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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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All sourcesNASA NTRSDOE OSTI
NASA NTRS1994

Erosion and tectonics at the margins of continental plateaus

We hypothesize that the steep frontal slope and high peaks of the Beni region and Himalayan front largely reflect the high orographic precipitation and high erosion rates occurring in these regions and that the more gentle topography of the semiarid Pilcomayo region reflects a tectonic landform only slightly modified by erosion. We propose that orographic precipitation impinging on a plateau margin will generally tend to drop moisture low on the slope, eroding back the plateau while enhancing or maintaining the steep long-wavelength slope. A numerical model coupling orographic precipitation, erosion, and tectonic uplift demonstrates the plausibility of this hypothesis. The erosional efflux in both the Beni and Nepal Himalaya have been considerable, and simple mass balance calculations for the Himalaya suggest that during the Neogene, the erosional mass efflux has generally outpaced the tectonic mass influx. This contrasts with the apparent prior domination of tectonic influx and may reflect a decrease in the rate of tectonic addition during the same period, and/or increased late Cenozoic erosion rates.

Masek, Jeffrey G.↗
NASA NTRS2005

Managing Lunar and Mars Mission Radiation Risks: Cancer Risks, Uncertainties, and Shielding Effectiveness - Part 1

This document addresses calculations of probability distribution functions (PDFs) representing uncertainties in projecting fatal cancer risk from galactic cosmic rays (GCR) and solar particle events (SPEs). PDFs are used to test the effectiveness of potential radiation shielding approaches. Monte-Carlo techniques are used to propagate uncertainties in risk coefficients determined from epidemiology data, dose and dose-rate reduction factors, quality factors, and physics models of radiation environments. Competing mortality risks and functional correlations in radiation quality factor uncertainties are treated in the calculations. The cancer risk uncertainty is about four-fold for lunar and Mars mission risk projections. For short-stay lunar missins (<180 d), SPEs present the most significant risk, but one effectively mitigated by shielding. For long-duration (>180 d) lunar or Mars missions, GCR risks may exceed radiation risk limits. While shielding materials are marginally effective in reducing GCR cancer risks because of the penetrating nature of GCR and secondary radiation produced in tissue by relativisitc particles, polyethylene or carbon composite shielding cannot be shown to significantly reduce risk compared to aluminum shielding. Therefore, improving our knowledge of space radiobiology to narrow uncertainties that lead to wide PDFs is the best approach to ensure radiation protection goals are met for space exploration.

Cucinotta, Francis A.↗
NASA NTRS2011

Early Oscillation Detection Technique for Hybrid DC/DC Converters

Oscillation or instability is a situation that must be avoided for reliable hybrid DC/DC converters. A real-time electronics measurement technique was developed to detect catastrophic oscillations at early stages for hybrid DC/DC converters. It is capable of identifying low-level oscillation and determining the degree of the oscillation at a unique frequency for every individual model of the converters without disturbing their normal operations. This technique is specially developed for space-used hybrid DC/DC converters, but it is also suitable for most of commercial and military switching-mode power supplies. This is a weak-electronic-signal detection technique to detect hybrid DC/DC converter oscillation presented as a specific noise signal at power input pins. It is based on principles of feedback control loop oscillation and RF signal modulations, and is realized by using signal power spectral analysis. On the power spectrum, a channel power amplitude at characteristic frequency (CPcf) and a channel power amplitude at switching frequency (CPsw) are chosen as oscillation level indicators. If the converter is stable, the CPcf is a very small pulse and the CPsw is a larger, clear, single pulse. At early stage of oscillation, the CPcf increases to a certain level and the CPsw shows a small pair of sideband pulses around it. If the converter oscillates, the CPcf reaches to a higher level and the CPsw shows more high-level sideband pulses. A comprehensive stability index (CSI) is adopted as a quantitative measure to accurately assign a degree of stability to a specific DC/DC converter. The CSI is a ratio of normal and abnormal power spectral density, and can be calculated using specified and measured CPcf and CPsw data. The novel and unique feature of this technique is the use of power channel amplitudes at characteristic frequency and switching frequency to evaluate stability and identify oscillations at an early stage without interfering with a DC/DC converter s normal operation. This technique eliminates the probing problem of a gain/phase margin method by connecting the power input to a spectral analyzer. Therefore, it is able to evaluate stability for all kinds of hybrid DC/DC converters with or without remote sense pins, and is suitable for real-time and in-circuit testing. This frequency-domain technique is more sensitive to detect oscillation at early stage than the time-domain method using an oscilloscope.

Wang, Bright L.↗
DOE OSTI2024

Cambium 2023 Scenario Descriptions and Documentation

The National Renewable Energy Laboratory's (NREL's) Cambium data sets are annually released sets of simulated hourly emission, cost, and operational data for a range of modeled futures of the U.S. electric sector with metrics designed to be useful for long-term decision- making. The 2023 Cambium data set is the fourth annual release. The data sets are a companion product to NREL's Standard Scenarios, which are likewise released annually and are a set of projections of how the U.S. electric sector could evolve across a suite of different potential futures, but covering more scenarios with less temporal granularity (Gagnon et al. 2024). Information about Cambium and related publications can be found at https://www.nrel.gov/analysis/cambium.html, and the Cambium data sets can be viewed and downloaded at https://scenarioviewer.nrel.gov/. In this documentation, we describe Cambium 2023's scenarios, define the metrics, and document the Cambium-specific methods for calculating those metrics.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2020

The End of Galaxy Surveys

For nearly a century, imaging and spectroscopic surveys of galaxies have given us information about the contents of the universe. We attempt to define the logical end point of such surveys by defining not the next galaxy survey but rather the final galaxy survey at near-infrared wavelengths; this would be the galaxy survey that exhausts the information content useful for addressing extant questions. Such a survey would require incredible advances in a number of technologies, and the survey details will depend on the as yet poorly constrained properties of the earliest galaxies. Using an exposure time calculator, we define nominal surveys for extracting the useful information for three science cases: dark energy cosmology, galaxy evolution, and supernovae (SN). We define scaling relations that trade off sky background, telescope aperture, and focal plane size to allow for a survey of a given depth over a given area. For optimistic assumptions, a 280 m telescope with a marginally resolved focal plane of 20 deg 2 operating at L2 could potentially exhaust the cosmological information content of galaxies in a 10 yr survey. For galaxy evolution (making use of gravitational lensing to magnify the earliest galaxies) and SN, the same telescope would suffice. We discuss the technological advances needed to complete the last galaxy survey. While the final galaxy survey remains well outside of our technical reach today, we present scaling relations that show how we can progress toward the goal of exhausting the information content encoded in the shapes, positions, and colors of galaxies.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1985

A theoretical study of non-adiabatic surface effects for a model in the NTF cryogenic wind tunnel

A theoretical analysis was made of the severity and effect of nonadiabatic surface conditions for a model in the NTF cryogenic wind tunnel. The nonadiabatic condition arises from heaters that are used to maintain a constant thermal environment for instrumentation internal to the model. The analysis was made for several axi-symmetric representations of a fuselage cavity, using a finite element heat conduction code. Potential flow and boundary layer codes were used to calculate the convection condition for the exterior surface of the model. The results of the steady state analysis show that it is possible to maintain the surface temperature very near the adiabatic value, with the judicious use of insulating material. Even for the most severe nonadiabatic condition studied, the effects on skin friction drag and displacement thickness were only marginally significant. The thermal analysis also provided an estimate of the power required to maintain a specified cavity temperature.

Macha, J. M.↗
DOE OSTI2024

Regulatory Treatment of Low Frequency External Events under a Risk-Informed Performance-Based Licensing Pathway: Enhanced SPRA-based Margins Assessment

Recently there has been development in the field of risk-informed performance-based (RIPB) design and licensing approaches, which leverage detailed risk assessments and performance-based metrics to allow flexibility and innovation. These RIPB approaches include the probabilistic treatment of external hazards, including low frequency events that are beyond the design basis. However, there are certain challenges that have been identified to the probabilistic treatment of low frequency external events, primarily due to uncertainty in the hazard curve and the associated plant response to rare, severe events. The NRC is currently developing 10 CFR Part 53 that would establish a technology-inclusive regulatory framework for use by applicants for new commercial advanced nuclear reactors. By examining the regulatory safety criteria contained within draft 10 CFR Part 53 and associated draft RIPB seismic design guidance, potential challenges were identified in demonstrating satisfaction of the safety criteria for low frequency external events, with specific difficulties associated with demonstrating compliance with the quantitative health objectives (QHOs). Non-LWRs are expected to utilize the direct calculation of offsite consequence, rather than use surrogates, for comparison to the QHOs, which can be particularly challenging as the previously identified uncertainties are compounded by uncertainties in the response of the neighboring population. The central recommendation from this effort is that it is necessary to develop an approach for demonstrating compliance with the safety criteria in draft Part 53 that addresses the key challenges while providing flexibility to applicants. This paper summarizes key findings, establishes a series of high-level goals, and reviews a newly developed approach to address the major challenges associated with assessing compliance with QHOs, with avenues to demonstrate compliance based on either the estimated consequence or the available margin to event occurrence, while also building on existing experience of seismic margins assessments. The paper also provides examples to demonstrate the application of the approach, as well as recommendations and potential future work.

external hazards↗
DOE OSTI2023

Electron–phonon physics from first principles using the EPW code

EPW is an open-source software for ab initio calculations of electron–phonon interactions and related materials properties. The code combines density functional perturbation theory and maximally localized Wannier functions to efficiently compute electron–phonon coupling matrix elements, and to perform predictive calculations of temperature-dependent properties and phonon-assisted quantum processes in bulk solids and low-dimensional materials. Here, we report on significant developments in the code since 2016, namely: a transport module for the calculation of charge carrier mobility under electric and magnetic fields using the Boltzmann transport equation; a superconductivity module for calculations of phonon-mediated superconductors using the anisotropic multi-band Eliashberg theory; an optics module for calculations of phonon-assisted indirect transitions; a module for the calculation of small and large polarons without supercells; and a module for calculating band structure renormalization and temperature-dependent optical spectra using the special displacement method. For each capability, we outline the methodology and implementation and provide example calculations.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Simplified Approach for Scoping Assessment of Non-LWR Source Terms

This report describes a structure to aid in evaluation of release mitigation strategies across a range of reactor technologies. The assessment performed for example reactor concepts utilizes previous studies of postulated accident sequences for each reactor concept. This simplified approach classifies release mitigation strategies based on a range of barriers, physical attenuation processes, and system performance. It is not, however, intended to develop quantitative estimates of radiological release magnitudes and compositions to the environment. Rather, this approach is intended to identify the characteristics of a reactor design concepts release mitigation strategies that are most important to different classes of accident scenarios. It uses a scoping methodology to provide an approximate, order-of-magnitude, estimate of the radiological release to the environment and associated off-site consequences. This scoping method is applied to different reactor concepts, considering the performance of barriers to fission product release for these concepts under sample accident scenarios. The accident scenarios and sensitivity evaluations are selected in this report to evaluate the role of different fission product barriers in ameliorating the source term to the environment and associated off-site consequences. This report applies this structure to characterize how release mitigation measures are integrated to define overall release mitigation strategies for High Temperature Gas Reactors (HTGRs), Sodium Fast Reactors (SFRs), and liquid fueled Molten Salt Reactors (MSRs). To support this evaluation framework, factors defining a chain of release attenuation stages, and thus an overall mitigation strategy, must be established through mechanistic source term calculations. This has typically required the application of an integral plant analysis code such as MELCOR. At present, there is insufficient evidence to support a priori evaluation of the effectiveness of a release mitigation strategy for advanced reactor concepts across the spectrum of events that could challenge the radiological containment function. While it is clear that these designs have significant margin to radiological release to the environment for the scenarios comprising the design basis, detailed studies have not yet been performed to assess the risk profile for these plants. Such studies would require extensive evaluation across a reasonably complete spectrum of accident scenarios that could lead to radiological release to the environment.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2022

Submersible Multistage Centrifugal Pump for Versatile Test Reactor Cartridge Test Loop

Submersible multistage centrifugal pumps are ideal for pumping in narrow confined spaces and achieving necessary head pressures and flow rates. Once a diameter is determined then manipulation of the number of stages and motor speed are all that are required to meet desired flow conditions. The Versatile Test Reactor (VTR) closed loop cartridge systems will need forced convection cooling independent of the main reactor. A multistage centrifugal pump can meet the necessary flow rates and pumping pressures while minimizing space taken. The pump considered for this work was based off a deep well submersible pump, a variation of a multistage centrifugal pump. We experimented with two pump sizes, 5 cm (2 inch) and 7.5 cm (3 inch) diameters. These diameters were chosen to fit into the inner diameter of standard 5 and 7.5 (2 and 3 inch) Schedule 40 pipe, respectively. This made the design for the test loop both simpler and less expensive as the need for an engineered pump housing was eliminated. Initial test cartridge planning indicated space for only a 5 cm (2 inch) diameter pump, though early testing of this size showed the need for an abnormally high-speed and high-power motor. Fine tuning of the cartridge design allowed a pump size increase to 7.5 cm (3 inches), which was the pump size most extensively tested in this work. The test loop is composed of various sizes of PVC and aluminum piping components in a loop configuration. The pump is driven by a Pittman 250 W (1/3 horsepower) electric motor with maximum speed of 3,450 RPM. Testing consisted of running the pump at a constant motor speed while varying a control valve to restrict flow through the loop, with differential pressure and flow rate recorded. This was done for one and two stage configurations for the 5 cm (2 inch) diameter impeller design and one, two, and three stage configurations for the 7.5 cm (3 inch diameter) impeller design, respectively. Due to pumping power requirements, two and three stage 7.5 cm (3 inch) diameter impeller testing at higher flowrates lowered the motor speed substantially. In regions where motor speed could not be maintained constant, the data were discarded. The test loop was also reconfigured to allow for the pump to be tested for pressure drop in a stalled or inoperable (0 RPM) flow condition. Demonstration of adequate natural convection cooling of the test cartridge fuel type is necessary under accident conditions, and this will depend upon the flow resistance through the impeller assembly when the pump is not operating. Thus, accurate knowledge of the effective impeller assembly loss coefficient is important for safety evaluations. The test loop was modified to provide water inlet and outlets on either side of the pump impeller stack, and a metered flow of lab water was provided in order to measure the pressure drop across the cartridges as a function of flowrate. Data from the pump head curve testing developed as part of this work and supported by analysis using pump head affinity laws indicates that a three stage 7.5 cm (3 inch) pump impeller design will meet target requirements for coolant flow within the VTR cartridge sodium cartridge at full power conditions [1] with margin; this corresponds to a flowrate of 45 l/min (12 gpm) at a pressure drop of 6.1 m (20 feet) of water head. The results of the pressure loss measurements across the impeller assembly when the pump is stationary (i.e., at 0 RPM) indicate that the pressure loss coefficient is 0.921 for a two impeller stack configuration; this value is calculated based on the flow velocity through the minimum available flow area within a single stage of the impeller which corresponds to 1.4 cm2.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2021

Apparatus and method for safety analysis evaluation with data-driven workflow

An apparatus and method for system safety analysis evaluation is provided, the apparatus including processing circuitry configured for generating a calculation matrix for a system, generating a plurality of models based on the calculation matrix, performing a benchmarking or convolution analysis of the plurality of models, identifying a design envelope based on the benchmarking or convolution analysis, deriving uncertainty models from the benchmarking or convolution analysis, deriving an assessment judgment based on the uncertainty models and acceptance criteria, defining one or more limiting scenarios based on the design envelope, and determining a safety margin in at least one figure-of-merit for the system based on the design envelope and the acceptance criteria.

Martin, Robert P.↗
DOE OSTI2023

Apparatus and method for safety analysis evaluation with data-driven workflow

An apparatus and method for system safety analysis evaluation is provided, the apparatus including processing circuitry configured for generating a calculation matrix for a system, generating a plurality of models based on the calculation matrix, performing a benchmarking or convolution analysis of the plurality of models, identifying a design envelope based on the benchmarking or convolution analysis, deriving uncertainty models from the benchmarking or convolution analysis, deriving an assessment judgment based on the uncertainty models and acceptance criteria, defining one or more limiting scenarios based on the design envelope, and determining a safety margin in at least one figure-of-merit for the system based on the design envelope and the acceptance criteria.

Martin, Robert P.↗
DOE OSTI2024

Direct numerical simulations of three-component Rayleigh–Taylor mixing and an improved model for multicomponent reacting mixtures

We present direct numerical simulations of a three-layer Rayleigh–Taylor instability (RTI) problem with a configuration based on the experiments of Suchandra & Ranjan ( J. Fluid Mech. , vol. 974, 2023, A35) and Jacobs & Dalziel ( J. Fluid Mech. , vol. 542, 2005, pp. 251–279). The problem consists of a layer of light fluid between two layers of heavy fluid with an Atwood number of 0.3. These simulations are first validated through comparison with available experimental data. The validated simulations are then utilized to analyse statistics in this three-component flow. First, length scales are examined utilizing spectra and two-point spatial correlations of velocity and species concentration fluctuations. Next, joint probability density functions (p.d.f.s) of species concentration are compared against several model p.d.f.s representing generalizations of the bivariate beta distribution. Notably, the joint p.d.f.s do not appear to be accurately described by a Dirichlet distribution, indicating the marginal distributions do not conform to a beta distribution. Finally, similarity of the present configuration to three-component mixing found in inertial confinement fusion (ICF) applications is exploited to develop and validate an improved model for the impact of multicomponent mixing on thermonuclear (TN) reaction rates. A single time instant from the present simulations is chosen for a TN burn calculation under the hypothetical assumption of ICF materials and temperatures. Total TN output from this second calculation is then compared against the prediction of the improved model. The new model is found to accurately predict TN reaction rates in both premixed and non-premixed configurations.

42 ENGINEERING↗
DOE OSTI2025

Cryogenic thermal modeling of microwave high density signaling

Superconducting quantum computers require microwave control lines running from room temperature to the mixing chamber of a dilution refrigerator. Adding more lines without preliminary thermal modeling to make predictions risks overwhelming the cooling power at each thermal stage. In this paper, we investigate the thermal load of SC-086/50-SCN-CN semi-rigid coaxial cable, which is commonly used for the control and readout lines of a superconducting quantum computer, as we increase the number of lines to a quantum processor. We investigate the makeup of the coaxial cables, verify the materials and dimensions, and experimentally measure the total thermal conductivity of a single cable as a function of the temperature from cryogenic to room temperature values. We also measure the cryogenic DC electrical resistance of the inner conductor as a function of temperature, allowing for the calculation of active thermal loads due to Ohmic heating. Fitting this data produces a numerical thermal conductivity function used to calculate the static heat loads due to thermal transfer within the wires resulting from a temperature gradient. The resistivity data is used to calculate active heat loads, and we use these fits in a cryogenic model of a superconducting quantum processor in a typical Bluefors XLD1000-SL dilution refrigerator, investigating how the thermal load increases with processor sizes ranging from 100 to 225 qubits. We conclude that the theoretical upper limit of the described architecture is approximately 200 qubits. However, including an engineering margin in the cooling power and the available space for microwave readout circuitry at the mixing chamber, the practical limit is approximately 140 qubits.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2025

Geospatial analysis of preterm and small-for-gestational age births in Washington D.C.

Background: This study is based on the recognition that adverse pregnancy outcomes significantly affect maternal and infant health, leading to increased morbidity and mortality. These outcomes are shaped by a complex interplay of individual-level factors—like maternal age and education—and community-level influences, including socio-economic status and access to healthcare. Understanding these determinants is crucial for developing effective public health strategies, especially for marginalized populations, by identifying high-risk areas and informing targeted interventions that address both individual and structural barriers. Methods: We utilized geospatial analysis to explore the association between individual- and community-level factors and adverse pregnancy outcomes, specifically preterm birth (PTB) and small-for-gestational-age (SGA) birthweight in Washington, D.C. We used Empirical Bayes smoothing methods to calculate rates of adverse birth outcomes from 2010 to 2018 at the U.S. Census tract–level. Spatial scan statistics were used to investigate if adverse birth outcomes clustered in specific areas. ANOVA tests were conducted for individual- and community-level factors within identified clusters. Results: Spatial analysis identified significant high-risk clusters for PTB and SGA infants primarily in southeastern Washington, D.C., particularly in Wards 7 and 8. Individuals residing within these clusters experienced a 47% increased risk of PTB (RR = 1.467) and a 56% increased risk of SGA (RR = 1.560) compared to those outside clusters. Space–time analysis revealed temporal variation, with PTB clusters persisting from 2011 to 2014 and SGA clusters extending through 2017. Compared to low-risk clusters, high-risk clusters had younger birthing individuals (mean age ~26.5 vs. ~33 years), lower maternal college degree attainment (~20% vs. ~80%), higher rates of late or no prenatal care (~16% vs. 11%), and increased prevalence of smoking and hypertension (all P < 0.001). Community-level indicators showed lower median household incomes ($\$40,000$ vs. ~$\$105,000$), greater poverty (~16% vs. ~7% below $\$10,000$/year), higher public assistance use (~32% vs. ~5%), and reduced healthcare access (greater distances to emergency and specialty care) in high-risk areas (all P < 0.001). Neighborhood deprivation indices were significantly elevated, commutes were longer, and population density was lower in these clusters. These findings highlight that adverse birth outcomes cluster in neighborhoods with pronounced socioeconomic and health disparities. Conclusion: High-risk birth clusters highlight intertwined factors: individual, socio-economic, and geographic. Addressing these requires comprehensive interventions focusing on social and structural determinants of health.

Birth outcomes↗
NASA NTRS1988

Multifractal spectra in homogeneous shear flow

Employing numerical simulations of 3-D homogeneous shear flow, the associated multifractal spectra of the energy dissipation, scalar dissipation and vorticity fields were calculated. The results for (128) cubed simulations of this flow, and those obtained in recent experiments that analyzed 1- and 2-D intersections of atmospheric and laboratory flows, are in some agreement. A two-scale Cantor set model of the energy cascade process which describes the experimental results from 1-D intersections quite well, describes the 3-D results only marginally.

Deane, A. E.↗
DOE OSTI2021

NuScale Pressure and Temperature Limits Methodology Using Finite Element Analysis

Per 10 CFR 50 Appendix G, the pressure-temperature (P-T) limits curves and minimum temperature must be established to provide adequate margins for ferritic pressure-retaining components of the reactor coolant pressure boundary; this is to protect against brittle failure during any normal operating conditions, including anticipated operational occurrences and system hydrostatic tests, to which the pressure boundary may be subjected over its service lifetime. Specifically, ASME Code Section XI Appendix G procedures must be used for P-T limits calculation considering the pressure and temperature at various operating transient conditions. However, the elastic fracture mechanics solutions in Section XI are only suitable for cylindrical reactor pressure vessel (RPV) beltline without geometric discontinuities. Hence, these solutions are not suitable for postulated flaws near the core support blocks attached to the NuScale RPV inside surface, which is part of the beltline. As a result, NuScale has used finite element analysis to calculate thermal stress and stress intensity factor for the postulated flaws. The solutions using finite-element analysis have been validated using the formulations for straight cylinders for both axial and circumferential flaws. In addition, special considerations are given to the RPV beltline nil-ductility transition temperature (RTNDT) due to neutron irradiation occurring at lower temperatures than conventional plants. The paper summarizes the methodology and finite-element models used to develop P-T limits curves for NuScale RPV at the end of its 60-year design life.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2026

Revisiting the Anisotropic Complex Refractive Indices of Sodium Nitrate for Interpretation of the Reflectance Spectrum of Pressed Pellets

Reflectance spectroscopy is notoriously confounding in that the measured spectral response is highly dependent upon the morphology of the sample. Fortunately, all such perturbations are neatly encoded by the complex refractive index of the sample. Herein, we seek to quantitatively model the measured infrared reflectance spectrum of a specularly flat pressed pellet sample of the birefringent compound, sodium nitrate. Single crystals of sodium nitrate were synthesized via a slow evaporation process and spectroscopically analyzed using polarization-dependent infrared single-angle reflectance spectroscopy. The anisotropic complex refractive index was measured from 7500 to 300 cm-1 (1.33 to 33.33 µm). The deduced anisotropic optical constants were found to be consistent with those previously reported. Once measured and validated, the optical constants were applied to model the pressed pellet reflectance spectrum. It was evident that an average of the anisotropic refractive indices was insufficient to account for the measured pellet reflectance. In order to account for contributions of all possible microcrystalline orientations within the pellet, the Python package PYELLI was used to calculate a basis set of orientation-dependent reflection spectra spanning the distinct ? and ? Euler rotations of the uniaxial crystal. When the population of orientations was allowed to vary freely in a spectral fit analysis, the fit-deduced orientations were tightly clustered along f = 45º, hinting at residual anisotropy in the pressed pellet sample. Conversely, an equally valid spectral fit (with marginally worse fit metric) was obtained when the population was constrained to an isotropic distribution of orientations. Subsequent non-zero cross-polarization reflectance measurements likewise suggested anisotropy in the pellet. However, both grazing incidence wide-angle x-ray scattering and scanning electron microscopy measurements revealed that the microcrystal orientations at the surface of the pressed pellet sample were isotropically distributed (and that the average crystallite size was larger than ?/10). Application of the measured complex refractive indices for modeling the reflectance spectrum of the pressed pellet, and rectification of these seemingly contradictory observations will be discussed.

Wilhelm, Michael J.↗