An Integrated Software Package for Studying Structure-Property-Processing Relationships in Material Systems
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36 MATERIALS SCIENCE↗
SEARCH · Engineering Papers
Results for “Structural materials”
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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UMERC Materials and Manufacturing Workshop
On October 4, 2023, DOE's Water Power Technology Office (WPTO) hosted a half-day workshop as part of the annual UMERC conference. The workshop brought together universities, industry, DOE offices, and national labs sharing their work, outcomes, capabilities, and critical gaps around materials and manufacturing (M&M) in the marine energy industry. There were breakout sessions for groups to make connections and explore paths forward to advance marine energy. The stated objectives included the following: 1) identify developers and universities highest priority M&M needs to reduce cost and improve performance to inform future DOE funding priorities; 2) raising awareness across the industry, around universities' M&M capabilities and key M&M projects, around developers' M&M needs, around national labs' M&M projects, capabilities, and opportunities to support research and deployment, and around TEAMER, IEC TC114, and other DOE offices that can support M&M research through resources and financial assistance.
manufacturing↗
High Temperature Ternary Chloride Molten Salt Pump
This work investigates the design criteria considering thermal, structural, and material selection of a ternary chloride (MgCl2-NaCl-KCl) molten salt pump that is capable of running at temperatures above 720 °C. In this work, preliminary testing of salt-wetted hydrodynamic bearings was done to investigate different material pairings including Colmonoy grades, Stellite grades, and a novel Nickel Tungsten Carbide alloy (HybrimetTM NiWC3b) used as a High Velocity Oxygen Fuel (HVOF) coating. The coating has shown to withstand the corrosive nature of the molten salt. The pump wetted components are made of Inconel 625 and features a carbon ring seal (CIRPAC Seal) flooded with a N2 gas flow on the overhead to keep salt vapors from interacting with the external ambient air. A comprehensive pump test program has been completed. Over 90 hours run time pumping hot chloride salts at temperatures up to 720 °C in which enough data was captured to produce performance curves at 3 different operating speeds. This research showcases a promising design for use in the Concentrated Solar Power (CSP) Gen 3 liquid-pathway and sets the ground for further development and use of the HybrimetTM NiWC3b as a competitive alternative to available superalloys.
14 SOLAR ENERGY↗
A Dislocation Transport based Crystal Plasticity model to study Structure-Property relations in Polycrystalline Materials.
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Chakraborty, Subhendu↗
Phase I Final Report - Li-ion Batteries with 3-D Structured Anodes to Minimize Inactive Materials and Improve Safety
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25 ENERGY STORAGE↗
Radiation-induced transients on solid and molten Li and K iodides
The study, quantification, and monitoring of iodine in nuclear power generation systems have been paramount due to its environmental and health implications. Thorough speciation and transport studies strengthened the development and deployment of water reactors, which are now required for the new generation of Molten Salt Reactors (MSR), where the fuel and coolant are a complex liquid system of suitable halides. The speciation, radiation-induced chemistry, and transport of iodine (I-127, I-129 and I-131) under extreme conditions of temperature and ionizing radiation are among the challenges for the future implementation of MSR’s. In aqueous systems, the triiodide-iodine-iodide (I3--I2-I-) equilibrium is strongly dependent on the conditions of the medium. In molten iodides and chlorides, the triiodide detection (and its disproportionation) poses challenges due to the extreme conditions of temperature and radiation, but studies have shown a dependence on temperature, absorbed dose and salt composition. Through absorption spectroscopy techniques (diffuse reflectance and high-temperature UV-Vis), as well as resonance (Electron Paramagnetic Resonance) it is possible to identify primary transients induced by ionizing radiation trapped in the solid phase (Solid-state radiolysis), and steady-state main absorption components with a fast-acquisition real-time spectroscopy. The presence of heterogeneous phase (colloids), viscosity changes, and gas evolution are among the observed processes. A specific case of study is speciation in the presence of Ni. A corrosion product with magnetic properties due to unpaired electrons in its electronic structure. Ferromagnetic materials are monitored in solidified salts to identify aggregation and phase separation. Comparative studies of eutectic mixtures of LiI-KI and LiCl-KCl with known addition of dopants will be presented, with a perspective of radiation chemistry and its possible implications in complex systems.
36 - MATERIALS SCIENCE↗
Thermal Performance of Spandrel Assemblies in Glazed Wall Systems: Laboratory Test Design – Challenges and Test Results
Accurate thermal performance calculation procedures for opaque spandrel areas in curtain wall and window wall systems are essential for rating systems when comparing spandrel systems. However, there is a lack of consensus in thermal modeling needed for accurately characterizing heat transfer through spandrel assemblies due to the complex arrangement of materials and structural components. Several studies indicate that conventional 2D thermal simulations may overestimate R-values by 30% compared to physical testing and 3D simulations. Detailed simulations and well-curated laboratory test data are necessary to build confidence in simulation models, which will later be used to develop correlations to improve widely used conventional 2D thermal simulations. This study aims to experimentally test heat transfer through various spandrel assemblies to validate 3D simulation models. Also, the challenges of conducting a thorough testing design along with the solutions would be documented. The team developed a design for testing spandrel assemblies, making appropriate modifications to the existing heat, air, and moisture (HAM) chamber to accommodate the testing needs. Two moveable baffles were designed and fabricated to guide airflow direction parallel to the test article surface. The data acquisition capabilities in the chamber were upgraded to add more than two hundred sensors to the climate and indoor side of the chamber. The goal is to provide a quality dataset for validating complex 3D modeling simulations, which will be used to develop improved thermal simulation techniques that more accurately represent the thermal behavior of spandrel assemblies and their integration within the building envelope. This paper will summarize the results for the boundary conditions of the testing and the temperature variation across different locations of the spandrel assemblies.
Kunwar, Niraj [ORNL] (ORCID:0000000263457652)↗
Metamaterials as a Platform for the Development of Novel Materials for Energy Applications
To explore the fundamental properties of metamaterials (MMs) / metasurfaces and their potential for control of energy at the sub‐wavelength scale in support of the mission of the Department of Energy and the office of Basic Energy Sciences. Electromagnetic metamaterials provide a platform for the discovery and design of new materials with novel structures, functions, and properties. The PI proposes to advance the knowledge base of these materials through fundamental investigations of the experimental and theoretical properties of metamaterials for the discovery, prediction and design of new materials with novel structures, functions, and properties. The proposed research activities emphasize a complete basic research program including the conceptual / computational design, fabrication / synthesis of the materials, and the characterization and analysis of their electromagnetic properties. The proposed project explores the fundamental properties of metamaterials / metasurfaces and their potential for energy applications. There are three main topics which will be investigated: 1) Dispersion engineering with metamaterials and metasurfaces, 2) Epsilon near zero metamaterial absorbers and emitters, and 3) All dielectric metamaterials. The program implements a complete basic research program consisting of theory / design, modeling, characterization, and analysis, in order to fully characterize metamaterials and metasurfaces, while at the same time minimizing iterations necessary to achieve the proposal goals.
36 MATERIALS SCIENCE↗
TEAMER Technical Support for Aquantis (Materials) (Final Report)
The Aquantis Tidal Power Tug is a unique synthesis of best-available technologies and materials configured as a novel spar vessel to create an optimal platform for tidal stream energy conversion. The Power Tug utilizes an upstream-facing horizontal, 2-bladed rotor. To drive down capital costs and extend life, Aquantis proposes to employ new materials for the blades that are both less expensive than current state-of-the-art materials and are potentially better suited for survival in a submerged, seawater environment. Coupons from a novel geopolymer material will be tested in a load frame to characterize material properties. The Requestor is requesting technical assistance for evaluating mechanical properties of a novel geopolymer material for application in tidal stream energy conversion systems. This work will establish characteristic properties of a geopolymer material under dry and saturated conditions through material coupon testing. Material coupons will be tested to characterize properties including: a) Tensile strength, b) Compression strength, c) Flexural strength, d) Modulus of elasticity, e) Fatigue strength at varying load levels. The types of material tests performed will be guided by characteristics required to validate material properties for use in full-scale structures. Characterization of material properties that consider the demands of a full-scale structure is a necessary step in research and development that can enable the use of geopolymer materials in tidal stream energy conversion systems.
16 TIDAL AND WAVE POWER↗
Algorithm advances and applications of time‐dependent first‐principles simulations for ultrafast dynamics
Abstract Far from equilibrium phenomenon is a central theme of contemporary material research. Such phenomenon can exhibit itself in atomic structure and dynamics, but very often it also happens as non‐equilibrium phenomenon in the electronic structure. In ab initio material simulation, density functional theory (DFT) has played an essential role in studying electronic ground state problems. For excited states, besides many‐body perturbation theory, another powerful tool is the time dependent DFT (TDDFT) method. In particular, the real‐time TDDFT (rt‐TDDFT) method can be used to simulate many non‐equilibrium phenomena directly. Here we introduce our works on some algorithm advances based on our recently rt‐TDDFT method. This method uses the plane‐wave basis set, and significantly accelerates its efficiency by increasing the time step from 0.1–1 as in traditional methods to 0.2–0.5 fs. The noncollinear magnetic moments and spin–orbit coupling have also been included in our rt‐TDDFT method. Furthermore, a Boltzmann‐TDDFT algorithm has been developed to solve the hot carrier overheating problem in Ehrenfest dynamics, and a natural orbital branching algorithm has been developed to overcome the mean‐field approximation in Ehrenfest dynamics nuclear trajectory, thus allows stochastic multiple paths in chemical reactions. Utilizing these methods, we have studied the photoinduced ultrafast demagnetization, ultrafast phase transition, energy transfer between plasmon and hot carriers, as well as the high‐energy ion implantation and low‐energy atomic diffusion in semiconductors. We believe the tools as the ones introduced here can enable us to study a wide range of phenomena which are of great interest in modern day material research. This article is categorized under: Structure and Mechanism > Computational Materials Science Electronic Structure Theory > Ab Initio Electronic Structure Methods Electronic Structure Theory > Density Functional Theory
Liu, Wen‐Hao↗
Reactive Carbon Capture: Cooperative and Bifunctional Adsorbent-Catalyst Materials and Process Integration for a New Carbon Economy
To say the least, releasing CO 2 into the atmosphere is reaping undue environmental consequences given the ever-present increase in severe global weather events over the past five years. However, it can be argued that–at least in the confines of current technological capabilities–the atmospheric release of CO 2 is somewhat unavoidable given that even shifting toward clean energy sources–such as solar, nuclear, wind, battery, or H 2 power–incurs an initial carbon requirement by way of manufacturing the very production abilities through which “clean” energy is generated. Even years from now, experts agree that energy production will be diversified and–as the global population continues to drive the growth of global energy consumption–thermal power derived from carbon combustion is likely to remain one intrinsic energetic source, of which CO 2 will always be a byproduct. In this context, it is the responsibility of the scientific community to devise improved pathways of carbon management such that (i) the consequences of combustion on the global environment are reduced and (ii) carbon fuels can be leveraged in a sustainable fashion. In this Account, we discuss a pivotal perspective shift on CO 2 emissions derived from a considerable breakthrough in material science from our work on shape engineering of nanoporous adsorbents and catalysts. This account details the development of materials which no longer vilify CO 2 emissions as a valueless combustion byproduct, instead providing a path for them to become a potential feedstock. In more specific terms, this work details the development of structured, cooperative “bifunctional” materials (BFMs) comprised of (i) a high-temperature adsorbent and (ii) a heterogeneous catalyst that enable single-bed CO 2 capture and utilization in oxidative ethane dehydrogenation (ODHE), oxidative propane dehydrogenation (ODHP), and dry methane reforming (DMR) processes. This Account begins with the conceptual development of the BFMs in the powdered state, followed by detailing the first-ever reports of structuring the materials into facile honeycomb contactors by 3D printing. The Account then summarizes the impressive performance of the 3D-printed BFMs, specifically focusing on how their catalysts (metal oxides and perovskites) influence their reactive CO 2 capture performances in ODHE, ODHP, and DMR processes. Such promise of CO 2 -as-fuel offers a glimpse into the future of a diversified energy economy, in which CO 2 /fuel looping can play an important role. A major factor in achieving this future is, of course, developing an appropriately active catalyst; an account of whose first breakthroughs in material science are detailed herein.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Environmental Durability Assessment and Development of Subcomponent Test Methods for Advanced Materials in Marine Energy Applications: Preprint
Marine energy developers are beginning to rely more heavily on advanced composite materials for their load bearing structures. Understanding how these materials respond and degrade in harsh marine environments is a complex problem. Much research has been performed at smaller laboratory scales to understand the fundamental physical and chemical degradation mechanisms, but little structural testing research has been performed at larger scales to understand how these physical and chemical interactions scale and how they should be accounted for in the design process. The Advanced Materials project is a multilaboratory research collaboration that has been addressing these issues with the intention of reducing risks and barriers to marine energy developers wanting to adopt advanced composite materials. The National Laboratory of the Rockies has been playing a leading role in developing larger scale testing infrastructure and test methods to validate complex numerical degradation models and standardize testing procedures to do so. This paper provides a review of past structural testing activities and how they have grown into current research activities and will continue to evolve into the future to directly address industry needs. This paper covers key research areas large-scale water absorption and subsequent structural validation testing, qualification of bolted and adhesive connections, and conducting combined submerged fatigue testing at increasing scales. This paper provides insights into the complex requirements for testing infrastructure and test method development to effectively qualify materials and certify marine energy structures for harsh marine environments. This research program paves the way for better guidance and standardization within the industry when adopting advanced composite materials.
16 TIDAL AND WAVE POWER↗
Thermo-Mechanical Shock, X-Ray Transport and Radiation Response Analysis Experiments on NIF
The study of x-ray induced rapid heating and the resulting material responses - (thermomechanical shock (TMS) and thermo-structural response (TSR)) - is important to our understanding of material behavior in extreme environments. A series of high conversion efficiency (XRCE) x-ray sources have been developed for the NIF laser facility ranging in fluence and spectral content. In conjunction with source development, we have developed a new XTRRA (X-ray Transport and Radiation Response Analysis) test cassette to hold a set of samples, each at equal distance from target chamber center (TCC) where the x-ray source is placed. Design and performance details of the x-ray sources is discussed elsewhere. Here, we describe the development and use of this TMS XTRRA test cassette. The XTRRA test cassette is a snout mounted on a NIF Diagnostic Instrument Manipulator (DIM) designed to position six samples equidistant from the x-ray source to assure uniform irradiation of all samples. Photon Displacement interferometry (PDI) is used to measure the displacement of the rear surface of each sample resulting from x-ray exposure on the front of the sample. This will help determine the x-ray generated impulse on the sample. The samples are retrieved from the snout after the shot for inspection and post-shot analysis including the measurement of sample ablated mass and engineering tests examining changes in the material structure. The data from experiments are compared to predictions from LLNL’s ASC codes and used to inform models implemented in these codes. Thus, XRCE x-ray sources with the XTRRA snout at the National Ignition Facility (NIF) laser at the Lawrence Livermore National Laboratory provide the ability to expose a broad range of material samples directly to high x-ray fluence, measure shock transits, and recover the sample for further analysis post-shot.
70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
TMS XTRRA experiments on NIF
The study of x-ray induced rapid heating and the resulting material responses - (thermomechanical shock (TMS) and thermo-structural response (TSR)) - is important to our understanding of material behavior in extreme environments. A series of high conversion efficiency (XRCE) x-ray sources have been developed for the NIF laser facility ranging in fluence and spectral content. In conjunction with source development, we have developed a new XTRRA (X-ray Transport and Radiation Response Analysis) test cassette to hold a set of samples, each at equal distance from target chamber center (TCC) where the x-ray source is placed. Design and performance details of the x-ray sources is discussed elsewhere. Here, we describe the development and use of this TMS XTRRA test cassette. The XTRRA test cassette is a snout mounted on a NIF Diagnostic Instrument Manipulator (DIM) designed to position six samples equidistant from the x-ray source to assure uniform irradiation of all samples. Photon Displacement interferometry (PDI) is used to measure the displacement of the rear surface of each sample resulting from x-ray exposure on the front of the sample. This will help determine the x-ray generated impulse on the sample. The samples are retrieved from the snout after the shot for inspection and post-shot analysis including the measurement of sample ablated mass and engineering tests examining changes in the material structure. The data from experiments are compared to predictions from LLNL’s ASC codes and used to inform models implemented in these codes. Thus, XRCE x-ray sources with the XTRRA snout at the National Ignition Facility (NIF) laser at the Lawrence Livermore National Laboratory [1,2] provide the ability to expose a broad range of material samples directly to high x-ray fluence, measure shock transits, and recover the sample for further analysis post-shot.
36 MATERIALS SCIENCE↗
Understanding the Electronic Behavior of f-Element Intermetallics
Due to their partially filled f-orbitals, lanthanide and actinide intermetallic materials exhibit intriguing electronic, structural, and magnetic properties. These materials provide a unique platform to explore exotic magnetic and quantum phenomena that arise from their strongly correlated f-electrons, offering insights into f-electron behavior. Incorporating light elements such as boron and carbon can significantly impact the electronic, chemical, and physical properties of these materials, with varying influence between lanthanides and actinides due to the more localized f-electrons in lanthanides. In this work, lanthanide-based intermetallic single crystals containing light atoms were synthesized using the molten metal flux growth method. In this method, one or more low-melting metals such as aluminum, gallium, tin, and bismuth are used in excess as the reaction medium. This solution-state approach allows for lower reaction temperatures compared to solid-state reactions and enables the isolation of kinetic products rather than thermodynamically stable compounds. The synthesized crystals were analyzed using an extensive array of analytical and computational characterization techniques, including single crystal X-ray diffraction, scanning electron microscopy, energy-dispersive spectroscopy, magnetization measurements, and density functional theory calculations. These analyses provided detailed insights into the structural and magnetic properties of the synthesized materials.
37 - INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL C↗
Initial Engineering Framework for Species Tracking in MSRs Involving Fuel Salt and Structures
This report implements a high-fidelity multiphysics modeling framework using the Nuclear Energy Advanced Modeling and Simulation (NEAMS) program tools to track leaching and plating of materials between the fuel salt and structures in Molten Salt Reactors (MSRs). Specifically, this framework is demonstrated in modeling various processes within MSRs including hot and cold leg corrosion, redox potential driven corrosion, colloid precipitation and deposition, and noble metal plating and decay heat modeling. The model integrates neutronics, thermal-hydraulics, depletion, and thermochemistry to simulate the evolving chemical behavior of the fuel salt in interactions with structural materials. Initial findings suggest that hot-cold leg corrosion in MSR systems may become significant if the redox potential of the fuel salt is not sufficiently controlled. Additionally, the impact of noble metal decay heat deposition in large power reactors is explored. The resulting engineering framework for species tracking will be applied in the future toward specific validation work with ongoing experimental efforts focusing on both chloride and fluoride salt loop experiments with in-situ corrosion and redox control instrumentation.
11 - NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
Candidate ferroelectrics via ab initio high-throughput screening of polar materials
Ferroelectrics are a class of polar and switchable functional materials with diverse applications, from microelectronics to energy conversion. Computational searches for new ferroelectric materials have been constrained by accurate prediction of the polarization and switchability with electric field, properties that, in principle, require a comparison with a nonpolar phase whose atomic-scale unit cell is continuously deformable from the polar ground state. For most polar materials, such a higher-symmetry nonpolar phase does not exist or is unknown. Here, we introduce a general high-throughput workflow that screens polar materials as potential ferroelectrics. We demonstrate our workflow on 1978 polar structures in the Materials Project database, for which we automatically generate a nonpolar reference structure using pseudosymmetries, and then compute the polarization difference and energy barrier between polar and nonpolar phases, comparing the predicted values to known ferroelectrics. Focusing on a subset of 182 potential ferroelectrics, we implement a systematic ranking strategy that prioritizes candidates with large polarization and small polar-nonpolar energy differences. To assess stability and synthesizability, we combine information including the computed formation energy above the convex hull, the Inorganic Crystal Structure Database id number, a previously reported machine learning-based synthesizability score, and ab initio phonon band structures. To distinguish between previously reported ferroelectrics, materials known for alternative applications, and lesser-known materials, we combine this ranking with a survey of the existing literature on these candidates through Google Scholar and Scopus databases, revealing ~130 promising materials uninvestigated as ferroelectric. Our workflow and large-scale high-throughput screening lays the groundwork for the discovery of novel ferroelectrics, revealing numerous candidates materials for future experimental and theoretical endeavors.
36 MATERIALS SCIENCE↗
Computational Evaluation of Thermal Response of Open-Cell Foam With Circular Pore (Computional Evaluation of Thermal Response of Open-Cell Foam with Circular Pore)
The evaluation of effective material properties in heterogeneous materials (e.g., composites or multicomponent structures) critically relevant to a wide spectrum of applications, including nuclear power, electronic packaging, flame retardants, hypersonics, and gas turbine power. The work described in this paper is centered around the numerical assessment of the thermal behavior of porous materials obtained from finite element thermal modeling and simulation. Here, two-dimensional, steady state analyses were performed on unit cells with centered, circular pores using a second order accurate Galerkin finite element method (FEM). The effective thermal conductivities of the porous systems were examined, encompassing a range of porosities from 4.9% to 60.1%. The geometries of the models were generated based on ordered circular pores for each modeled porosity level. The system response quantity (SRQ) under investigation was the dimensionless effective thermal conductivity across the unit cell. The dimensionless effective thermal conductivity was compared across all simulated cases, producing a trend between porosity and effective thermal conductivity. In the presented investigation, the method of manufactured solutions (MMS) was used to perform code verification, and the grid convergence index (GCI) was employed to estimate discretization uncertainty as solution verification. Code verification concluded an approximately second order accurate Galerkin FEM solver. It was found that the introduction of porosity to the unit cell material structure reduces effective thermal conductivity, as anticipated. Numerical results obtained in this study are compared to an analytical solution and to a sample of empirical data.
36 MATERIALS SCIENCE↗