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At least 829 records · Page 46

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NASA NTRS2019

Computational Materials Techniques for Thermal Protection Solutions: Materials and Process Design

Integrated computational materials techniques that span the atomistic and continuum scales have the potential to aid the design and manufacturing of thermal protection materials. Two cases demonstrating the practical application of these methods are discussed. Case one examines the selection of a high temperature coating for carbon/carbon, with the target application being a solar thermal propulsion heat exchanger. The performance of various refractory metal and metal-carbide coatings is characterized considering extreme thermal (3500 K) and chemical (hydrogen flows) conditions. The recession rate, hydrogen leakage, and likelihood of mechanical failure are characterized and provide directions for further experimental investigation. Case two examines the process optimization of a heat shield material composed of a woven silica fiber preform and cyanate ester resin. Frequently, internal voids were found to be present in this composite after the resin infusion and curing stages of manufacturing. Using the manufacturing conditions, computations indicate that both water adsorption and resin cure shrinkage are contributing factors to void formation. The results suggest an alternative process configuration for curing that would mitigate voids.

thermal protection↗

NASA NTRS2019

Computational Materials Techniques for Thermal Protection Solutions: Materials and Process Design

Integrated computational materials techniques that span the atomistic and continuum scales have the potential to aid the design and manufacturing of thermal protection materials. Two cases demonstrating the practical application of these methods are discussed. Case one examines the selection of a high temperature coating for carbon/carbon, with the target application being a solar thermal propulsion heat exchanger. The performance of various refractory metal and metal-carbide coatings is characterized considering extreme thermal (3500 degrees Kelvin) and chemical (hydrogen flows) conditions. The recession rate, hydrogen leakage, and likelihood of mechanical failure are characterized and provide directions for further experimental investigation. Case two examines the process optimization of a heat shield material composed of a woven silica fiber preform and cyanate ester resin. Frequently, internal voids were found to be present in this composite after the resin infusion and curing stages of manufacturing. Using the manufacturing conditions, computations indicate that both water adsorption and resin cure shrinkage are contributing factors to void formation. The results suggest an alternative process configuration for curing that would mitigate voids.

Thermal Protection↗

NASA NTRS2018

Computational Materials Techniques for Thermal Protection Solutions: Materials and Process Design

Haskins, Justin↗

NASA NTRSDate not supplied

Enabling Nuclear and Solar Thermal Propulsion with the Computational Laboratory: Faster and Cheaper Materials Characterization

Nuclear and solar thermal propulsion offer enhanced efficiencies for in-space travel which may open up the outer Solar System to both crewed and automated craft. However, these advanced propulsion systems require cutting-edge materials which are often not easily tested in the laboratory. Ab initio thermodynamics and other computational methods offer a way to test materials at high pressures and temperatures more quickly, and with reduced cost. Here, several case studies are presented which highlight the utility of modern simulation techniques. First, an extensive thermodynamic study was performed at the ab initio level to elucidate the role of hot hydrogen flow on the erosion of four refractory carbides to examine their appropriateness for use as channel coatings. A detailed analysis of reaction products informs estimates of erosion which are validated in comparison with heritage NERVA data. Specific material suggestions are made for both nuclear and solar designs. Secondly, we examined the mechanical behavior and chemical stability of various components of an idealized nuclear cermet core design using techniques spanning from the atomic to microscale. Next, the mechanical and chemical behavior of tungsten (a potential matrix material) and the stability of uranium mononitride (a potential ceramic fuel element), are characterized in the presence of hydrogen and at elevated temperatures with ab initio thermodynamics. Finally, the mechanical response and failure of tungsten under tensile strain is simulated at the micron scale with a combined finite element and dislocation dynamics approach. The resultant stress-strain data agrees well with experiments and leads to a workflow which can incorporate ab initio thermodynamic data into micron-scale simulations and thus provide real-world relevant estimates of erosion and stress-strain behavior. The power of this framework and our plans to use it in the future will be discussed.

William C Tucker↗

DOE OSTI2020

In situ observation of short- and long-timescale material property evolution under extreme conditions

Directly observing the evolution of material performance in-situ under extreme conditions remains a great challenge. Emergent behavior, such as the transition from incubation to steady state void swelling, is often difficult to capture in these conditions. To fill this gap, transient grating spectroscopy (TGS) has been used to collect multi-property information in-situ under high temperature exposure to ion beam irradiation. This all-optical method returns elastic and thermal transport properties with second-scale time resolution. Here, recent work using this methodology to track the evolution of Ni-based solid-solution alloys using the in situ ion irradiation TGS (I3TGS) beamline will be described. Tracking material property evolution during long exposure times (hours) provides a clear indication of when void swelling has occurred. On short timescales (seconds to minutes), observing rapid changes in thermoelastic properties as defect generation is initiated allows a unique window into bulk transient defect populations which are otherwise difficult to observe.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Copper alloys for interconnectors and methods for making the same

Metallic alloy interconnects (which can comprise copper) with low electrical resistivity and methods for making the same are disclosed. The electrical resistivity of thin film copper alloys was reduced by 36% with niobium solute and by 51% with iron solute compared to pure copper counterpart in dilute solute regimes (0-1.5 atomic %). The fabrication method is operated at room temperature, and does not require a high temperature annealing step.

Gianola, Daniel S.↗

NASA NTRS2016

Development and Testing of a High-Precision Position and Attitude Measuring System for a Space Mechanism

This paper describes a high-precision optical metrology system - a unique ground test equipment which was designed and implemented for simultaneous precise contactless measurements of 6 degrees-of-freedom (3 translational + 3 rotational) of a space mechanism end-effector [1] in a thermally controlled ISO 5 clean environment. The developed contactless method reconstructs both position and attitude of the specimen from three cross-sections measured by 2D distance sensors [2]. The cleanliness is preserved by the hermetic test chamber filled with high purity nitrogen. The specimen's temperature is controlled by the thermostat [7]. The developed method excludes errors caused by the thermal deformations and manufacturing inaccuracies of the test jig. Tests and simulations show that the measurement accuracy of an object absolute position is of 20 micron in in-plane measurement (XY) and about 50 micron out of plane (Z). The typical absolute attitude is determined with an accuracy better than 3 arcmin in rotation around X and Y and better than 10 arcmin in Z. The metrology system is able to determine relative position and movement with an accuracy one order of magnitude lower than the absolute accuracy. Typical relative displacement measurement accuracies are better than 1 micron in X and Y and about 2 micron in Z. Finally, the relative rotation can be measured with accuracy better than 20 arcsec in any direction.

Khanenya, Nikolay↗

DOE OSTI2023

Unraveling H2 chemisorption and physisorption on metal decorated graphene using quantum Monte Carlo

Molecular hydrogen has the potential to significantly reduce the use of carbon dioxide emitting energy processes. However, hydrogen gas storage is a major bottleneck for its large-scale use as current storage methods are energy intensive. Among different storage methods, physisorbing molecular hydrogen at ambient pressure and temperatures is a promising alternative—particularly in light of the advancements in tunable lightweight nanomaterials and high throughput screening methods. Nonetheless, understanding hydrogen adsorption in well-defined nanomaterials remains experimentally challenging and reference information is scarce despite the proliferation of works predicting hydrogen adsorption. We focus on Li, Na, Ca, and K, decorated graphene sheets as substrates for molecular hydrogen adsorption, and compute the most accurate adsorption energies available to date using quantum diffusion Monte Carlo (DMC). Building on our previous insights at the density functional theory (DFT) level, we find that a weak covalent chemisorption of molecular hydrogen, known as Kubas interaction, is feasible on Ca decorated graphene according to DMC, in agreement with DFT. This finding is in contrast to previous DMC predictions of the 4H2/Ca+ gas cluster (without graphene) where chemisorption is not favored. However, we find that the adsorption energy of hydrogen on metal decorated graphene according to a widely used DFT method is not fully consistent with DMC. The reference adsorption energies reported herein can be used to find better work-horse methods for application in large-scale modeling of hydrogen adsorption. Furthermore, the implications of this work affect strategies for finding suitable hydrogen storage materials and high-throughput methods.

Chemistry↗

DOE OSTI2025

In situ observation of irradiation-induced enhancement to the desorption pressure of zirconium hydride in a nuclear reactor

We quantify the effect of a nuclear-reactor environment on the hydrogen isotope equilibrium vapor pressure over pure zirconium and zirconium hydride. A vacuum-sealed capsule containing a zirconium foil with 6 atom% deuterium was irradiated at a neutron flux of ~10 14 cm -2 s -1 at the University of Missouri Research Reactor (MURR). The internal stainless-steel (SS) sample holder acted as the heat source via gamma absorption. To measure low desorption pressures in a high-flux environment, we developed a method to transduce pressure from the measured sample temperature during irradiation, calibrating with known deuterium pressures in unirradiated capsules at various heating powers using an internal filament-heated system designed to mimic irradiation-induced heating. Our temperature-pressure transduction method operates similarly to a Pirani or thermocouple pressure gauge. The in-reactor measurements revealed a roughly 4-fold enhancement in desorption pressure after only 6 h of irradiation (~2 × 10 18 cm -2 neutron fluence) compared to thermal desorption in control experiments, indicating a nonthermal contribution from neutron irradiation. The slower temperature/pressure stabilization rate in the reactor suggests that desorption pressure enhancement increases with neutron fluence. Further, this enhancement signifies increased solubility of hydrogen isotopes in zirconium during irradiation. We propose that high-energy neutron collisions with hydrogen isotopes in hydrides lead to their decomposition at lower temperatures, supersaturating the surrounding αZr lattice and resulting in higher desorption pressure, which continues to rise as more hydrides dissolve with increasing neutron fluence.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

NASA NTRS2010

Stability of Materials in High Temperature Water Vapor: SOFC Applications

Solid oxide fuel cell material systems require long term stability in environments containing high-temperature water vapor. Many materials in fuel cell systems react with high-temperature water vapor to form volatile hydroxides which can degrade cell performance. In this paper, experimental methods to characterize these volatility reactions including the transpiration technique, thermogravimetric analysis, and high pressure mass spectrometry are reviewed. Experimentally determined data for chromia, silica, and alumina volatility are presented. In addition, data from the literature for the stability of other materials important in fuel cell systems are reviewed. Finally, methods for predicting material recession due to volatilization reactions are described.

Opila, E. J.↗

NASA NTRS1972

High temperature permeameter for measuring magnetic properties

Instrument for measuring magnetic permeability of materials undergoing heat treatment as method for monitoring stress relief and tempering is described. Procedure is based on magnetic potentiometer principle with yoke compensating coils to cancel effects of reluctance of yoke and joint gaps. Instrument is heated with specimen being heat treated.

Barranger, J. P.↗

DOE OSTI2025

FLAMES─Fast, Low-Storage, Accurate, and Memory-Efficient Adaptive Sampling─Approach to Resolve Spatially Dependent Dynamics of Molecular Liquids

Many critical phenomena in soft matter occur at large length scales, necessitating the resolution of their structure and dynamics at low wavenumbers. However, resolving wavenumber-dependent dynamics computationally via molecular dynamics simulations presents significant challenges, as these phenomena span several orders of magnitude in both time and length scales, resulting in high computational costs and memory demands. Here, this work highlights the computational and memory challenges associated with analyzing molecular trajectories in reciprocal space and demonstrates a method to address them. We introduce FLAMESFast, Low-storage, Accurate, and Memory-Efficient adaptive Sampling, which is a direct method for calculation of structure factors, allowing us to select only the required number of wavevectors for binning. We also use wavenumber-dependent time steps to extract dynamics. Our FLAMES approach effectively mitigates computational and memory/storage bottlenecks. We demonstrate the method using simulations of a model system, liquid octane, at various temperatures. Comparisons with experimental data and real space computation show that the FLAMES technique achieves high accuracy in resolving temperature- and spatially dependent dynamics while being significantly more computationally efficient and requiring less memory and storage than methods based on a uniform wavevector grid and fixed temporal spacing.

Chen, Guang [Argonne National Laboratory (ANL), Ar↗

NASA NTRS1985

Application of two creep fatigue life models for the prediction of elevated temperature crack initiation of a nickel base alloy

Cyclic Damage Accumulation (CDA) and Total Strain-Strain Range Partitioning (TS-SRP) models for predicting the creep-fatigue crack initiation life of high temperature alloys are presented. The models differ in their fundamental assumptions regarding the controlling parameters for fatigue crack initiation and in the amount of data required to determine model constants. The CDA model represents a ductility exhaustion approach and uses stress quantities to calculate the cyclic fatigue damage. The TS-SRP model is based on the use of total mechanical strain and earlier concepts of the Strain Range Partitioning Method. Both models were applied to a well controlled fatigue data set at a high temperature nickel base alloy, B1900 + Hf, tested at 1600 F and 1800 F. The tests were divided into a baseline data set required to determine model constants and a verification data set for evaluation of the predictive capability of the models. Both models correlated the baseline data set to within factors of two in life, and predicted the verification data set to within a factor of three or better. In addition, sample calculations to demonstrate the application of each model and discusions of the predictive capabilities and areas requiring further development are presented.

Moreno, V.↗

NASA NTRS1984

High temperature Hall-effect apparatus

A high-temperature Hall-effect apparatus is described which allows measurements up to temperatures greater than 1200 K using the van der Pauw method. The apparatus was designed for measurements on refractory materials having high charge carrier concentrations and generally low mobilities. Pressure contacts are applied to the samples. Consequently, special contacting methods, peculiar to a specific sample material, are not required. The apparatus has been semiautomated to facilitate measurements. Results are presented on n- and p-type silicon.

Wood, C.↗

NASA NTRS1991

A new fabrication method for precision antenna reflectors for space flight and ground test

Communications satellites are using increasingly higher frequencies that require increasingly precise antenna reflectors for use in space. Traditional industry fabrication methods for space antenna reflectors employ successive modeling techniques using high- and low-temperature molds for reflector face sheets and then a final fit-up of the completed honeycomb sandwich panel antenna reflector to a master pattern. However, as new missions are planned at much higher frequencies, greater accuracies will be necessary than are achievable using these present methods. A new approach for the fabrication of ground-test solid-surface antenna reflectors is to build a rigid support structure with an easy-to-machine surface. This surface is subsequently machined to the desired reflector contour and coated with a radio-frequency-reflective surface. This method was used to fabricate a 2.7-m-diameter ground-test antenna reflector to an accuracy of better than 0.013 mm (0.0005 in.) rms. A similar reflector for use on spacecraft would be constructed in a similar manner but with space-qualified materials. The design, analysis, and fabrication of the 2.7-m-diameter precision antenna reflector for antenna ground tests and the extension of this technology to precision, space-based antenna reflectors are described.

Sharp, G. Richard↗

DOE OSTI2021

Gridded daily weather data for North America with comprehensive uncertainty quantification

Abstract Access to daily high-resolution gridded surface weather data based on direct observations and over long time periods is essential for many studies and applications including vegetation, wildlife, soil health, hydrological modelling, and as driver data in Earth system models. We present Daymet V4, a 40-year daily meteorological dataset on a 1 km grid for North America, Hawaii, and Puerto Rico, providing temperature, precipitation, shortwave radiation, vapor pressure, snow water equivalent, and day length. The dataset includes an objective quantification of uncertainty based on strict cross-validation analysis for temperature and precipitation results. The dataset represents several improvements from a previous version, and this data descriptor provides complete documentation for updated methods. Improvements include: reductions in the timing bias of input reporting weather station measurements; improvement to the three-dimensional regression model techniques in the core algorithm; and a novel approach to handling high elevation temperature measurement biases. We show cross-validation analyses with the underlying weather station data to demonstrate the technical validity of new dataset generation methods, and to quantify improved accuracy.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2022

Formation of high quality alane

Methods for forming alane are described. The method includes addition of toluene at a temperature above the crystallization temperature of alane to a lower temperature solution that includes alane adduct, ether, and toluene. Upon the addition, a crystallization mixture is formed that is at or near the crystallization temperature of alane. The alane of the mixture crystallizes over a period of time to form a high purity alane polymorph.

Zidan, Ragaiy↗

NASA NTRS1982

Sputter-ion plating of coatings for protection of gas-turbine blades against high-temperature oxidation and corrosion

Considerable effort is being devoted to the development of overlay coatings for protecting critical components such as turbine blades against high-temperature oxidation, corrosion, and erosion damage in service. The most commercially advanced methods for depositing coatings are electron-beam evaporation and plasma spraying. Sputter-ion plating (SIP) offers a potentially cheaper and simpler alternative method for depositing overlays. Experimental work on SIP of Co-Cr-Al-Y and Ni-Cr-Al-Ti alloy coatings is described. Results are presented of metallographic assessment of these coatings, and of the results obtained from high-velocity testing using a gas-turbine simulator rig.

Coad, J. P.↗