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DOE OSTI2024

Final Report on Predictive Analyses of PRD as Function of Anomalies

This report summarizes the work completed in FY-2024 to analyze the power reactivity decrement (PRD) concepts of the ARC-100 core. The PRD has been traditionally defined by the reactivity change from a hot zero power (HZP) to a particular power. Consequently, the PRD accounts for the core reactivity changes due to increase coolant temperature gradient axially and radially across the core, and increased fuel temperature. The coolant temperature gradient leads to sodium and structure density changes, to radial core expansion from assembly flowering and bowing (due to axial and radial temperature gradients within the assemblies), and to control rod driveline thermal expansion. The fuel temperature increase associated with coolant temperature and power increases leads to Doppler effect and axial thermal expansion. In this work, the normal operating Hot Full Power (HFP) state is the only power level of interest, so analyses focus on the PRD calculated from HZP to HFP. The PRD has been used to assess the reactor safety features asymptotically in unprotected accident scenarios, including the loss of heat sink (LOHS), loss of flow (LOF), and transient overpower (TOP) without scram. The PRD concept relies on the “global” reactivity coefficients A, B, and C that are estimated based on “individual” reactivity effects (Doppler, sodium density, etc.). The objectives of this work are: 1) to improve and verify the methodology used to calculate the ABC coefficients used in the PRD, 2) to assess if the PRD can be used to reliably identify abnormal events. This report fulfills the FY-2024 scope of WBS#1.15.8.3 activity, “ANL0120 – Predictive Analyses of PRD as function of deformation”. The PRD concept is described in Sections 2. Additional effort in refining the methodology for core bowing modeling is performed in Sections 3. Then, two verification exercises are proposed in Section 4 to benchmark these coefficients based on direct neutronic-only calculations and on dynamic core transient simulations. Finally, the PRD approach is assessed for the detection of several unexpected events, such as primary flow perturbation or improper fuel loading, in Section 5.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

DOE OSTI2024

Role of Short-Range Order on Diffusion Coefficients in the Li–Mg Alloy

Li–Mg alloys are important because of their beneficial role in fostering uniform plating and stripping of lithium in all-solid-state batteries. The alloy Li x Mg 1–x forms a solid solution on the BCC crystal structure when the lithium content is greater than x ≈ 0.3. The activation barriers of lithium and magnesium exchanges with a vacancy, crucial for substitutional diffusion, are predicted to be exceptionally low and almost identical, with negligible dependence on the alloy composition. The equilibrium vacancy concentration at room temperature is predicted to be very low, and it also remains almost constant with no dependence on Mg content in the alloy (for x Li ≥ 0.5). Nevertheless, both experiments and kinetic Monte Carlo simulations indicate that the tracer diffusion coefficients decrease by almost an order of magnitude with the addition of Mg to the alloy. In this contribution, the crucial role that chemical short-range order plays in affecting the diffusion coefficients is studied. Chemical short-range order is found to increase the effective activation barrier for lithium and magnesium diffusion by making successive atomic hops with vacancies correlated.

36 MATERIALS SCIENCE↗

NASA NTRS2021

Spectral attenuation coefficients from measurements of light transmission in bare ice on the Greenland Ice Sheet

Light transmission into bare glacial ice affects surface energy balance, biophotochemistry, and light detection and ranging (lidar) laser elevation measurements but has not previously been reported for the Greenland Ice Sheet. We present measurements of spectral transmittance at 350–900 nm in bare glacial ice collected at a field site in the western Greenland ablation zone (67.15∘ N, 50.02∘ W). Empirical irradiance attenuation coefficients at 350–750 nm are ∼ 0.9–8.0 m−1 for ice at 12–124 cm depth. The absorption minimum is at ∼ 390–397 nm, in agreement with snow transmission measurements in Antarctica and optical mapping of deep ice at the South Pole. From 350–530 nm, our empirical attenuation coefficients are nearly 1 order of magnitude larger than theoretical values for optically pure ice. The estimated absorption coefficient at 400 nm suggests the ice volume contained a light-absorbing particle concentration equivalent to ∼ 1–2 parts per billion (ppb) of black carbon, which is similar to pre-industrial values found in remote polar snow. The equivalent mineral dust concentration is ∼ 300–600 ppb, which is similar to values for Northern Hemisphere warm periods with low aeolian activity inferred from ice cores. For a layer of quasi-granular white ice (weathering crust) extending from the surface to ∼ 10 cm depth, attenuation coefficients are 1.5 to 4 times larger than for deeper bubbly ice. Owing to higher attenuation in this layer of near-surface granular ice, optical penetration depth at 532 nm is 14 cm (20 %) lower than asymptotic attenuation lengths for optically pure bubbly ice. In addition to the traditional concept of light scattering on air bubbles, our results imply that the granular near-surface ice microstructure of weathering crust is an important control on radiative transfer in bare ice on the Greenland Ice Sheet ablation zone, and we provide new values of flux attenuation, absorption, and scattering coefficients to support model development and validation.

IceSat-2↗

DOE OSTI2021

Stress- and Time-Dependent Formation of Self-Lubricating In Situ Carbon (SLIC) Films on Catalytically-Active Noble Alloys

Abstract Low shear strength (30 MPa) organic films were grown in situ on Pt 0.9 Au 0.1 surfaces via cyclic sliding contact in dry N 2 with trace concentrations of ambient hydrocarbons. We present a systematic investigation of the stress- and time-dependent film formation. Steady-state friction coefficients were found to be as low as µ ~ 0.015 and inversely proportional to contact pressure, revealing non-Amontonian behavior. Above a Hertzian contact pressure of ~500 MPa, shear strength dropped, indicating an activated process. Raman spectroscopy identified non-uniformity in areal coverage and relative order with contact pressure. Regions of steady-state low-friction behavior exhibited spectra similar to DLC coatings. Atomic force microscopy was used to study the formation and growth of films at the nanoscale. Stress- and time-dependent measurements suggested a sublinear increase of film volume with time, and a transition from growth to wear at a Hertzian contact pressure of ~1.2 GPa.

Jones, Morgan R.↗

NASA NTRS1981

Potential application of satellite radar to monitor soil moisture

The microwave backscattering characteristics of soils as a function of moisture content are reviewed as a basis for the evaluation of the applicability of satellite radar to soil moisture determinations. Results of experiments showing the dependence of the complex dielectric constant, power reflection coefficient and backscattering coefficient of soil on its volumetric moisture content are presented. Results of a research program using the truck-mounted University of Kansas microwave active spectrometer to determine if, by the proper choice of sensor frequency, polarization and incidence, the sensor dynamic range in response to moisture variations may be greater than its response to other variations are considered in detail, and the optimum conditions of frequency (between 4 and 5 GHz), angular incidence (between 7 and 20 deg from nadir) and polarization (HH) obtained are indicated. An empirical model for the backscattering coefficient as a function of gravimetric moisture content derived on the basis of the experimental data is presented, and it is noted that available airborne and spaceborne data confirm the results of the ground-based sensors.

Ulaby, F. T.↗

DOE OSTI2022

Atomistic thermodynamics and kinetics of dicalcium silicate dissolution

Low-temperature cement manufacturing has garnered academic and industrial attention for its low environmental footprints. However, the sluggish hydration kinetics of the resultant cement affects their early-age strength development. This motivates fundamental studies to unravel the mechanistic picture of the dissolution process and discover science-informed pathways to accelerate hydration. Standard atomistic simulations seldomly exceed a microsecond making them impractical to study slow dissolution processes. We are using rare event sampling techniques, we provide the mechanistic picture of Ca 2+ ion dissolution from a kink site on the dicalcium silicate surface. The Ca 2+ ion dissolution is comprised of two sequential stages: breaking restraints from the kink sites to form a ledge adatom and detaching from the ledge/terrace adatom sites into the solution. The first and second stages feature free energy barriers of ~63 kJ/mol and ~ 29 kJ/mol respectively, making the first stage the rate-limiting step of the entire Ca 2+ dissolution kinetics. Using the reactive flux method, the rate and equilibrium constants for each reaction step are calculated, which yield the Ca 2+ ion activity of ~1.03 × 10 -5 . The diffusion calculations indicate that the surface effects lower the self-diffusion coefficient of Ca 2+ ions at the solid-water interface.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Quantitative nanoscale tracking of oxygen vacancy diffusion inside single ceria grains by in situ transmission electron microscopy

Oxygen vacancy formation and migration in ceria is critical to its electrochemical and catalytic properties in systems for chemical and energy transformation, but its quantification is rather challenging especially at atomic-scale because of disordered distribution. Here we report a rational approach to track oxygen vacancy diffusion in single grains of pure and Sm-doped ceria at -20 °C to 160 °C using in situ (scanning) transmission electron microscopy ((S)TEM). To create a gradient in oxygen vacancy concentration, a small region (~30 nm in diameter) inside a ceria grain is reduced to the C-type CeO 1.68 phase by the ionization or radiolysis effect of a high-energy electron beam. The evolution in oxygen vacancy concentration is then mapped through lattice expansion measurement using scanning nano-beam diffraction or 4D STEM at a spatial resolution better than 2 nm; this allows direct determination of local oxygen vacancy diffusion coefficients in a very small domain inside pure and Sm-doped ceria at different temperatures. Further, the activation energies for oxygen transport are determined to be 0.59, 0.66, 1.12, and 1.27 eV for pure CeO 2 , Ce 0.94 Sm 0.06 O 1.97 , Ce 0.89 Sm 0.11 O 1.945 , and Ce 0.8 Sm 0.2 O 1.9 , respectively, implying that activation energy increases due to impurity scattering. The results are qualitatively supported by density functional theory (DFT) calculations. In addition, our in situ TEM investigation reveals that dislocations impede oxygen vacancy diffusion by absorbing oxygen vacancies from the surrounding areas and pinning them locally. With more oxygen vacancies absorbed, dislocations show extended strain fields with local tensile zone sandwiched between the compressed ones. Therefore, dislocation density should be reduced in order to minimize the resistance to oxygen vacancy diffusion at low temperatures.

36 MATERIALS SCIENCE↗

DOE OSTI2018

A DFT analysis of the ground and charge-transfer excited states of Sc 3 N@I h –C 80 fullerene coupled with metal-free and zinc-phthalocyanine

Endohedral metallofullerenes and phthalocyanine derivatives are recognized as excellent active materials in organic photovoltaics (OPVs). The tri-metallic nitride endohedral C 80 fullerenes have greater absorption coefficients in the visible region and electron-accepting abilities similar to C 60 , which can allow for higher efficiencies in OPV devices. Here, we have investigated the ground and charge transfer excited states of two co-facial donor–acceptor (D–A) molecular conjugates formed by the non-covalent coupling of trimetallic nitride endohedral fullerene (Sc 3 N@I h –C 80 ) with metal-free (H 2 Pc) and zinc-phthalocyanine (ZnPc) chromophores using DFT calculations. The charge transfer (CT) excitation energies are calculated using the perturbative delta-SCF method that enforces orthogonality between the ground and excited states. The binding energies calculated using the PBE and DFT-D3 methods indicate that the dispersion effects play an important role in the stabilization of these complexes. The ground state dipole moment of the Sc 3 N@C 80 –H 2 Pc dyad is much larger than that of Sc 3 N@C 80 –ZnPc, but this is reversed in the excited state where the dipole moment of Sc 3 N@C 80 –ZnPc increases significantly. The lowest few excitation energies in the gas phase for the two complexes are very close, in the range of 1.51–2.66 eV for Sc 3 N@C 80 –ZnPc and 1.51–2.71 eV for the Sc 3 N@C 80 –H 2 Pc complex. However, the lower ionization potential and lower exciton binding energy make the Sc 3 N@C 80 –ZnPc dyad a better candidate for OPVs as compared to the Sc 3 N@C 80 –H 2 Pc dyad.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

Epitaxial growth of rock salt MgZrN 2 semiconductors on MgO and GaN

Ternary nitride compound semiconductors have attracted recent attention as electronic materials since their properties can be tuned by cation stoichiometry and ordering. A recently discovered example is MgZrN 2 , a ternary analog to the rock salt semiconductor ScN. MgZrN 2 has a larger bandgap and stronger dielectric response than the binary compound. Polycrystalline thin films of MgZrN 2 have been studied, but demonstration of high-quality growth is still required to establish its suitability for technological applications. Here, we report on epitaxial growth of MgZrN 2 thin films on (100) and (111) MgO substrates and (001) GaN templates. The MgZrN 2 composition is confirmed by Rutherford backscattering spectrometry, showing no oxygen in the film except for a thin surface oxide layer. Epitaxial growth results in MgZrN 2 with x-ray diffraction rocking curves with a full-width at half-maximum in the range of 0.3–3.0°, depending on the substrate. Transmission electron microscopy analysis of the MgZrN 2 film grown on a (111) MgO substrate confirms epitaxial growth and shows a sharp film/substrate interface. In-plane temperature-dependent Hall effect measurements show that the material is an n-type semiconductor with a relatively high concentration ( n 300K ≈ 10 19 –10 20 cm -3 ) of thermally activated electrons. Room-temperature transport measurements show a conductivity of 25 S cm -1 and a Seebeck coefficient of -80 μ V K -1 . Overall, these results provide an important step toward integration of rock salt MgZrN 2 with other technological nitrides for device applications.

36 MATERIALS SCIENCE↗

NASA NTRS1979

Silicon Materials Task of the Low Cost Solar Array Project, Phase 3. Effect of Impurities and Processing on Silicon Solar Cells

The effects of impurities, various thermochemical processes, and any impurity process interactions on the performance of terrestrial silicon solar cells are defined. Determinations of the segregation coefficients of tungsten, tantalum, and cobalt for the Czochralski pulling of silicon single crystals are reported. Sensitive neutron activation analysis was used to determine the metal impurity content of the silicon while atomic absorption was used to measure the metal content of the residual liquid from which the doped crystals were grown. Gettering of Ti doped silicon wafers improved cell performance by one to two percent for the highest temperatures and longest times. The HCl is more effective than POCl3 treatments for deactivating Ti but POCl3 and HCl produced essentially identical results for Mo or Fe.

Hopkins, R. H.↗

NASA NTRS1985

Contributions to the finite element solution of the fan noise radiation problem

The radiation of fan generated noise to the far field from a nacelle of realistic geometry is investigated using the finite element method. Several innovations have been introduced to minimize the computational requirements and create a highly efficient numerical scheme. The innovations include: (1) formulation of the problem in terms of velocity potential and density in such a way that no inlet mean flow velocity derivatives are required in the field equations, (2) the use of 'wave envelope' elements in an outer region permitting a grid much coarser than would be used for conventional finite elements, (3) the use of a mesh which deforms with an increase of forward flight speed so that mesh lines are always lines of constant phase and rays for a point source, permitting the use of wave envelope elements and simple boundary conditions for any case of forward velocity, (4) an efficient scheme for introducing the noise source via modal amplitude coefficients, and (5) the use of a frontal solution technique which for physically realistic problems drastically reduces the active storage requirements. The finite element scheme is outlined, as are the specific details of the innovations. Results are given for cases where comparable experimental data are available.

Eversman, W.↗

NASA NTRS1995

Dual Active Surface Heat Flux Gage Probe

A unique plug-type heat flux gage probe was tested in the NASA Ames Research Center 2x9 turbulent flow duct facility. The probe was fabricated by welding a miniature dual active surface heat flux gage body to the end of a hollow metal cylindrical bolt containing a metal inner tube. Cooling air flows through the inner tube, impinges onto the back of the gage body and then flows out through the annulus formed between the inner tube and the hollow bolt wall. Heat flux was generated in the duct facility with a Huels arc heater. The duct had a rectangular cross section and one wall was fabricated from 2.54 centimeter thick thermal insulation rigid surface material mounted onto an aluminum plate. To measure heat flux, the probe was inserted through the plate and insulating materials with the from of the gage located flush with the hot gas-side insulation surface. Absorbed heat fluxes measured with the probe were compared with absorbed heat fluxes measured with six water-cooled reference calorimeters. These calorimeters were located in a water-cooled metal duct wall which was located across from the probe position. Correspondence of transient and steady heat fluxes measured with the reference calorimeters and heat flux gage probe was generally within a satisfactory plus or minus 10 percent. This good correspondence was achieved even though the much cooler probe caused a large surface temperature disruption of 1000K between the metal gage and the insulation. However, this temperature disruption did not seriously effect the accuracy of the heat flux measurement. A current application for dual active surface heat flux gages is for transient and steady absorbed heat flux, surface temperature and heat transfer coefficient measurements on the surface of an oxidizer turbine inlet deflector operating in a space shuttle test bed engine.

Liebert, Curt H.↗

NASA NTRS1993

Nearly steady flows in GONG prototype data

Doppler velocity images obtained with the GONG prototype instrument were analyzed to measure the nearly steady photospheric flows. The data consists of 88 images each of velocity, intensity, and modulation obtained at 20:00 UT on 88 days from July 1992 to February 1994. Each velocity image was temporally filtered to remove the p-mode oscillations, masked to exclude active regions, and then analyzed using spherical harmonics and orthogonal functions as described by Hathaway (1992). The spectral coefficients show very consistent results for the entire time interval with some evidence of year-to-year variations. The rotation profile agrees well with previous results and exhibits a north-south asymmetry that reverses sign during the 20 month interval. The residual rotation velocities exhibit structures with amplitudes of approximately 5 m/s that may be related to torsional oscillations. The meridional circulation is directed from the equator toward the poles with a peak velocity in the photosphere of approximately 50 m/s. The higher order components are very weak but indicate a divergent flow from the mid-latitudes (opposite that found for the June 1989 data). The convective limb shift is well fit by a 3rd order polynomial. The convection spectrum has a prominent peak at spherical harmonic degrees of l approximately 150 with very little signal in the low degree modes. Analysis of this signal shows that there is no evidence for giant cell convection at the level of approximately 10 m/s for all modes up to l = 32.

Hathaway, David H.↗

NASA NTRS1996

Modeling the Benchmark Active Control Technology Wind-Tunnel Model for Application to Flutter Suppression

This paper describes the formulation of a model of the dynamic behavior of the Benchmark Active Controls Technology (BACT) wind-tunnel model for application to design and analysis of flutter suppression controllers. The model is formed by combining the equations of motion for the BACT wind-tunnel model with actuator models and a model of wind-tunnel turbulence. The primary focus of this paper is the development of the equations of motion from first principles using Lagrange's equations and the principle of virtual work. A numerical form of the model is generated using values for parameters obtained from both experiment and analysis. A unique aspect of the BACT wind-tunnel model is that it has upper- and lower-surface spoilers for active control. Comparisons with experimental frequency responses and other data show excellent agreement and suggest that simple coefficient-based aerodynamics are sufficient to accurately characterize the aeroelastic response of the BACT wind-tunnel model. The equations of motion developed herein have been used to assist the design and analysis of a number of flutter suppression controllers that have been successfully implemented.

Waszak, Martin R.↗

DOE OSTI2018

Revealing the Rate-Limiting Li-Ion Diffusion Pathway in Ultrathick Electrodes for Li-Ion Batteries

Increasing the loading of active materials by thickening the battery electrode coating can enhance the energy density of a Li-ion cell, but the trade-off is the much reduced Li + transport kinetics. To reach the optimum energy and power density for thick electrodes, the effective chemical diffusion coefficient of Li + (D Li ) must be maximized. However, the diffusion of Li + inside an electrode is a complex process involving both microscopic and macroscopic processes. Fundamental understandings are needed on the rate-limiting process that governs the diffusion kinetics of Li + to minimize the negative impact of the large electrode thickness on their electrochemical performance. In this study, lithium Ni–Mn–Co oxide (NMC) cathodes of various thicknesses ranging from 100 to 300 μm were used as a model system to study the rate-limiting diffusion process during charge/discharge. The rate-limiting diffusion coefficient of Li + was investigated and quantified, which was correlated to the electrochemical performance degradation of thick electrodes. Lastly, it is revealed here that the under-utilization of the active material was caused by the limited diffusion of Li + inside the porous electrode, leading to a critical electrode thickness, beyond which the specific capacity was significantly reduced.

25 ENERGY STORAGE↗

NASA NTRS1998

The use of in-flight foot pressure as a countermeasure to neuromuscular degradation

The purpose of this study was to determine whether applying foot pressure to unrestrained subjects during space flight could enhance the neuromuscular activation associated with rapid arm movements. Four men performed unilateral arm raises while wearing--or not wearing--specially designed boots during a 81- or 115-day space flight. Arm acceleration and surface EMG were obtained from selected lower limb and trunk muscles. Pearson r coefficients were used to evaluate similarity in phasic patterns between the two in-flight conditions. In-flight data also were magnitude normalized to the mean voltage value of the muscle activation waveforms obtained during the no-foot-pressure condition to facilitate comparison of activation amplitude between the two in-flight conditions. Foot pressure enhanced neuromuscular activation and somewhat modified the phasic features of the neuromuscular activation during the arm raises.

Mir Project↗

NASA NTRS2002

Dynamical Studies of the Middle Atmosphere Using High Resolution Doppler Imager Observations

This report summarizes the activities of NASA grant NAG5-11068, "Dynamicai Studies of the Middle Atmosphere Using High Resolution Doppler Imager Observations." The High Resolution Doppler Imager (HRDI) on the Upper Atmosphere Research Satellite (UARS) has been providing direct measurements of the Earth's horizontal wind field in the stratosphere, mesosphere and lower thermosphere. Mesospheric temperatures, ozone, and O((sup 1) D) densities, and stratospheric aerosol extinctions coefficients, are also retrieved. The goal of HRDI is to measure the vector winds in the stratosphere (10-40 km), mesosphere, and lower thermosphere (approximately 50-120 km) during the day, and the lower thermosphere at night (approximately 95 km) to an accuracy of 5 m/s. The horizontal wind vector is measured by observing the Doppler shift of rotational lines of molecular oxygen along two lines of sight. In addition to winds, temperatures and volume emission rates are determined in the mesosphere and lower thermosphere, from which ozone and O((sup 1) D) concentrations can be derived, and aerosol scattering coefficients are determined in the stratosphere. UARS was launched on September 12, 1991, into a 585-km circular orbit inclined 57 degrees to the equator HRDI was activated September 28, 1991 and following a period of checkout and adjustment of the instrument parameters, scientific observations began November 2, 199 1. HRDI operated nearly continuously from launch until April 1995. At that time the UARS solar array drive failed, forcing the instruments to time-share the available power. From July 1995 to July 1996 HRDI operated approximately 50% of the time. At that point, one of the three spacecraft batteries failed and from then until September 1998 the duty cycle was less than 20% per month, At that time it was determined that HRDI could operate during each daytime pass, which increased the daytime duty cycle to close to l00%, while nighttime operations were limited to about a week per month. In the fall of 1999, the second tape recorder failed requiring a real time contact with a TRDSS satellite to retrieve that data. This resulted in about 60% data collection efficiency. Finally, in the summer of 2000, the second star sensor failed requiring the spacecraft attitude to be controlled by a three axis magnetometer and sun sensor. This resulted in a loss of attitude knowledge but operations continue with the anticipation of correcting the attitude. A new method for determining the tide and mean structure from satellite data in conjunction with a new tidal model has been devised. For brevity, it shall be referred to as the TMAT or Tide-Mean Assimilation Technique. Most previous methods of tidal analysis are based on various ways of slicing the data set.

Skinner, Wilbert↗

NASA NTRS2019

Method for Deriving Telescope Specifications for Earth-Detecting Coronagraphs and Its Use in Prioritizing Technology Development Investments

Different potential exoplanet mission concepts require different enabling and enhancing technologies. Decisions regarding prioritizing the development of these technologies can be made using a Science-Driven Systems-Engineering framework. The white paper makes the following specific recommendations. (1) Any potential telescope/coronagraph combination should develop a wavefront stability error budget using the method described in this white paper. That error budget will inform discussions about what technology development will be needed to enable the mission. (2) Enhancing and enabling technologies requiring investment include: low noise reaction wheels or control moment gyros; micro-thruster technology; active vibration isolation; materials and design practice for making lightweight stiff structures and optical components; 200-hertz wavefront sensing and control; 500-hertz sub-picometer-precision edge sensor and position actuators; non-destructive process to quantify CTE (Coefficient of Thermal Expansion) homogeneity of 4-meter class mirrors to an uncertainty of plus or minus 1 parts per billion per degree Kelvin over a 100 by 100 sampling; laser gauge positional metrology system; and predictive active thermal control.

Space Mirror Technology↗