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At least 19 records

Derivation of phase statistics from the Mueller matrix

Experimental observations show a strong dependence of phase differences of scattering matrix elements on the physical parameters of random media. Here, the statistical behavior of the phase differences is studied for distributed targets. The pdfs of the phase differences are derived from the Mueller matrix of the target. In deriving the density functions, it is assumed that the real and imaginary parts of the copolarized and cross-polarized terms of the scattering matrix are jointly Gaussian and their covariance matrices are found in terms of the Mueller matrix elements. The functional forms of the copolarized and cross-polarized density functions are similar and are obtained independently. It is shown that the density function of the phase difference is completely determined in terms of only two parameters.

Sarabandi, K.↗

The Viability of Selected Vacuum Furnace Quench Methods for Heat Treatment of Uranium

Recent developments in high-pressure gas-quench furnaces have allowed them, in many applications, to achieve heat transfer coefficients similar to those of oil-quench furnaces. Simultaneously, high-pressure gas quench furnaces offer many attractive qualities including a smaller footprint, limited waste generation, and a more consistent quench rate across a range of temperatures. With these benefits in mind, an experimental matrix was developed to assess the feasibility of implementing a high-pressure gas quenching furnace in the Sigma facility for processing of uranium alloys. The details of this experimental matrix, as well experimental results gathered during FY21 and FY22, will be presented.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Implementation of thermal residual stresses in the analysis of fiber bridged matrix crack growth in titanium matrix composites

In this research, thermal residual stresses were incorporated in an analysis of fiber-bridged matrix cracks in unidirectional and cross-ply titanium matrix composites (TMC) containing center holes or center notches. Two TMC were investigated, namely, SCS-6/Timelal-21S laminates. Experimentally, matrix crack initiation and growth were monitored during tension-tension fatigue tests conducted at room temperature and at an elevated temperature of 200 C. Analytically, thermal residual stresses were included in a fiber bridging (FB) model. The local R-ratio and stress-intensity factor in the matrix due to thermal and mechanical loadings were calculated and used to evaluate the matrix crack growth behavior in the two materials studied. The frictional shear stress term, tau, assumed in this model was used as a curve-fitting parameter to matrix crack growth data. The scatter band in the values of tau used to fit the matrix crack growth data was significantly reduced when thermal residual stresses were included in the fiber bridging analysis. For a given material system, lay-up and temperature, a single value of tau was sufficient to analyze the crack growth data. It was revealed in this study that thermal residual stresses are an important factor overlooked in the original FB models.

Bakuckas, John G., Jr.↗

Ab Initio and Improved Empirical Potentials for the Calculation of the Anharmonic Vibrational States and Intramolecular Mode Coupling of N-Methylacetamide

The second-order Moller-Plesset ab initio electronic structure method is used to compute points for the anharmonic mode-coupled potential energy surface of N-methylacetamide (NMA) in the trans(sub ct) configuration, including all degrees of freedom. The vibrational states and the spectroscopy are directly computed from this potential surface using the Correlation Corrected Vibrational Self-Consistent Field (CC-VSCF) method. The results are compared with CC-VSCF calculations using both the standard and improved empirical Amber-like force fields and available low temperature experimental matrix data. Analysis of our calculated spectroscopic results show that: (1) The excellent agreement between the ab initio CC-VSCF calculated frequencies and the experimental data suggest that the computed anharmonic potentials for N-methylacetamide are of a very high quality; (2) For most transitions, the vibrational frequencies obtained from the ab initio CC-VSCF method are superior to those obtained using the empirical CC-VSCF methods, when compared with experimental data. However, the improved empirical force field yields better agreement with the experimental frequencies as compared with a standard AMBER-type force field; (3) The empirical force field in particular overestimates anharmonic couplings for the amide-2 mode, the methyl asymmetric bending modes, the out-of-plane methyl bending modes, and the methyl distortions; (4) Disagreement between the ab initio and empirical anharmonic couplings is greater than the disagreement between the frequencies, and thus the anharmonic part of the empirical potential seems to be less accurate than the harmonic contribution;and (5) Both the empirical and ab initio CC-VSCF calculations predict a negligible anharmonic coupling between the amide-1 and other internal modes. The implication of this is that the intramolecular energy flow between the amide-1 and the other internal modes may be smaller than anticipated. These results may have important implications for the anharmonic force fields of peptides, for which N-methylacetamide is a model.

Gregurick, Susan K.↗

FY24 Progress Report: Disposition of Cracks & Features Observed in the Inner Can Closure Weld Region (ICCWR) of the 3013 Package

The long-term integrity of the 3013 containers is of interest for the safe storage of Pu materials. Although the 3013 standard embodies multiple barrier concept, the integrity of the inner container is considered to be crucial since it protects the Safety Class outer container from its contents. The container is designed to withstand high pressures that could result from the complete radiolysis of the maximum water content permissible by the 3013 standard. Shelf-life studies and destructive examination have not found high gas pressures but have found that corrosive gases are generated. Pitting and stress corrosion cracking (SCC) are considered to be critical corrosion modes for the performance of the inner container and have been observed during destructive examinations. Considerable research has been conducted on the possibility of aqueous electrolytes condensing on the inner container that can promote SCC. These studies indicate the uncertainties surrounding the formation of corrosive environments and the corrosion behavior of container materials. In this initial report, a Bayesian network (BN) model is described that can consider the uncertainties and the causal connections between various factors influencing the corrosion modes of the inner container. The BN model is preliminary and provides an initial framework to identify the necessary information. The report also provides initial experimental results on the electrochemical behavior of stainless steels in anticipated condensed environments from gas phase migration of acidic gases. The experimental results are consistent with the corrosion model. Recommendation for further work on the BN model include assembling an expert group to provide input to the BN structure and quantification of the conditional probability matrix, experimental studies to characterize the microstructure of the container, electrochemical studies to identify critical potentials for localized corrosion and SCC, and crack growth rate studies

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Theoretical Infrared Spectra for Polycyclic Aromatic Hydrocarbon Neutrals, Cations and Anions

Calculations are carried out using density functional theory (DFT) to determine the harmonic frequencies and intensities of the neutrals and cations of thirteen polycyclic aromatic hydrocarbons (PAHs) up to the size of ovalene. Calculations are also carried out for a few PAH anions. The DFT harmonic frequencies, when uniformly scaled by the factor of 0.958 to account primarily for anharmonicity, agree with the matrix isolation fundamentals to within an average error of about 10 per centimeter. Electron correlation is found to significantly reduce the intensities of many of the cation harmonics, bringing them into much better agreement with the available experimental data. While the theoretical infrared spectra agree well with the experimental data for the neutral systems and for many of the cations, there are notable discrepancies with the experimental matrix isolation data for some PAH cations that are difficult to explain in terms of limitations in the calculations. In agreement with previous theoretical work, the present calculations show that the relative intensities for the astronomical unidentified infrared (UIR) bands agree reasonably well with those for a distribution of polycyclic aromatic hydrocarbon (PAH) cations, but not with a distribution of PAH neutrals. We also observe that the infrared spectra of highly symmetrical cations such as coronene agree much better with astronomical observations than do those of, for example, the polyacenes such as tetracene and pentacene. The total integrated intensities for the neutral species are found to increase linearly with size, while the total integrated intensities are much larger for the cations and scale more nearly quadratically with size. We conclude that emission from moderate-sized highly symmetric PAH cations such as coronene and larger could account for the UIR bands.

Langhoff, Stephen R.↗

Pull-out fibers from composite materials at high rate of loading

Numerical and experimental results are presented on the pullout phenomenon in composite materials at a high rate of loading. The finite element method was used, taking into account the existence of a virtual shear deformation layer as the interface between fiber and matrix. Experimental results agree well with those obtained by the finite element method. Numerical results show that the interlaminar shear stress is time dependent, in addition, it is shown to depend on the applied load time history. Under step pulse loading, the interlaminar shear stress fluctuates, finally decaying to its value under static loading.

Amijima, S.↗

Laboratory Investigation of the Effect of Venusian Weathering on Mineral Spectra

Introduction: The recent selection of two missions to Venus has renewed the importance of deter-mining weathering reactions between minerals and the Venusian atmosphere, and the spectral signatures of minerals before, during, and after these reactions. The rate at which weathering reactions progress also constrain show long unstable minerals will be present on the surface (e.g., [1]), and enables the use of mineralogy as a constraint on surface age(e.g., [2-3]).In order to gain an understanding of how mineral compositions and spectra change with weathering, we have begun conducting experiments in a 1 atm experimental setup at Wesleyan University. This setup exposes minerals to the temperature and most abundant gases of the Venus atmosphere (CO2, SO2, N2).We conducted initial experiments using biotite, calcite, and montmorillonite in order to test our methodology with minerals that may be relevant to recording the history of water on Venus. Methods: Experiments were conducted in Thermo Fisher Scientific Lindberg/Blue M Mini-Mite horizontal tube furnaces at Wesleyan University. Experiments used natural mineral chips and powders, and were conducted at 1 atmosphere and 460 °C under pre-mixed gases provided by Air Gas(Table 1). The furnaces are set up in a flow through configuration so that solid samples are exposed to a fixed gas composition, and quartz glass process tubes were used in all experiments (1/4” diameter for experiment V4, ½” diameter for all others). These conditions were maintained for the du-rations listed in Table 1, at which point the furnace was turned off with gas flowing until the sample was cool enough to extract under N2and be placed in a desiccator for storage. Run products were carbon coated and examined using a Hitachi SU5000 Field Emission Gun Scanning Electron Microscope (SEM) equipped with an EDAX Octane Pro EDS detector located at Wesley-an University. Visible-Near Infrared Spectroscopy (VNIR) analysis was performed on powdered samples under a nitrogen atmosphere using an ASD Fieldspec Proover the 350-2500 nm range. Powdered mineral samples were milled to a particle size of < 45μm and were spiked with an internal standard (Al2O3, corundum) to obtain quantitative mineralogy. Samples were analyzed using a Panalytical X’Pert pro X-ray Diffractometer (XRD), with an X’Celerator high speed detector and Co Kα radiation, with data collected at a step size of 0.02 ̊/minute step counting rate from 2 to 80 degrees 2θ at 45 mA/40kV in the X-ray Diffraction Laboratory located at NASA Johnson Space Center. Materials Data Inc (MDI) software suite, JadeTMv9 was used for Rietveld refinement to determine phase abundances and mineral identification by comparing XRD patterns to International Center for Diffraction Data (ICDD) database patterns. Table 1: Experimental matrix. Experiment Name Duration (Days)Gas Com-position (trace gas)MineralsV487SO2/N2(1.4%)Montmorillonite, biotiteV519SO2/N2(1.4%)CalciteV619CO2/SO2/N2(1.4% SO2, 2.1% N2)Montmorillonite, biotiteV828SO2/N2(1.4%)Biotite, calcite Results: Calcite. In both experiments, calcite was exposed to the SO2/N2gas mixture, and in both experimental run products, XRD analysis detected anhydrite, which is consistent with EDS measurements conducted in the SEM. The XRD analyses show greater amounts of anhydrite present after 28 days than 19, suggesting the calcite reaction progressed further given longer duration. Grain surface morphology as seen in the SEM also shows secondary mineral growth (Fig. 1). VNIR spectra show no change, as expected since anhydrite lacks spectral features in this wavelength range. Montmorillonite. Montmorillonite was exposed to two different gas mixtures, the SO2/N2mix and CO2/SO2/N2mix over different durations (87 and 19 days, respectively). VNIR analyses of both run products show a reduction in the 1441and1910 nm water features as well as a shift of the 1411 and 2011 nm features to shorter wavelengths that may indicate re-structuring in the crystal lattice and the production of amorphous phases [4]. XRD results are consistent with this, showing a shift of the 001 peak from 15Åto 10Åin both run products. The amount of X-ray amorphous material in the montmorillonite run products was greater than that present in the unreacted clay, being the greatest in the 87 day V4 experiment. No other secondary phases were detected in the run products, however sulfur was present in EDS analyses of powder samples.

A R Santos↗

Enhancing microsegregation during rapid directional solidification through ternary microalloying

The nano-cellular dendritic microstructure formed during rapid directional solidification in powder bed fusion additive manufacturing creates unique properties such as simultaneous improvement in strength and ductility. However, process control of microsegregation features remains challenging due to low sensitivity of critical solidification mechanisms to process parameters. This study leverages microalloying to achieve large changes in dendrite composition, microstructure, and interdendritic zone width during laser powder bed fusion without modifying process parameters. CALPHAD simulations predict that the addition of Zr significantly steepens the solidus line of the dilute Cu-Cr alloy system, leading to enhanced Cr rejection into the melt and greater than 95% reduction in solubility of Cr in the solidified Cu matrix. Experimental validation using time-of-flight secondary ion mass spectrometry and Kelvin probe force microscopy reveals that the ternary alloy containing 0.01 wt% Zr exhibited wider interdendritic regions compared to the binary, a significantly higher number of Cr-rich particles within interdendritic regions, near-complete ejection of oxygen impurities from the matrix, and greater nanoscale work function contrast. These features indicate more aggressive Cr segregation in the presence of Zr and a purer Cu matrix and provide a potentially robust method for engineering the nano-cellular dendritic solidification microstructure.

CALPHAD↗

Evidence for triaxial shape coexistence in 74 Ge

The deformation properties of the low-lying states in 74 Ge have been investigated using multistep Coulomb excitation. The measurements were carried out with the advanced 𝛾-ray tracking array, GRETINA, and the CHICO2 particle detector. A comprehensive set of 𝐸⁢2 transition and diagonal matrix elements was deduced following an analysis with the semiclassical coupled-channels code GOSIA. The data were compared with results of calculations carried out within the framework of the generalized triaxial rotor model as well as with the configuration interaction shell model and the symmetric rotor model. Results from calculations with covariant density functional theory were used to construct a five-dimensional collective Hamiltonian for further comparisons with the data. Collectively, the calculations provide an accurate reproduction of the experimental matrix elements and further support an understanding in terms of the coexistence of two axially asymmetric shapes. In conclusion, this leads to an overall interpretation of the underlying structure of 74 Ge requiring triaxiality, as is also the case in the neighboring even-mass Ge isotopes.

59 ≤ A ≤ 89↗

Constitutive modeling for isotropic materials

A state-of-the-art review of applicable constitutive models with selection of two for detailed comparison with a wide range of experimental tests was conducted. The experimental matrix contained uniaxial and biaxial tensile, creep, stress relaxation, and cyclic fatigue tests at temperatures to 1093 C and strain rates from .0000001 to .001/sec. Some nonisothermal cycles will also be run. The constitutive models will be incorporated into the MARC finite element structural analysis program with a demonstration computation made for advanced turbine blade configuration. In the code development work, particular emphasis is being placed on developing efficient integration algorithms for the highly nonlinear and stiff constitutive equations. Another area of emphasis is the appropriate and efficient methodology for determing constitutive constants from a minimum extent of experimental data.

Lindholm, U. S.↗

Maximizing Macromolecule Crystal Size for Neutron Diffraction Experiments

A challenge in neutron diffraction experiments is growing large (greater than 1 cu mm) macromolecule crystals. In taking up this challenge we have used statistical experiment design techniques to quickly identify crystallization conditions under which the largest crystals grow. These techniques provide the maximum information for minimal experimental effort, allowing optimal screening of crystallization variables in a simple experimental matrix, using the minimum amount of sample. Analysis of the results quickly tells the investigator what conditions are the most important for the crystallization. These can then be used to maximize the crystallization results in terms of reducing crystal numbers and providing large crystals of suitable habit. We have used these techniques to grow large crystals of Glucose isomerase. Glucose isomerase is an industrial enzyme used extensively in the food industry for the conversion of glucose to fructose. The aim of this study is the elucidation of the enzymatic mechanism at the molecular level. The accurate determination of hydrogen positions, which is critical for this, is a requirement that neutron diffraction is uniquely suited for. Preliminary neutron diffraction experiments with these crystals conducted at the Institute Laue-Langevin (Grenoble, France) reveal diffraction to beyond 2.5 angstrom. Macromolecular crystal growth is a process involving many parameters, and statistical experimental design is naturally suited to this field. These techniques are sample independent and provide an experimental strategy to maximize crystal volume and habit for neutron diffraction studies.

Judge, R. A.↗

Mechanical Characterization of Thermomechanical Matrix Residual Stresses Incurred During MMC Processing

In recent years, much effort has been spent examining the residual stress-strain states of advanced composites. Such examinations are motivated by a number of significant concerns that affect composite development, processing, and analysis. The room-temperature residual stress states incurred in many advanced composite systems are often quite large and can introduce damage even prior to the first external mechanical loading of the material. These stresses, which are induced during the cooldown following high-temperature consolidation, result from the coefficient of thermal expansion mismatch between the fiber and matrix. Experimental techniques commonly used to evaluate composite internal residual stress states are non-mechanical in nature and generally include forms of x-ray and neutron diffraction. Such approaches are usually complex, involving a number of assumptions and limitations associated with a wide range of issues, including the depth of penetration, the volume of material being assessed, and erroneous effects associated with oriented grains. Furthermore, and more important to the present research, these techniques can assess only "single time" stress in the composite. That is, little, if any, information is obtained that addresses the time-dependent point at which internal stresses begin to accumulate, the manner in which the accumulation occurs, and the presiding relationships between thermoelastic, thermoplastic, and thermoviscous behaviors. To address these critical issues, researchers at the NASA Lewis Research Center developed and implemented an innovative mechanical test technique to examine in real time, the time-dependent thermomechanical stress behavior of a matrix alloy as it went through a consolidation cycle.

Castelli, Michael G.↗

A High-Throughput Method to Define Additive Manufacturing Process Parameters: Application to Haynes 282

This paper demonstrates how an analytical and experimental method can be used to rapidly define the 45 additive manufacturing settings for a new alloy where the process parameters were previously unknown. A nickel-based superalloy, Haynes 282, was chosen for the analysis. An experimental matrix of focused processing parameters was predicted with a dimensionless number and 100 samples were printed using the Selective Laser Melting technique. High-throughput measurements validated the predicted process conditions needed to achieve desired density and hardness. The whole process was completed in 16 hours. The new technique was confirmed with analytical processing maps adopted by the metal additive manufacturing community. With the predicted set of process parameters, microstructural characterizations and tensile testing were used to confirm the predictions. The resultant as-fabricated microstructures have refined length scales of both microsegregation and secondary phase distributions. As a result, the mechanical properties were comparable within the predicted processing window and exhibited high strength and high ductility.

Laser Material Processing↗

Refinement of Salt Dissolution Inhibitor Requirements (Final Report)

At Savannah River Site (SRS), High-Level Waste is stored in below-grade carbon steel tanks. This waste in part consists of sludge, salt cake, and/or supernate. Preparation of this waste for future processing involves dissolution of the salt cake layer. The salt dissolution process can create conditions that leave the carbon steel tanks susceptible to localized corrosion. The salt to be dissolved contains high concentrations of nitrate, that once released, create an environment that may be conducive to pitting corrosion and/or stress corrosion cracking (SCC) of carbon steel. The salt dissolution process also liberates interstitial liquid trapped between the salt crystals. This liquid is initially high in nitrite and hydroxide concentration. High pH and greater ratios of nitrite to nitrate act as inhibitors to minimize corrosion of carbon steel in high nitrate environments. However, as dissolution proceeds, the concentration of nitrate will increase, while the hydroxide and nitrite concentration of the interstitial liquid will deplete and become insufficient to prevent the onset of corrosion attack. Tank blending and addition of inhibitors are used to ensure adequate concentrations of hydroxide and nitrite. However, this is not desirable during salt dissolution as it can reduce process efficiency and increase the amount of waste that needs processing. It has been proposed that these corrosion control limits be revisited to evaluate the corrosion susceptibility of carbon steel in environments that more closely resemble current operating conditions at SRS. An experimental matrix was designed to evaluate the use of the pitting factor for supernate chemistries characteristic to SRS, particularly during the salt dissolution process. Two electrochemical methods were identified to determine the susceptibility of A537 and A285 low-carbon steels to pitting corrosion with this chemistry envelope at temperatures up to 75 °C. The predominant electrochemical test method was Cyclic Potentiodynamic Polarization (CPP) studies. Through CPP, the pitting factor was used, based on Hanford Site corrosion studies, to accurately identify pitting susceptibility within the compositional range studied with some conservatism. Additionally, sulfate was determined to have no statistically significant influence, at concentrations up to 0.6 M, on pitting behavior in more concentrated solutions where other aggressive species govern pitting susceptibility. Where CPP was inconclusive, Modified ASTM G192 was successfully used to evaluate pitting susceptibility conditions and allowed for a pass/fail result to be determined. In all cases, the pitting factor was determined to be applicable to the simulants tested, with this metric accurately predicting incidences in which pitting occurred. Based upon the findings in this work, a pitting factor of 1.2 is being proposed to build in a safety factor and remain consistent with the Hanford Site approach. Additionally, a minimum pH limit of 12 is proposed to ensure carbon steel passivity and localized corrosion the primary degradation mechanism. Susceptibility to SCC was evaluated using a reduced matrix of tests at 75 °C. No failures due SCC were observed at open circuit. In addition, tests polarized anodically by 200 mV only resulted in failures for trials with pitting factors less than 0.86. However, a test with a passing condition based upon the pitting factor metric (pitting factor = 1.40) did exhibit a failure with an applied potential of +300 mV vs. OCP. This result is contrary to the prediction based upon the pitting factor, however, a polarization of 300 mV, or even 200 mV, from open circuit is substantial. The relationship between these testing parameters and service environment/conditions and the desired level of conservatism in the metric should be further evaluated in the determination of the significance of this result. While the pitting factor accurately predicted susceptibility to SCC at temperatures up to 75 °C and with positive overpotentials up to 200 mV, the relatively small sample matrix and failure of a passing pitting factor with a 300 mV polarization resulted in an inconclusive determination of whether the pitting factor may be used for predicting susceptibility to SCC at temperatures between 50 °C and 75 °C. As such, additional testing is recommended to evaluate the validity of the pitting factor for SCC susceptibility prediction at temperatures between 50 °C and 75 °C.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Facsimile bandwidth compression using nonlinear analog processing.

A system is presented for reducing the number of picture elements in a scanned image by an order of magnitude while preserving the detail contrast. Starting with high-resolution data a 3 x 3 matrix of input elements is compressed into a single output element using a nonlinear algorithm. Optimum results are obtained by including the data on the outer periphery of the input sample in the processing algorithm thus requiring a 5 x 5 input matrix. Experimental results are presented using weather satellite photographs. This system has application in those cases where the sensor has higher resolution capability than the communication link can support.

Macovski, A.↗

Effect of sodium, potassium, magnesium, calcium, and chlorine on the high temperature corrosion of IN-100, U-700, IN-792, and Mar M-509

The effects of potential impurities such as Na, K, Mg, Ca, and Cl, in coal-derived liquid fuels on accelerated corrosion of IN-100, U-700, IN-792, and Mar M-509 were investigated using a Mach 0.3 burner rig for times to 200 hours in one hour cycles. These impurities were injected in combination as aqueous solutions into the combustor. Other variables were time, temperature, and fuel-to-air ratio. The experimental matrix was a central composite fractional fractorial design divided into blocks to allow modification of the design as data was gathered. The extent of corrosion was determined by metal consumption. The time exponent was near 1.0 for the least corrosion resistant alloys, U-700 and IN-100; near 0.8 for the moderately resistant IN-792; and close to Mar M-509, the most corrosion resistant alloy. As anticipated, corrosion rapidly increased with increasing temperature as well as Na and K concentrations, while corrosion decreased somewhat as the Ca concentration increased for all alloys. Mg was beneficial for the Ni-base alloys but had little effect on the Co-base alloy. Surprisingly, the effect of increasing Cl was to decrease the corrosion of all alloys. Little interaction among the dopants was noted.

Lowell, C. E.↗