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At least 973 records · Page 54

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DOE OSTI2019

Evaluation of a thermomechanical model for prediction of residual stress during laser powder bed fusion of Ti-6Al-4V

The build-up of residual stresses in a part during laser powder bed fusion provides a significant limitation to the adoption of this process. These residuals stresses may cause a part to fail during a build or fall outside the specified tolerances after fabrication. In the present work a thermomechanical model is used to simulate the build process and calculate the residual stress state for Ti–6Al–4V specimens built with continuous and island scan strategies. A layer agglomeration, or lumping, approach is used to speed up the computations. A material model is developed to naturally capture the strain-rate dependence and annealing behavior of Ti–6Al–4V at elevated temperatures. Conclusions from the thermomechanical simulations showed good agreement with synchrotron X-ray diffraction measurements used to determine the residual elastic strains in these parts. Yet, the experimental measurements showed higher residual strains for the specimen built with an island scan strategy; a trend not fully captured by the simulations. Parameter studies were performed to fully understand the advantages and limitations of the current simulation methodology. Reasons for both the computational and experimental findings are discussed.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Probing solid-state reaction through microstrain: A case study on synthesis of LiCoO 2

Solid-state reaction has been widely adopted as a low-cost and scalable approach to synthesize inorganic materials for industrial applications. However, a special caution must be paid to carefully control the synthesis condition in order to obtain final products with desired structure and physical/chemical properties. In this work, LiCoO 2 was investigated as a model material to illustrate the complexity of the solid-state reaction, as well as its condition control. Taking the advantage of the high flux and high penetration capability of synchrotron X-ray source, in-situ high-energy X-ray diffraction was deployed to investigate the structural evolution of materials during the solid-state reaction while ex-situ high-resolution X-ray diffraction was utilized to quantify the residual microstrains of LiCoO 2 . It is shown that the microstrain is a sensitive indicator to probe the completeness of the solid-state reactions, and that it also provides a more quantitative way to establish the structure-property relationship of materials. It can serve as a sensitive indicator for the rational design of synthesis process for functional materials.

25 ENERGY STORAGE↗

NASA NTRS1982

Fracture and crack growth in orthotropic laminates. Part 1: Analysis of a hybrid, unidirectional laminate with damage

The fracture behavior of unifirectional hybrid (buffer strip) composite laminates is studied. Three particular solutions are discussed: (1) broken fibers in a unidirectional half plane; (2) adjoined half planes of different fiber and matrix properties and (3) the solution of two half planes bounding a third distinct region of finite width. This finite width region represents a buffer strip and the potential of this strip to arrest a crack that originates in one of the half planes is investigated. The analysis is based on a materials modeling approach using the classical shear lag assumption to described the stress transfer between fibers. Explicit fiber and matrix properties of the three regions are retained and changes in the laminate behavior as a function of the relative material properties, buffer strip width and initial crack length are discussed.

Goree, J. G.↗

NASA NTRS1983

Analysis of a hybrid, uni-directional laminate with damage

The fracture behavior of hybrid (buffer strip) laminated composites is predicted by a novel method in terms of material properties, geometry, and internal damage. Attention is given to the cases of broken fibers in a unidirectional half-plane, adjoined half-planes having different fiber and matrix properties, and the solution of two half-planes bounding a third, distinct region of finite width. The analysis is based on a materials modeling approach using the classical shear-lag assumption to represent the stress transfer between fibers. Explicit fiber and matrix properties of the three regions are retained, and changes in the laminate behavior as a function of the material properties, buffer strip width and initial crack length are discussed.

Goree, J. G.↗

DOE OSTI2020

Argonne’s global critical materials agent-based model (GCMat)

Several studies have identified rare earths as critical materials. Although reasonably abundant in the Earth’s crust, rare earths typically occur in low concentrations of mined ores. Processes for recovering rare earth concentrates from these ores are complex and capital intensive. Further, lead times for deposit development, licensing, and construction are long, with reports of 10- 15 years. China is a major player in the rare earths supply chain, both in production capacity and technology innovation. In 2017, China supplied more than 80% of global rare earth oxide demand. Rare earth elements (REEs) have unique magnetic, catalytic, and phosphorescent properties that significantly improve performance of a wide range of technologies. These technologies span aerospace, energy, telecommunications, electronics, transportation, defense, and other diverse applications. Consequently, disruptions in rare earth supply can have a significant societal impact. Estimating that impact requires understanding of the dynamics across the supply chain, from rare earth oxide extraction to end use application. This report documents Argonne’s Global Critical Materials model (GCMat), first described by Riddle et al. 2015. GCMat provides capabilities to explore supply chain dynamics and uncertainty under scenarios of demand growth or shrinkage, technology adoption, supply disruptions, and trade policies and mitigation strategies of new supply sources, product substitution, consumer thrifting, and stockpiling. Supply chain participants from rare earth mining through final demand are modeled as interacting agents who make market decisions independently as time progresses. Since the version documented in Riddle et al. 2015, GCMat has been expanded to cover additional REEs, derived products and supply chains that use these REEs, and includes new agent behaviors and modeling capabilities. Section 2 provides a summary of the GCMat model design, including the structure of the model and key assumptions, section 3 summarizes methods used for model calibration and sensitivity analysis, and section 4 provides examples of model results.

36 MATERIALS SCIENCE↗

NASA NTRSDate not supplied

Downfolding Complex Materials Problems Onto Model Hamiltonians for Quantum Computers

Simulating the properties of quantum materials is expected to be one of the exciting applications for quantum computers and where we hope to see advantages over classical hardware. The complexity of ab initio Hamiltonians describing the physics of application-relevant materials places them beyond the realm of possibility for solution on near-term hardware with a limited number of qubits. Various Hamiltonian approximations, including Hamiltonian downfolding, offers a possibility towards simulating complex materials on near-term hardware. This is accomplished by approximating the relevant physics of a given material through their representation by simpler model Hamiltonians, such as the Hubbard Hamiltonian or extensions of it. Here we employ a well-defined first-principles methodology for deriving downfolded multi-band extended Hubbard Hamiltonians of materials, capturing strong electronic correlation and electron-phonon coupling, based on the formalism of Wannier functions and the calculation of the screened Coulomb interaction. We demonstrate for a variety of systems that quantum simulation of these downfolded Hamiltonians reproduces key properties, thus establishing downfolding as a promising route to achieve near-term simulation of application-relevant systems on quantum hardware.

Antonios Markos Alvertis↗

NASA NTRSDate not supplied

Downfolding complex materials problems onto model Hamiltonians for quantum computers

Antonios M. Alvertis↗

NASA NTRS2004

Application of Non-Deterministic Methods to Assess Modeling Uncertainties for Reinforced Carbon-Carbon Debris Impacts

The Space Shuttle Columbia Accident Investigation Board (CAIB) made several recommendations for improving the NASA Space Shuttle Program. An extensive experimental and analytical program has been developed to address two recommendations related to structural impact analysis. The objective of the present work is to demonstrate the application of probabilistic analysis to assess the effect of uncertainties on debris impacts on Space Shuttle Reinforced Carbon-Carbon (RCC) panels. The probabilistic analysis is used to identify the material modeling parameters controlling the uncertainty. A comparison of the finite element results with limited experimental data provided confidence that the simulations were adequately representing the global response of the material. Five input parameters were identified as significantly controlling the response.

Lyle, Karen H.↗

DOE OSTI2019

Predictors of Recurrent Biliary Obstruction Following Percutaneous Uncovered Metal Stent Insertion in Patients with Distal Malignant Biliary Obstruction: An Analysis Using a Competing Risk Model

Objective: To evaluate predictive factors of recurrent biliary obstruction (RBO) following percutaneous uncovered metal stent placement for unresectable distal malignant biliary obstruction (MBO) by using a competing risk model. Materials and Methods: Between March 2012 and March 2016, 119 patients underwent percutaneous uncovered metal stent placement with distal MBO at our institution. Univariate and multivariate analyses were conducted to identify the prognostic factors for RBO using a competing risk model. Results: The median overall survival period was 170 days (range 19–775 days). Recurrent biliary obstruction before death was observed in 34 patients (28.6%). The 3-, 6-, and 12-month cumulative incidences of RBO were 14.3%, 21.0%, and 27.7%, respectively. A multivariate analysis indicated that ampullary carcinoma compared with metastatic carcinoma (hazard ratio [HR] = 4.86; 95% confidence interval [CI], 1.74–13.54; P = 0.003) and a stent insertion above the sphincter of Oddi (HR 2.49; 95% CI, 1.11–5.62; P = 0.028) were the independent risk factors for RBO when we considered death to be a competing risk. Conclusion: Ampullary carcinoma and stent insertion above the sphincter of Oddi were risk factors for RBO in these patients who received percutaneous transhepatic stent placement.

62 RADIOLOGY AND NUCLEAR MEDICINE↗

DOE OSTI2017

Corrosion of Structural Materials for Advanced Supercritical Carbon- Dioxide Brayton Cycle

The supercritical carbon-dioxide (referred to as SC-CO 2 hereon) Brayton cycle is being considered for power conversion systems for a number of nuclear reactor concepts, including the sodium fast reactor (SFR), fluoride saltcooled high temperature reactor (FHR), and high temperature gas reactor (HTGR), and several types of small modular reactors (SMR). The SC-CO 2 direct cycle gas fast reactor has also been recently proposed. The SC-CO 2 Brayton cycle (discussed in Chapter 1) provides higher efficiencies compared to the Rankine steam cycle due to less compression work stemming from higher SC-CO 2 densities, and allows for smaller components size, fewer components, and simpler cycle layout. For example, in the case of a SFR using a SC-CO 2 Brayton cycle instead of a steam cycle would also eliminate the possibility of sodium-water interactions. The SC-CO 2 cycle has a higher efficiency than the helium Brayton cycle, with the additional advantage of being able to operate at lower temperatures and higher pressures. In general, the SC-CO 2 Brayton cycle is well-suited for any type of nuclear reactor (including SMR) with core outlet temperature above ~ 500°C in either direct or indirect versions. In all the above applications, materials corrosion in high temperature SC-CO 2 is an important consideration, given their expected lifetimes of 20 years or longer. Our discussions with National Laboratories and private industry early on in this project indicated materials corrosion to be one of the significant gaps in the implementation of SC-CO 2 Brayton cycle. Corrosion can lead to a loss of effective load-bearing wall thickness of a component and can potentially lead to the generation of oxide particulate debris which can lead to three-body wear in turbomachinery components. Another environmental degradation effect that is rather unique to CO 2 environment is the possibility for simultaneous occurrence of carburization during oxidation of the material. Carburization can potentially lead to embrittlement of structural alloys in SC-CO 2 Brayton cycle. An important consideration in regards to corrosion is that the temperatures can vary widely across the various sections of the SC-CO 2 Brayton cycle, from room temperature to 750°C, with even higher temperatures being desirable for higher efficiencies. Thus the extent of corrosion and corrosion mechanisms in various components and SC-CO 2 Brayton cycle will be different, requiring a judicious selection of materials for different sections of the cycle. The goal of this project was to address materials corrosion-related challenges, identify appropriate materials, and advance the body of scientific knowledge in the area of high temperature SC-CO 2 corrosion. The focus was on corrosion of materials in SC-CO 2 environment in the temperature range of 450°C to 750°C at a pressure of 2900 psi for exposure duration for up to 1000 hours. The Table below lists the materials tested in the project. The materials were selected based on their high temperature strength, their code certification status, commercial availabilities, and their prior or current usage in the nuclear reactor industry. Additionally, pure Fe, Fe-12%Cr, and Ni-22%Cr were investigated as simple model materials to more clearly understand corrosion mechanisms. This first phase of the project involved testing in research grade SC-CO 2 (99.999% purity). Specially designed autoclaves with high fidelity temperature, pressure, and flow control capabilities were built or modified for this project.

36 MATERIALS SCIENCE↗

NASA NTRS1983

Shear-lag analysis of a hybrid, unidirectional composite with fiber damage

Development of a method of analysis capable of predicting accurately the fracture behavior of unidirectional hybrid (buffer strip) composite laminates was studied. Three particular solutions are discussed in detail: broken fibers in a unidirectional half-plane; adjoined half planes of different fiber and matrix properties; and the solution of two half planes bounding a third distinct region of finite width. This finite width region represents a buffer strip and primary attention is given to the potential of this strip to arrest a crack that originates in one of the half planes. A materials modeling approach using the classical shear lag assumption to describe the stress transfer between fibers was analyzed. Explicit fiber and matrix properties of the three regions are retained, and changes in the laminate behavior as a function of the relative material properties, buffer strip width, and initial crack length are discussed.

Goree, J. G.↗

DOE OSTI2022

Application of BISON to UO 2 MiniFuel fission gas release analysis

There has been a recent push to accelerate fuel qualification by developing revolutionary capabilities to reduce irradiation periods, and thereby, reduce the time required to qualify a new fuel system. One such capability is the MiniFuel irradiation capsule designed to miniaturize fuel samples and irradiate “mini” fuel samples under isothermal temperature conditions. MiniFuel allows steady-state irradiations to decouple the traditionally coupled fission rate (i.e., power) and temperature parameters to understand and generate microstructures observed in fuel operated in a commercial reactor. Furthermore, this process offers the possibility to gather in situ data as well as postirradiation or transient data such as thermal conductivity, specific heat, fission gas diffusion and release, etc. However, accelerating fuel qualification is not solely reliant on generating large amounts of data but also on developing an informed test matrix designed to rapidly generate impactful data. Additionally, this process is reliant on fuel performance codes, such as BISON, to evaluate MiniFuel irradiations using existing material models. This process pinpoints model/data gaps, identifies desired irradiation conditions, and subsequently supports model validation and development. This work describes the use of BISON to perform a number of sensitivity studies designed to understand conditions that lead to fission gas release (FGR) under steady-state isothermal irradiation conditions and temperature transient conditions. The model is applied to a UO 2 MiniFuel example and shows an overall good qualitative agreement with experimental FGR annealing tests under different temperature conditions. It also accounts well for microstructural effects on FGR. When quantitatively compared with FGR data from previously irradiated 103 MWd/kgU UO 2 discs under thermal annealing, the model shows a less satisfactory agreement with the experimental data. Finally, a UO 2 MiniFuel test matrix is proposed to help to extend the model's operational range and validate the new FGR model capabilities to higher burnups and transient conditions.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

NASA NTRS2026

Characterizing the subglacial environment of lower Thwaites Glacier using radar modeling

Understanding the spatial heterogeneity beneath Thwaites Glacier, West Antarctica, is vital to projecting its impact on future sea levels. Radar-echo sounding (RES) is commonly used to infer subglacial conditions, but these data can be challenging to interpret. We assess basal heterogeneity across Thwaites Glacier by comparing RES returns to a radar backscattering simulator for over 400 km of RES data. The modeled variations in bed returned power exhibited a strong correlation with actual RES data in 40% of our simulated flight segments, which we consider evidence for a relatively homogeneous glacier bed. Other sites (40%) demonstrated improved fit quality when hydrology or substrate transitions were introduced in the bed material model. The remaining simulated segments (20%) were diagnosed as having more complex basal heterogeneity. The spatial distribution of complex heterogeneity appears to coincide with asymmetric patterns in the RES specularity content, which has been interpreted in previous studies as a signature for channelized hydrology. Conversely, the homogeneous substrate locations coincide with areas of fast-moving ice in western Thwaites. Our simulation method can isolate power variations induced by material heterogeneity vs topography, which is an important limitation of existing RES analysis methods.

Antarctic glaciology↗

DOE OSTI2024

Noncentrosymmetric Triangular Magnet CaMnTeO 6 : Strong Quantum Fluctuations and Role of s 0 versus s 2 Electronic States in Competing Exchange Interactions

Abstract Noncentrosymmetric triangular magnets offer a unique platform for realizing strong quantum fluctuations. However, designing these quantum materials remains an open challenge attributable to a knowledge gap in the tunability of competing exchange interactions at the atomic level. Here, a new noncentrosymmetric triangular S = 3/2 magnet CaMnTeO 6 is created based on careful chemical and physical considerations. The model material displays competing magnetic interactions and features nonlinear optical responses with the capability of generating coherent photons. The incommensurate magnetic ground state of CaMnTeO 6 with an unusually large spin rotation angle of 127°(1) indicates that the anisotropic interlayer exchange is strong and competing with the isotropic interlayer Heisenberg interaction. The moment of 1.39(1) µB , extracted from low‐temperature heat capacity and neutron diffraction measurements, is only 46% of the expected value of the static moment 3 µB . This reduction indicates the presence of strong quantum fluctuations in the half‐integer spin S = 3/2 CaMnTeO 6 magnet, which is rare. By comparing the spin‐polarized band structure, chemical bonding, and physical properties of AMnTeO 6 ( A = Ca, Sr, Pb), how quantum‐chemical interpretation can illuminate insights into the fundamentals of magnetic exchange interactions, providing a powerful tool for modulating spin dynamics with atomically precise control is demonstrated.

36 MATERIALS SCIENCE↗

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 NTRS2006

Test and Analysis Correlation of High Speed Impacts of Ice Cylinders

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.↗

DOE OSTI2023

Nanoscale imaging of He-ion irradiation effects on amorphous TaO x toward electroforming-free neuromorphic functions

Resistive switching in thin films has been widely studied in a broad range of materials. Yet, the mechanisms behind electroresistive switching have been persistently difficult to decipher and control, in part due to their non-equilibrium nature. Here, we demonstrate new experimental approaches that can probe resistive switching phenomena, utilizing amorphous TaO x as a model material system. Specifically, we applied scanning microwave impedance microscopy and cathodoluminescence (CL) microscopy as direct probes of conductance and electronic structure, respectively. These methods provide direct evidence of the electronic state of TaO x despite its amorphous nature. For example, CL identifies characteristic impurity levels in TaO x , in agreement with first principles calculations. We applied these methods to investigate He-ion-beam irradiation as a path to activate conductivity of materials and enable electroforming-free control over resistive switching. However, we find that even though He-ions begin to modify the nature of bonds even at the lowest doses, the films' conductive properties exhibit remarkable stability with large displacement damage and they are driven to metallic states only at the limit of structural decomposition. Finally, we show that electroforming in a nanoscale junction can be carried out with a dissipated power of <20 nW, a much smaller value compared to earlier studies and one that minimizes irreversible structural modifications of the films. Importantly, the multimodal approach described here provides a new framework toward the theory/experiment guided design and optimization of electroresistive materials.

36 MATERIALS SCIENCE↗

DOE OSTI2018

Multilinear stress-strain and failure calibrations for Ti-6Al-4V.

This memo concerns calibration of an elastic-plastic J 2 material model for Ti-6Al-4V (grade 5) alloy based on tensile uniaxial stress-strain data obtained in the laboratory. In addition, tension tests on notched specimens provided data to calibrate two ductile failure models: Johnson-Cook and Wellman's tearing parameter. The tests were conducted by Kim Haulen- beek and Dave Johnson (1528) in the Structural Mechanics Laboratory (SML) during late March and early April, 2017. The SML EWP number was 4162. The stock material was a TIMETALR® 6-4 Titanium billet with 9 in. by 9 in. square section and length of 137 in. The product description indicates that it was a forging delivered in annealed condition (2 hours @ 1300oF, AC at the mill). The tensile mechanical properties reported in the material certi cation are given in Table 1, where σ o represents the 0.2% strain offset yield stress, σ u the ultimate stress, ε f the elongation at failure and R.A. the reduction in area.

36 MATERIALS SCIENCE↗