1 which aim to enhance our understanding of the crucial factors influencing the development of Enhanced Geothermal Systems (EGS) reservoirs and resources.

15 GEOTHERMAL ENERGY↗
DOE OSTI2020

Assessing mechanical response of CO 2 storage into a depleted carbonate reef using a site-scale geomechanical model calibrated with field tests and InSAR monitoring data

Geomechanical risks of injection have raised concerns regarding secure CO 2 storage. In this work, a combined monitoring and modeling approach is used to assess the stress changes and surface uplift associated with CO 2 injection into a depleted carbonate reef of the Michigan basin. A site-scale geomechanical model is built by assigning mechanical properties of formations using well-log and experimental data. Gravity load is applied to the model to estimate the vertical component of stress as well as different lateral boundary displacement scenarios to estimate horizontal stresses. We used a poroelastic pressure-dependent model (instead of a linear elastic mechanical earth model) to calibrate initial stresses using hydraulic fracture test data measured at depleted reservoir status. Multi-phase fluid flow-geomechanical simulations are performed to estimate the poroelastic response during (1) primary depletion (2) field-scale CO 2 injection phase (3) a hypothetical forecast scenario in which well bottom hole pressure (BHP) reach 45000 KPa. The predicted surface uplift is less than 1 mm at the end of the field-scale CO 2 injection phase which is in good agreement with Interferometric Synthetic Aperture Radar (InSAR) uplift measurement. Although the InSAR data shows an insignificant uplift, hydromechanical modeling of injection shows that CO 2 injection still causes reservoir deformation emphasizing the role of carbonate overburden and reservoir formation mechanical properties and limited size of reef on diminishing the surface deformation. Modeling indicates poroelastic response of caprock matters to estimate uplift. The lower permeability of the top two layers provides additional barrier to large uplift. Also, history of subsidence due to production should be accounted to predict uplift due to a follow up injection correctly. This report shows the significance of combining a calibrated geomechanical model with field measured stresses and monitoring data to be used as a tool to ensure the safety of CO 2 storage.

42 ENGINEERING↗
DOE OSTI2023

Nondestructively Visualizing and Understanding the Mechano-Electro-chemical Origins of “Soft Short” and “Creeping” in All-Solid-State Batteries

All-solid-state Li-metal batteries (ASLMBs) represent a significant breakthrough in the quest to overcome limitations associated with traditional Li-ion batteries, particularly in energy density and safety aspects. However, widespread implementation is stymied due to a lack of profound understanding of the complex mechano-electro-chemical behavior of Li metal in the ASLMBs. Herein, operando neutron imaging and X-ray computed tomography (XCT) are leveraged to nondestructively visualize Li behaviors within ASLMBs. This approach offers real-time observations of Li evolutions, both pre- and post- occurrence of a “soft short”. The coordination of 2D neutron radiography and 3D neutron tomography enables charting of the terrain of Li metal deformation operando. Concurrently, XCT offers a 3D insight into the internal structure of the battery following a “soft short”. Despite the manifestation of a “soft short”, the persistence of Faradaic processes is observed. To study the elusive “soft short”, phase field modeling is coupled with electrochemistry and solid mechanics theory. The research unravels how external pressure curbs dendrite growth, potentially leading to dendrite fractures and thus uncovering the origins of both “soft” and “hard” shorts in ASLMBs. Furthermore, by harnessing finite element modeling, it dive deeper into the mechanical deformation and the fluidity of Li metal.

25 ENERGY STORAGE↗
DOE OSTI2023

MEMPHIS (Mesoscle Multiphysics Phase Field Simulator v.0

SAND2024-01427O Mesoscale Multiphysics Phase Field Simulator (MEMPHIS) is used for solving interfacial problems and can be applied to many evolutionary problems. Some examples are solidification dynamics, viscous fingering, fracture mechanics, hydrogen embrittlement, vesicle dynamics, electro-mechanical degradation of batteries, aging of microstructures, and segregation. MEMPHIS is written in Fortran 90 in a modular fashion, where model and numerical solvers are decoupled from one another. Sandia National Laboratories is a multimission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy’s National Nuclear Security Administration under contract DE-NA0003525.

Dingreville, Remi↗
DOE OSTI2020

Crack nucleation and growth during dynamic indentation of chemically-strengthened glass

Dynamic point impact loading is a primary cause of fracture of glass screens on mobile devices. An improved understanding of crack initiation and evolution under high-speed indentation could contribute to the development of materials with better performance, but experimental observations are challenging due to the short timescales and limited depth-of-field of optical microscopy. To address this need, we have observed fracture of a chemically-strengthened glass during dynamic indentation using in situ x-ray phase-contrast imaging (XPCI). Median cracks initiate below the surface of the glass, at a depth approximately corresponding to the depth at which the surface residual compressive stress diminishes to zero. These cracks initially propagate at ~10ms –1 , rapidly accelerating to > 100ms –1 . We also observe some evidence for rate-dependent behavior, in that indentation at the lowest rates studied here (below about ~0.15ms –1 ) fails to initiate cracks regardless of the depth of the indentation (up to 18μm), while indentation at higher rates produces median cracks that either arrest or cause complete fracture, depending on the depth of indentation.

36 MATERIALS SCIENCE↗
DOE OSTI2023

CO 2 -Responsive Fracturing Fluids for Enhanced Geothermal Systems (Final Report)

Our group has recently developed StimuFrac, a non-toxic stimuli-responsive fracturing fluid consisting of a CO 2 -reactive polymer which has shown at the lab-scale to consistently fracture rock cores at significantly lower net pressures in a range of representative geothermal pressure/temperature conditions. However, until now the mechanism/s responsible for more effective fracturing, of critical importance to optimize fracturing performance as well as strategize injection methodologies for field deployment, was not understood. In this document, we report (1) on the two main mechanisms responsible for fracturing rock at lower net pressures with StimuFrac; (2) the phase behavior of StimuFrac/CO 2 under geothermal wellbore conditions; and (3) based on high-temperature true triaxial stimulations, detailed evidence that StimuFrac/CO 2 is the best performing stimulation fluid under EGS T/P conditions as compared to water, waterless CO 2 , and CO 2 /water fracturing fluids. This is because i) it requires significantly lower volumes of CO 2 due to its reduced leak off into the formation by the crosslinked polymer solution; ii) large fractures can be generated reproducibly at both low and high CO 2 injection flow rates, and iii) the reversible (previously reported) viscosity increase of StimuFrac could be beneficial to transport proppants when they become available for EGS. These results were particularly evident for hot nearly dry rock as well as partially and nearly fully water-saturated granitic rock. GTO requires StimuFrac to be evaluated in fully water-saturated rock to determine whether the above-described performance applies under these conditions. Since (1) GTO considers there is no enough evidence for Sa different StimuFrac formulation to work below 90C (where full water-saturation in an open system is possible) and (2) no polyaxial loading frame larger than a few centimeters that can do hydraulic fracturing tests while maintaining the rock sample fully saturated with water at 200 C exists; PNNL concludes that the only way to determine if StimuFrac represents an advanced fracturing fluid alternative for EGS, is to perform a stimulation in an actual EGS reservoir.

15 GEOTHERMAL ENERGY↗
DOE OSTI2023

Engineering the fracture resistance of 2H-transition metal dichalcogenides using vacancies: An in-silico investigation based on HRTEM images

Vacancy engineering of 2H-transition metal dichalcogenides (2H-TMDs) has recently attracted great attention due to its potential to fine-tune the phonon and opto-electric properties of these materials. From a mechanical perspective, this symmetry-breaking process typically reduces the overall crack resistance of the material and adversely affects its reliability. However, vacancies can trigger the formation of heterogeneous phases that synergistically improve fracture properties. In this study, using MoSe2 as an example, we characterize the types and density of vacancies that can emerge under electron irradiation and quantify their effect on fracture. Molecular dynamic (MD) simulations, employing a re-parameterized Tersoff potential capable of accurately capturing bond dissociation and structural phase changes, reveal that isolated transition metal monovacancies or chalcogenide divacancies tend to arrest the crack tip and hence enhance the monolayer toughness. In contrast, isolated chalcogenide monovacancies do not significantly affect toughness. The investigation further reveals that selenium vacancy lines, formed by high electron dose rates, alter the crack propagating direction and lead to multiple crack kinking. Using atomic displacements and virial stresses together with a continuum mapping, displacement, strain, and stress fields are computed to extract mechanistic information, e.g., conditions for crack kinking and size effects in fracture events. The study also reveals the potential of specific defect patterns, “vacancy engineering,” to improve the toughness of 2H-TMDs materials.

36 MATERIALS SCIENCE↗