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DOE OSTI2023

The iron spin transition of deep nitrogen-bearing mineral Fe3N1.2 at high pressure

Abstract Nitrogen is an essential element for life, one of the most abundant volatiles in the atmosphere, and an important component in the Earth’s interior, where iron nitride is an essential host of deep nitrogen. Here, we investigate the pressure-induced electronic spin-pairing transition of iron in siderazot (Fe3N1.2) at pressures up to 45.8 GPa at room temperature, using diamond-anvil cell techniques coupled with synchrotron X-ray emission spectroscopy. The integrated intensity of the satellite emission peak (K′β) decreases upon compression but remains unchanged at pressures greater than 30.5 GPa. In other words, the high-spin to low-spin transition of iron in Fe3N1.2 starts immediately at very low pressures and completes at ~30.5 GPa. The iron spin transition completion pressures increase with the nitrogen concentration of hexagonal close-packed iron nitrides (i.e., Fe3N1.2, Fe7N3, and Fe2N). Moreover, the identity and concentration of light elements in binary iron-rich compounds such as Fe3N, Fe3C, Fe3P, Fe3S, Fe7C3, and Fe7N3, together with their crystal structure, could affect the iron spin transition pressures. The spin transition of iron-rich alloys could alter the bonding nature and the physical properties, including the thermal and electrical conductivity, thereby influencing the thermal state and evolution of planetary interiors.

Geochemistry & Geophysics↗

DOE OSTI2024

Extraction and separation of rare earth elements using LN resins in hydrochloric acid

The separation of the rare earth elements is essential for numerous scientific applications but remains a significant challenge due to the nearly identical chemical properties of the adjacent lanthanide elements. Eichrom’s LN series of extraction chromatographic resins feature organophosphorus extractants and are widely used to achieve adjacent lanthanide separations. While extensive characterization of these resins has been completed for nitric acid matrices, the use of hydrochloric acid is preferred for a variety of applications. Further, the extraction of the rare earth elements, La–Lu and Y, has been characterized on LN and LN2 resins in hydrochloric acid via batch uptake and column chromatographic studies.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗

NASA NTRS2010

Transforming Mean and Osculating Elements Using Numerical Methods

Mean element propagation of perturbed two body orbits has as its mathematical basis averaging theory of nonlinear dynamical systems. Averaged mean elements define the long-term evolution characteristics of an orbit. Using averaging theory, a near identity transformation can be found that transforms the mean elements back to the osculating elements that contain short period terms in addition to the secular and long period mean elements. The ability to perform the conversion is necessary so that orbit design conducted in mean elements can be converted back into osculating results. In the present work, this near identity transformation is found using the Fast Fourier Transform. An efficient method is found that is capable of recovering the osculating elements to first order

averaging↗

DOE OSTI2026

Two-stage formation-energy correction (NbZr, TaZr, VZr)

This bundle contains the scripts, the raw and corrected per-structure data, and the manuscript plots for the NbZr / TaZr / VZr BCC binary formation energies and the associated RMSDs. Why a two-stage correction is necessary: The "raw" formation energy of every relaxed VASP configuration is computed in the usual way, FE_raw(c) = E_alloy(c) - sum_i x_i * E_pure_i , where E_pure_i are the per-atom total energies of the pure-element reference structures (Nb, Ta, V, Zr in the same BCC supercell, with identical INCAR / KPOINTS / PAW choices). With perfectly consistent reference runs the raw FE should vanish at the two pure-element endpoints (x = 0 and x = 1) by construction. In practice this does not hold for two reasons that are present in our dataset: 1. Reference-energy inconsistency (composition-dependent bias). Even with identical input parameters, the pure-element runs (stored in `corrected_DFT_pure_element_runs/`) differ slightly from the values that would be implied by the alloy runs at near-pure compositions (a few meV/atom). This bias is approximately linear in concentration, because the residual error in E_pure_Nb (or E_pure_Ta / E_pure_V) propagates into FE_raw(c) as (1 - x) * dE_pure_1, and the corresponding error in E_pure_Zr propagates as x * dE_pure_2. Left uncorrected, this produces a non-physical "tilt" of FE_raw(x) and shifts the entire FE-vs-x cloud away from zero at the endpoints. 2. Endpoint anchoring against the audited true endpoints. The strict endpoint values (FE_x0_meVatom, FE_x1_meVatom in `corrected_fe_strict_endpoints_20260518/strict_endpoint_check_20260518.csv`) were re-derived from an independent cross-check of the pure-element runs. After stage 1 removes the linear bias, the near-pure compositions in the alloy dataset still extrapolate to values that differ slightly from these audited endpoints — because stage 1 is fit from a few near-end alloy bins, not from the audited pure-element references themselves. The README.txt file discusses how these issues are addressed by the two-stage correction, and describes folder layout, pipeline summary, and how to re-run.

36 MATERIALS SCIENCE↗

NASA NTRS1977

Maximum theoretical angular accuracy of planar and linear arrays of sensors

The maximum theoretical accuracy in the angular location of a radiating object that can be obtained by using a planar or linear array is studied. The elements are assumed to have identical radiation patterns and the complex voltages observed at their ports are assumed to be subject to phase measurement errors, having normal probability density. An optimum scheme for the statistical extraction of the parameters defining the direction is established noting that the presence of thermal noise does not affect the structure of the estimator. Comparisons with the conventional multiple interferometric techniques are made.

Borgiotti, G. V.↗

NASA NTRS1982

Refractory residues, condensates and chondrules from solar furnace experiments

Vertical access solar furnace experiments have produced refractory residues, condensates and chondrules that are similar to components of chondritic meteorites. In particular, Ca-Al-rich refractory residues similar in chemistry to inclusions in carbonaceous chondrites have been produced by partial evaporation of basaltic bulk rock samples. Fe-Mg-Si-rich condensates with distinctive microbotryoidal morphology have been collected from the same sample runs. Particle coatings and aggregates with virtually identical microbotryoidal morphology and major element chemistry have been identified in both the Allende and Murchison meteorites. Spattered drops from melt beads undergoing heating and partial evaporation resemble some meteoritic chondrules in their mineralogies, textures, grain size, and sorting. The spatter mechanism is highly efficient in the production of chondrules. If any of the refractory inclusions in chondrites are, in fact, partial evaporation residues, many meteoritic fluid drop chondrules must have been formed by this process. The hot central portion of the solar nebula, acting on a cloud of dust and gas, is the probable source of heat required to produce the fractionated chemistry and physical state of many of the components of chondritic meteorites.

King, E. A.↗

NASA NTRS2010

Functional Risk Modeling for Lunar Surface Systems

We introduce an approach to risk modeling that we call functional modeling , which we have developed to estimate the capabilities of a lunar base. The functional model tracks the availability of functions provided by systems, in addition to the operational state of those systems constituent strings. By tracking functions, we are able to identify cases where identical functions are provided by elements (rovers, habitats, etc.) that are connected together on the lunar surface. We credit functional diversity in those cases, and in doing so compute more realistic estimates of operational mode availabilities. The functional modeling approach yields more realistic estimates of the availability of the various operational modes provided to astronauts by the ensemble of surface elements included in a lunar base architecture. By tracking functional availability the effects of diverse backup, which often exists when two or more independent elements are connected together, is properly accounted for.

Thomson, Fraser↗

NASA NTRS2015

Cryogenic Refractive Indices of S-LAH55, S-LAH55V, S-LAH59, S-LAM3, S-NBM51, S-NPH2, S-PHM52, and S-TIH14 Glasses

The Transiting Exoplanet Survey Satellite (TESS) is an explorer-class planet finder, whose principal goal is to detect small planets with bright host starts in the solar neighborhood. The TESS payload consists of four identical cameras with seven optical elements each that include various types of Ohara glass substrates. The successful implementation both panchromatic and thermal lens assembly designs for these cameras requires a fairly accurate (up to 1E-6) knowledge of the temperature and wavelength dependence of the refractive index in the wavelength and temperature range of operation. Hence, this paper is devoted to report on measurements of the refractive index over the wavelength range of 0.42-1.15 um and temperature range of 110-310 K for the following Ohara glasses: S-LAH55, S-LAH55V, SLAH59, S-LAM3, S-NBM51, S-NPH2, S-PHM52, and S-TIH14. The measurements were performed utilizing the Cryogenic High Accuracy Refraction Measuring System (CHARMS) facility at NASA's Goddard Space Flight Center. A dense coverage of the absolute refractive index for the title substrates in the aforementioned wavelength and temperature ranges was used to determine the thermo-optic coefficient (dn/dT) and dispersion relation (dn/d lambda) as a function of wavelength and temperature. A comparison of the measured indices with literature values, specifically the temperature-dependent refractive indices of S-PHM52 and S-TIH14, will be presented.

geometrical optics↗

NASA NTRS1979

Distributed-switch Dicke radiometers

A radiometer on an orbiting spacecraft is described which derives high spatial resolution information from terrestrial and atmospheric regions. The N elements or subapertures on the spacecraft transduce electromagnetic energy into electric signals. Many or all of the elements are simultaneously illuminated by electromagnetic energy radiated from the same region. Identical, parallel processing channels are responsive to the N elements. Each of the channels includes a variable gain amplifier responsive to the signal transduced by its corresponding array elements. The gain of each amplifier is controlled as a function of the output difference when the channel is connected periodically to each of a pair of Dicke noise sources, such as resistors maintained at predetermined temperatures.

Levis, C. A.↗

NASA NTRS1997

Microstrip Reflectarray with Elements Having Variable Rotation Angles

Two Ka-band, half-meter diameter, circularly polarized microstrip reflectarrays have been developed. One has identical square patches with variable-length phase delay lines. The other uses identical square patches and delay lines with variable element rotation angles. Although both antennas demonstrated excellent efficiencies, adequate bandwidths, and low average sidelobe and cross-pol levels, the one with variable rotation angles achieved superior overall performance. It is believed that these are electrically the largest microstrip reflectarrays (6924 elements with 42 dB gain) ever developed. It is also the first time that circular polarization has been actually demonstrated using microstrip patch elements. Recent advances in reflectarray technology include the following: An X-band 0.75 m diameter microstrip reflectarray using variable-length phase delay lines which demonstrated a relatively high efficiency of 70% with peak gain of 35 dB; a partial microstrip reflectarray with beam scanning capability; A 27 GHz 0.23m diameter microstrip reflectarray using variable-size patches which achieved a gain of 31 dB at an efficiency of 31%. All these reflectarrays have dual-linear and dual-circular polarization capabilities, but only linear polarizations were demonstrated.

Huang, John↗

NASA NTRS2006

Flexible Framework for Capacitive Sensing

A flexible framework supports electrically-conductive elements in a capacitive sensing arrangement. Identical frames are arranged end-to-end with adjacent frames being capable of rotational movement there between. Each frame has first and second passages extending therethrough and parallel to one another. Each of the first and second passages is adapted to receive an electrically-conductive element therethrough. Each frame further has a hollowed-out portion for the passage of a fluent material therethrough. The hollowed-out portion is sized and shaped to provide for capacitive sensing along a defined region between the electrically-conductive element in the first passage and the electrically-conductive element in the second passage.

Woodard, Stanley E.↗

NASA NTRS2004

Stress Distribution During Deformation of Polycrystalline Aluminum by Molecular-Dynamics and Finite-Element Modeling

In this paper, a multiscale modelling strategy is used to study the effect of grain-boundary sliding on stress localization in a polycrystalline microstructure with an uneven distribution of grain size. The development of the molecular dynamics (MD) analysis used to interrogate idealized grain microstructures with various types of grain boundaries and the multiscale modelling strategies for modelling large systems of grains is discussed. Both molecular-dynamics and finite-element (FE) simulations for idealized polycrystalline models of identical geometry are presented with the purpose of demonstrating the effectiveness of the adapted finite-element method using cohesive zone models to reproduce grain-boundary sliding and its effect on the stress distribution in a polycrystalline metal. The yield properties of the grain-boundary interface, used in the FE simulations, are extracted from a MD simulation on a bicrystal. The models allow for the study of the load transfer between adjacent grains of very different size through grain-boundary sliding during deformation. A large-scale FE simulation of 100 grains of a typical microstructure is then presented to reveal that the stress distribution due to grain-boundary sliding during uniform tensile strain can lead to stress localization of two to three times the background stress, thus suggesting a significant effect on the failure properties of the metal.

Yamakov, V.↗

NASA NTRS1992

Systematic variations in the spectral properties of bright regions on Mars

The color and albedo of the martian surface define two basic surface units, dark gray material interpreted as relatively unaltered 'rock' and bright reddish material interpreted as weathered 'soil'. Understanding the processes contributing to soil formation first requires assessment of the soil's composition and compositional diversity. We report first results of an investigation of the character and variability of Fe- and water-bearing phases in bright reddish materials using ISM data. We also explore implications of these results for chemical evolution of martian soil. Information on the composition and distribution of bright reddish material comes from three major sources: Viking images, measurements by the XRF and GCMS instruments on the Viking Landers, and spectroscopic data. The XRF experiment found nearly identical, Fe-rich major-element compositions comparable to weathered basalt. Soil water, amounting to approximately 1-3 wt. percent as measured by the GCMS, was liberated mostly by heating to greater than or equal to 350 C, suggesting that it is present in a chemically bound form. Spectroscopic studies have detected ferric oxide, probably hematite, as well as molecular water. However, the identities of major silicate phases have been controversial, with conflicting evidence regarding phyllosilicates. Two main interpretations of this evidence have been proposed: Weathering of basaltic glasses by H2O and CO2 formed a mixture of oxides, salts, and metastable phyllosilicates such as montmorillonite and 'palagonite' formed when basaltic melt contacted ground ice or water. Palagonite is a hydrated basaltic glass containing dispersed ferric oxide, recrystallized in varying degrees to phyllosilicates. Typically it is aphanitic, although some examples contain phenocrysts. In either case, eolian redistribution is thought to have resulted in the material's global homogenization. Imaging spectroscopic data returned by the ISM instrument on Phobos 2 provide a powerful new basis for evaluating the composition and origin of martian soil because they are indicative of the presence and distribution of water- and Fe-bearing phases whose mineralogy is sensitive to the history of chemical weathering.

Murchie, Scott↗

NASA NTRS1989

Asteroid family identifications and proper elements

This paper lists proper elements and family memberships for the first 2065 numbered asteroids plus 20 higher numbered objects. All proper elements were calculated using the Williams (1969) theory. The information contained in the 13 columns of the table is discussed in detail. It is noted that the proper elements and family assignments for the first 1796 numbered objects are mostly identical to those reported previously by Williams (1979). However, proper elements were recalculated for 68 objects in the earlier list, and entries were made for asteroids omitted from that list. Family identifications have changed for several objects as a result of the improvement of the osculating elements and a recalculation of the proper elements of asteroids which formerly had poor orbits.

Williams, J. G.↗

NASA NTRS2014

Two Dimensional Symmetric Correlation Functions of the S Operator and Two Dimensional Fourier Transforms: Considering the Line Coupling for P and R Lines of Linear Molecules

The refinement of the Robert-Bonamy (RB) formalism by considering the line coupling for isotropic Raman Q lines of linear molecules developed in our previous study [Q. Ma, C. Boulet, and R. H. Tipping, J. Chem. Phys. 139, 034305 (2013)] has been extended to infrared P and R lines. In these calculations, the main task is to derive diagonal and off-diagonal matrix elements of the Liouville operator iS1 − S2 introduced in the formalism. When one considers the line coupling for isotropic Raman Q lines where their initial and final rotational quantum numbers are identical, the derivations of off-diagonal elements do not require extra correlation functions of the ^S operator and their Fourier transforms except for those used in deriving diagonal elements. In contrast, the derivations for infrared P and R lines become more difficult because they require a lot of new correlation functions and their Fourier transforms. By introducing two dimensional correlation functions labeled by two tensor ranks and making variable changes to become even functions, the derivations only require the latters' two dimensional Fourier transforms evaluated at two modulation frequencies characterizing the averaged energy gap and the frequency detuning between the two coupled transitions. With the coordinate representation, it is easy to accurately derive these two dimensional correlation functions. Meanwhile, by using the sampling theory one is able to effectively evaluate their two dimensional Fourier transforms. Thus, the obstacles in considering the line coupling for P and R lines have been overcome. Numerical calculations have been carried out for the half-widths of both the isotropic Raman Q lines and the infrared P and R lines of C2H2 broadened by N2. In comparison with values derived from the RB formalism, new calculated values are significantly reduced and become closer to measurements.

infrared radiation↗

DOE OSTI2020

Biokinetic models for group IVB elements

The International Commission on Radiological Protection (ICRP) is updating its biokinetic models in a series of reports titled Occupational Intakes of Radionuclides (OIR series). This paper provides an overview of biokinetic data for the group IVB elements hafnium (Hf) and titanium (Ti), compares these data with findings for the more extensively studied Group IVB element zirconium (Zr), and proposes biokinetic models for systemic Hf and Ti for use in the OIR series. A biokinetic model for systemic Zr recently adopted by the ICRP is proposed for application to Hf in view of the nearly identical chemical and physical properties of these two elements, their closely similar behavior in the environment, and their nearly identical biokinetic properties suggested by available comparative data. Finaly, the model structure applied to Zr and Hf is also applied to Ti, but a separate set of transfer coefficients is proposed for Ti.

61 RADIATION PROTECTION AND DOSIMETRY↗

NASA NTRS1993

Mineralogy and composition of matrix and chondrule rims in carbonaceous chondrites

The degree of compositional variation of fine-grained minerals displayed by the members within any carbonaceous chondrite group (i.e., CI, CM, CV, CR) is a direct reflection of the range of aqueous alteration assemblages present. Matrix and fine-grained chondrule rims within any particular carbonaceous chondrite are mineralogically nearly identical to one another, but not necessarily similar in bulk elemental composition, even though they have subsequently experienced postaccretional secondary processing (aqueous alteration) under identical conditions. We propose that CO chondrites experienced parent body conditions of low f(O2), low water/rock ratios, and temperatures below 50 C. CR chondrites experienced higher water/rock ratios, potentially higher temperatures (not above 150 C), and a wide range of f(O2). The alteration mineralogy of CV chondrites indicates water/rock ratios at the high end (at least) of the range for CR chondrites, Essebi, and MAC 87300. CM chondrites experienced temperatures below 50 C, low f(O2) and low water/rock ratios, except EET 83334, which probably experienced relatively higher f(O2), and B-7904 and Y-86720, which experienced postalteration temperatures in the range 500-700 C. Most CI chondrites experienced temperatures between 50 and 150 C, relatively high water/rock ratios, and variable f(O2). Y-82162 witnessed postalteration heating, possibly as high as 400 C.

Zolensky, Michael↗

NASA NTRS1974

Development of acoustically lined ejector technology for multitube jet noise suppressor nozzles by model and engine tests over a wide range of jet pressure ratios and temperatures

An experimental program comprising model nozzle and full-scale engine tests was undertaken to acquire parametric data for acoustically lined ejectors applied to primary jet noise suppression. Ejector lining design technology and acoustical scaling of lined ejector configurations were the major objectives. Ground static tests were run with a J-75 turbojet engine fitted with a 37-tube, area ratio 3.3 suppressor nozzle and two lengths of ejector shroud (L/D = 1 and 2). Seven ejector lining configurations were tested over the engine pressure ratio range of 1.40 to 2.40 with corresponding jet velocities between 305 and 610 M/sec. One-fourth scale model nozzles were tested over a pressure ratio range of 1.40 to 4.0 with jet total temperatures between ambient and 1088 K. Scaling of multielement nozzle ejector configurations was also studied using a single element of the nozzle array with identical ejector lengths and lining materials. Acoustic far field and near field data together with nozzle thrust performance and jet aerodynamic flow profiles are presented.

Atvars, J.↗