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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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At least 145 records · Page 8
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Arrhenian to non-Arrhenian crossover in glass melt viscosity

The activation energy for glass melt viscosity is a function of temperature, i.e., non-Arrhenian, within a middle range of viscosity values (typically, between 10 2 and 10 10 Pa s) and constant, i.e., Arrhenian, outside this range. At the low-viscosity end, the Arrhenian to non-Arrhenian transition (termed the crossover) falls within the glass processing range: glass melting and fining occur within the Arrhenian range while glass forming occurs within the non-Arrhenian range. By the Adam-Gibbs equation, the configuration entropy is nearly constant at high temperatures (low viscosities), where the glass melt turns into a simple liquid, and decreases with decreasing temperature (increasing viscosity) as the glass is increasingly polymerized. In the present study, the power-law function and hyperbolic tangent function are used to express the configuration entropy as a function of temperature. The viscosity crossover is defined as the point at which onset of structural grouping is causing the configuration entropy to deviate from its high-temperature value. In conclusion, it appears that the limited range of the configuration entropy of the fully depolymerized melt imposes a restriction on the crossover viscosity; for well-defined glass families, such as float glasses or nuclear waste glasses, the crossover point can be defined using a fixed, i.e., composition-independent, viscosity value.

36 MATERIALS SCIENCE↗
NASA NTRS1996

Chemical Characterization and Reactivity Testing of Fuel-Oxidizer Reaction Product (Test Report)

The product of incomplete reaction of monomethylhydrazine (MMH) and nitrogen tetroxide (NTO) propellants, or fuel-oxidizer reaction product (FORP), has been hypothesized as a contributory cause of an anomaly which occurred in the chamber pressure (PC) transducer tube on the Reaction Control Subsystem (RCS) aft thruster 467 on flight STS-51. A small hole was found in the titanium-alloy PC tube at the first bend below the pressure transducer. It was surmised that the hole may have been caused by heat and pressure resulting from ignition of FORP. The NASA Johnson Space Center (JSC) White Sands Test Facility (WSTF) was requested to define the chemical characteristics of FORP, characterize its reactivity, and simulate the events in a controlled environment which may have lead to the Pc-tube failure. Samples of FORP were obtained from the gas-phase reaction of MMH with NTO under laboratory conditions, the pulsed firings of RCS thrusters with modified PC tubes using varied oxidizer or fuel lead times, and the nominal RCS thruster firings at WSTF and Kaiser-Marquardt. Fourier transform infrared spectroscopy (FTIR), differential scanning calorimetry (DSC), accelerating rate calorimetry (ARC), ion chromatography (IC), inductively coupled plasma (ICP) spectrometry, thermogravimetric analysis (TGA) coupled to FTIR (TGA/FTIR), and mechanical impact testing were used to qualitatively and quantitatively characterize the chemical, thermal, and ignition properties of FORP. These studies showed that the composition of FORP is variable but falls within a limited range of compositions that depends on the fuel loxidizer ratio at the time of formation, composition of the post-formation atmosphere (reducing or oxidizing), and reaction or postreaction temperature. A typical composition contains methylhydrazinium nitrate (MMHN), ammonium nitrate (AN), methylammonium nitrate (MAN), and trace amounts of hydrazinium nitrate and 1,1-dimethylhydrazinium nitrate. The thermal decomposition reactions of FORP compositions used in this study were unremarkable, Neither the various compositions of FORP, the pure major components of FORP, nor mixtures of FORP with propellant-system corrosion products showed any unusual thermal activity when decomposed under laboratory conditions. Off-limit thruster operations were simulated by rapid mixing of liquid MMH and liquid NTO in a confined space. The test hardware was constructed with pressure- and temperature-measurement devices to determine if the expected fuel oxidizer reaction would result in increased energy release when FORP, FORP constituents, or propellant-system corrosion products were present. These tests demonstrated that FORP, MMHN, AN, or Inconel corrosion products can induce a mixture of MMH and NTO to produce component-damaging energies. The simulation-test program was not extensive enough to provide statistical probabilities for these events but did show that such events can occur. Damaging events required FORP or metal salts to be present at the initial mixing of MMH and NTO. Based on the results of these studies, it is suggested that removal or mitigation of a buildup of these materials may decrease the incidence of these high-energy, potentially damaging events.

Source record↗
NASA NTRS1999

Acoustic Treatment Design Scaling Methods: Advanced Treatment Impedance Models for High Frequency Ranges - Volume 2

The primary purpose of this study is to develop improved models for the acoustic impedance of treatment panels at high frequencies, for application to subscale treatment designs. Effects that cause significant deviation of the impedance from simple geometric scaling are examined in detail, an improved high-frequency impedance model is developed, and the improved model is correlated with high-frequency impedance measurements. Only single-degree-of-freedom honeycomb sandwich resonator panels with either perforated sheet or "linear" wiremesh faceplates are considered. The objective is to understand those effects that cause the simple single-degree-of- freedom resonator panels to deviate at the higher-scaled frequency from the impedance that would be obtained at the corresponding full-scale frequency. This will allow the subscale panel to be designed to achieve a specified impedance spectrum over at least a limited range of frequencies. An advanced impedance prediction model has been developed that accounts for some of the known effects at high frequency that have previously been ignored as a small source of error for full-scale frequency ranges.

Kraft, R. E.↗
NASA NTRS1994

Do the compact radio sources in NGC 253 and M82 fade over time?

The nearby starburst galaxy NGC 253 has been observed at a third epoch at 6 cm, and a second epoch at 3.6 cm, using the highest resolution configuration of the Very Large Array (VLA). Over a total time span of 4 yr between 1987 and 1991, no new compact radio sources have appeared. The flux density limit ranges from 3 mJy (3 times the power of Cas A) for most of the main body of the source to approximately 0.3 mJy off the diffuse source surrounding the nucleus. Furthermore, there is no evidence for significant source fading over 4 yr, in contrast to the result reported by Kronberg & Sramek (1985) for M82. More recent data suggest that, except for the strongest source in that galaxy, the compact radio sources in M82 may not be fading after all. If this suggestion proves correct, supernova rates of 0.2-0.3/yr in M82, estimated based on the assumed source fading, are incorrect. More accurate limits on source fading indicate that the current rate of production of radio supernovae in M82 is no greater than 0.1/yr, while that in NGC 253 is no greater than 0.25/yr.

Ulvestad, James S.↗
NASA NTRS1997

Chemical Characterization and Reactivity of Fuel-Oxidizer Reaction Product

Fuel-oxidizer reaction product (FORP), the product of incomplete reaction of monomethylhydrazine and nitrogen tetroxide propellants prepared under laboratory conditions and from firings of Shuttle Reaction Control System thrusters, has been characterized by chemical and thermal analysis. The composition of FORP is variable but falls within a limited range of compositions that depend on three factors: the fuel-oxidizer ratio at the time of formation; whether the composition of the post-formation atmosphere is reducing or oxidizing; and the reaction or post-reaction temperature. A typical composition contains methylhydrazinium nitrate, ammonium nitrate, methylammonium nitrate, and trace amounts of hydrazinium nitrate and 1,1-dimethylhydrazinium nitrate. Thermal decomposition reactions of the FORP compositions used in this study were unremarkable. Neither the various compositions of FORP, the pure major components of FORP, nor mixtures of FORP with propellant system corrosion products showed any unusual thermal activity when decomposed under laboratory conditions. Off-limit thruster operations were simulated by rapid mixing of liquid monomethylhydrazine and liquid nitrogen tetroxide in a confined space. These tests demonstrated that monomethylhydrazine, methylhydrazinium nitrate, ammonium nitrate, or Inconel corrosion products can induce a mixture of monomethylhydrazine and nitrogen tetroxide to produce component-damaging energies. Damaging events required FORP or metal salts to be present at the initial mixing of monomethylhydrazine and nitrogen tetroxide.

David, Dennis D.↗
DOE OSTI2020

Simulations and symmetries

ABSTRACT We investigate the range of applicability of a model for the real-space power spectrum based on N-body dynamics and a (quadratic) Lagrangian bias expansion. This combination uses the highly accurate particle displacements that can be efficiently achieved by modern N-body methods with a symmetries-based bias expansion which describes the clustering of any tracer on large scales. We show that at low redshifts, and for moderately biased tracers, the substitution of N-body-determined dynamics improves over an equivalent model using perturbation theory by more than a factor of two in scale, while at high redshifts and for highly biased tracers the gains are more modest. This hybrid approach lends itself well to emulation. By removing the need to identify haloes and subhaloes, and by not requiring any galaxy-formation-related parameters to be included, the emulation task is significantly simplified at the cost of modelling a more limited range in scale.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1967

Microwave Driven Magnetic Plasma Accelerator Studies (CYCLOPS)

A microwave-driven cyclotron resonance plasma acceleration device was investigated using argon, krypton, xenon, and mercury as propellants. Limited ranges of propellant flow rate, input power, and magnetic field strength were used. Over-all efficiencies (including the 65% efficiency of the input polarizer) less than 10% were obtained for specific impulse values between 500 and 1500 sec. Power transfer efficiencies, however, approached 100% of the input power available in the right-hand component of the incident circularly polarized radiation. Beam diagnostics using Langmuir probes, cold gas mapping, r-f mapping and ion energy analyses were performed in conjunction with an engine operating in a pulsed mode. Measurements of transverse electron energies at the position of cyclotron resonant absorption yielded energy values more than an order of magnitude lower than anticipated. The measured electron energies were, however, consistent with the low values of average ion energy measured by retarding potential techniques. The low values of average ion energy were also consistent with the measured thrust values. It is hypothesized that ionization and radiation limit the electron kinetic energy to low-values thus limiting the energy which is finally transferred to the ion. Thermalization by electron-electron collision was also identified as an additional loss mechanism. The use of light alkali metals, which have relatively few low lying energy levels to excite, with the input power to mass ratio selected so as to limit the electron energies to less than the second ionization potential, is suggested. It is concluded, however, that the over-all efficiency for such propellants would be less than 40 per cent.

CYCLOPS PLASMA ACCELERATOR↗
NASA NTRS1987

The carbon dioxide chaperon efficiency for the reaction H + O2 + M yields HO2 + M from ignition delay times behind reflected shock waves

Ignition delay times for stoichiometric hydrogen-oxygen in argon with and without carbon dioxide were measured behind reflected shock waves. A 20-reaction kinetic mechanism models the measured hydrogen-oxygen delay times over the temperature range 950 to 1300 K. The chaperon efficiency for carbon dioxide determined for the hydrogen-oxygen carbon dioxide mixture was 7.0. This value is in agreement with literature values but much less than a recent value obtained from flow tube experiments. Delay times measured behind a reflected shock wave were about 20% longer than those measured behind incident shock waves. The kinetic mechanism successfully modeled the high-pressure data of Skinner and the hydrogen-air data of Stack. It is suggested that the lowest temperature points for the hydrogen-air data of Slack are unreliable and that the 0.27-atm data may illustrate a case where vibrational relaxation of nitrogen is important. The reaction pathway HO2 yields H2O2 yields OH yields H was required to model the high-pressure data of Skinner. The successful modeling of the stoichiometric hydrogen-air data demonstrates the appropriateness of deriving kinetic models from data for gas mixtures highly diluted with argon. The technique of reducing a detailed kinetic mechanism to only the important reactions for a limited range of experimental data may render the mechanism useless for other test conditions.

Brabbs, Theodore A.↗
NASA NTRS2004

Development and Characterization of High-Efficiency, High-Specific Impulse Xenon Hall Thrusters

This dissertation presents research aimed at extending the efficient operation of 1600 s specific impulse Hall thruster technology to the 2000 to 3000 s range. Motivated by previous industry efforts and mission studies, the aim of this research was to develop and characterize xenon Hall thrusters capable of both high-specific impulse and high-efficiency operation. During the development phase, the laboratory-model NASA 173M Hall thrusters were designed and their performance and plasma characteristics were evaluated. Experiments with the NASA-173M version 1 (v1) validated the plasma lens magnetic field design. Experiments with the NASA 173M version 2 (v2) showed there was a minimum current density and optimum magnetic field topography at which efficiency monotonically increased with voltage. Comparison of the thrusters showed that efficiency can be optimized for specific impulse by varying the plasma lens. During the characterization phase, additional plasma properties of the NASA 173Mv2 were measured and a performance model was derived. Results from the model and experimental data showed how efficient operation at high-specific impulse was enabled through regulation of the electron current with the magnetic field. The electron Hall parameter was approximately constant with voltage, which confirmed efficient operation can be realized only over a limited range of Hall parameters.

Hofer, Richard R.↗
NASA NTRSDate not supplied

An Eddy Current Case Study using NASA’s Transfer Function and Limited-Sample Probability of Detection Guidebooks

Probability of detection (POD) requirements for NASA fracture-critical human-rated systems can be met by (1) claiming ‘similarity’ to NASA Standard Nondestructive Evaluation (NDE) flaw sizes or (2) by inspector-specific POD demonstration, known as NASA Special NDE. Standard NDE flaw sizes are intended to represent the detection capability of most qualified inspectors, and were primarily based on POD studies in the development of the Space Shuttle Program Orbiter fracture control plan. However, these Standard NDE flaw sizes were based on fatigue cracks in flat panels of one material alloy over a limited range of panel thicknesses. While the POD study was comprehensive, the inspection conditions are relatively narrow. An evaluation of similarity between the Standard NDE POD study and flight component conditions is required to apply Standard NDE to specific flight component inspections. A similarity evaluation may include differences in materials, surface finish, component geometry (e.g., curvature, corners, welds), and inspection access. Similarity is typically based on a qualitative engineering evaluation. Recently, NASA published a quantitative methodology to assess similarity. If similarity is not supported by test and analysis, then the methodology provides a transfer function of flaw size for Special NDE POD demonstration. NASA recommends that Special POD demonstrations use flaws that are flight-like or more difficult to detect than flight component flaws, which are commonly induced fatigue cracks. Often, it is not feasible to induce fatigue cracks in flight component geometry, and therefore, a simpler representative geometry is used, commonly a flat panel, for POD demonstration. Inducing cracks in simple geometry specimens can be time-consuming and expensive, and thus, minimizing the number of flawed specimens is desired. Traditionally, NASA Special NDE demonstration was limited to MIL-HDBK-1823A methods or the binomial point-estimate method (PEM), commonly known as 29/29. Recently, NASA published a limited-sample POD (LS-POD) methodology for signal-response NDE techniques (e.g., eddy current) that provides POD demonstration with fewer specimens than previous approaches. LS-POD suggests a minimum of 10 flawed specimens, compared to 29 in the PEM and the suggested minimum of 40 from MIL-HDBK-1823A. The methodology also includes new guidance on evaluating the probability of false calls. In this presentation, these new transfer function and LS-POD methodologies are described and illustrated through an eddy current detection capability of far-side flaws on thin welded panels. A geometry-based transfer function is developed using electro-discharge machined (EDM) notches in flight component and simple geometry to estimate the Special NDE flaw size that is representative of the critical initial flaw size required by the fracture analysis. Then, fatigue cracks are induced in simple flat panels of the transferred flaw size, and the LS-POD methodology is used for Special NDE demonstration.

P. A. Parker↗
NASA NTRS1992

Electron beam fluorescence measurements in the Boeing hypersonic shock tunnel

The Calspan electron beam fluorescence (EBF) measurement system is described along with the results of measurements made in hypersonic flow. Numerous self-emitting metallic species were identified, many of which may be associated with an aging/erosion process within the B30HST. Because there were only 16 tunnel runs, it was only possible to obtain spectral measurements over a limited range of wavelengths and time sampling periods. Many spectral features of the flow remain uninvestigated. Because flow self-emission is important to all optical diagnostic techniques, it is recommended that additional spectral studies by performed. The three electron beam-excited species that were identified are nitrogen, helium, and nitric oxide. The high metallic radiation background interfered with attempts to obtain the time-wise variation of N2 density and He radiation with the optical fiber/PMT channels. In the case of the N2 density measurements the result of interference was increased uncertainty. Unfortunately, the interference caused the time-wise He measurements to fail completely. It is recommended that the electron beam be modulated to provide discrimination against the background radiation in future N2 density measurements. Careful data reduction produced useful measurements of N2 vibrational temperature, even though the high background from metallic species significantly increased measurement uncertainty. Perhaps the recommended additional spectral studies would reveal N2(+) First Negative System band-pair regions having less background. Detection of the He arrival was easily accomplished with the spectrometer/array detector system. Because of this, it is recommended that this means of detecting He arrival be used in the future. With proper calibrations of the system an He number density could be obtained. Although the flow conditions were out of limits for the run in which the NO spectrum was recorded, the usefulness of the NO spectrum for determination of free-stream rotational temperature was demonstrated and should be exploited in future experiments. Indeed, based on the strong NO signals, it is recommended that lower resolution NO spectra be obtained to provide a measure of NO vibrational temperature in the same manner that the N2 temperature was obtained.

Price, Linwood L.↗
NASA NTRS2006

An Alternative for Emergency Preemption of Traffic Lights

An electronic communication-and-control system has been developed as a prototype of advanced means of automatically modifying the switching of traffic lights to give priority to emergency vehicles. This system could be used alternatively or in addition to other emergency traffic-light-preemption systems, including a variety of systems now in use as well as two proposed systems described in "Systems Would Preempt Traffic Lights for Emergency Vehicles" (NPO-30573), NASA Tech Briefs, Vol. 28, No. 10 (October 2004), page 36. Unlike those prior systems that depend on detection of sounds and/or lights emitted by emergency vehicles, this system is not subject to severe range limitations. This system can be retrofitted into any pre-existing traffic-light-control system, without need to modify that system other than to make a minimal number of wire connections between the two systems. This system comprises several subsystems, including a transponder and interface circuitry on each emergency vehicle, a monitoring and control unit at each intersection equipped with traffic lights, and a wide-area two-way radio communication network that connects the emergency vehicles and intersection units. Computers in the various intersections and vehicle units run special-purpose software that implements the traffic- light-preemption scheme. The operations of the intersection and vehicle units are synchronized by use of Global Positioning System (GPS) timing signals. The transponder in each vehicle estimates its own position and velocity by use of GPS signals, deductive ("dead") reckoning, data from the onboard diagnostic (OBD) computer of the vehicle, and/or triangulation of beacon signals. When the operator of an emergency vehicle turns on its flashing lights and sirens in response to a request for an emergency response, the transponder unit goes into action, reading the OBD data to determine speed and acceleration, and reading and gathering further navigational data as described above. The position, velocity, and acceleration data are combined with vehicle-identification data in a prescribed format, and the resulting set of data is transmitted to the intersections within communication range of the transponder.

Foster, Conrad↗
NASA NTRS2017

Mechanism of Supercooled Water Droplet Breakup near the Leading Edge of an Airfoil

This work presents the results of an experimental study on supercooled droplet deformation and breakup near the leading edge of an airfoil. The results are compared to prior room temperature droplet deformation results to explore the effects of droplet supercooling. The experiments were conducted in the Adverse Environment Rotor Test Stand (AERTS) at The Pennsylvania State University. An airfoil model placed at the end of the rotor blades mounted onto the hub in the AERTS chamber was moved at speeds ranging between 50 and 80 m/sec. The temperature of the chamber was set at -20˚C. A monotonic droplet generator was used to produce droplets that fell from above, perpendicular to the path of the airfoil. The supercooled state of the droplets was determined by measurement of the temperature of the drops at various locations below the droplet generator exit. A temperature prediction code was also used to estimate the temperature of the droplets based on vertical velocity and the distance traveled by droplets from the droplet generator to the airfoil stagnation line. High speed imaging was employed to observe the interaction between the droplets and the airfoil. The high speed imaging provided droplet deformation information as the droplet approached the airfoil near the stagnation line. A tracking software program was used to measure the horizontal and vertical displacement of the droplet against time. It was demonstrated that to compare the effects of water supercooling on droplet deformation, the ratio of the slip velocity and the initial droplet velocity must be equal. A case with equal slip velocity to initial velocity ratios was selected for room temperature and supercooled droplet conditions. The airfoil velocity was 60 m/s and the slip velocity for both sets of data was 40 m/s. In these cases, the deformation of the weakly supercooled and warm droplets did not present different trends. The similar behavior for both environmental conditions indicates that water supercooling has no effect on particle deformation for the limited range of the weak supercooling of the droplets tested and the selected impact velocity. The assumption of a constant surface tension value was further supported by the equal trend of the Bond number obtained for supercooled and room temperature droplets.

in-flight icing↗
NASA NTRS1991

Displacement response, detection limit, and dynamic range of fiber-optic lever sensors

The authors present the evaluation of the displacement response, detection limit, and dynamic range of fiber-optic lever sensors in a general format to establish their dependence on fiber sizes, optoelectronic detector specifications, input power, and other relevant parameters. The formations for the normalized reflected optical power change are derived for the evaluation of the optimal sensor response, the linearity range, and the minimum detectable displacement. The theoretical models are verified by an experiment which determines sensor response, modulation index, reflected optical power change, and linear response range through dynamic measurement. The application of this theoretical model to the study of a fiber-optic microphone for acoustic pressure detection is considered.

He, Gang↗
DOE OSTI2025

Solution‐Processed Spin‐Polarized Light‐Emitting Diodes of Colloidal Quantum Wells and Magnetic Nanoparticles

Electrical injection of spin-polarized carriers into semiconductors enables circularly-polarized emission from spin-polarized light-emitting diodes (spin-LEDs). The incredible level of tunability of magnetic and electronic properties in colloidal nanocrystals offers unprecedented opportunities for the modulation of polarization of light in solution-processed spin-LEDs based on magnetic nanoparticles unlike epitaxially grown spin-LEDs restricted by a very limited range of materials for their exploitation, and solution-processed spin-LEDs based on chiral molecules, which do not allow the modulation of polarization in general. Here, it is shown that electrical injection of spin-polarized electrons from magnetic Fe 3 O 4 nanoparticles into CdSe/CdZnS core/shell colloidal quantum wells (CQWs) in solution-processed LEDs that allows for polarization modulation of electroluminescence. In this structure, a monolayer of face-down oriented CQWs is deposited as an active layer to avoid polarization losses due to the hopping of the electrons between the CQWs before the radiative recombination process. In this solution-processed spin-LED, the circular polarization reaches 4.5% at 3 K and survives up to 100 K. A net circular polarization is observed at zero magnetic field up to 100 K because of the remnant magnetization of the Fe 3 O 4 nanoparticles. This new colloidal spin-LED architecture presents significant prospects for future solution-processed advanced opto-spintronic devices.

circularly polarized electroluminescence↗
DOE OSTI2023

Assessing the Intrinsic Roles of Key Dopant Elements in High–Nickel Layered Oxide Cathodes in Lithium–Based Batteries

A rational compositional design is critical for utilizing LiNiO 2 -based cathodes with Ni contents > 90% as promising next-generation cathode materials. Unfortunately, the lack of a fundamental understanding of the intrinsic roles of key elements, such as cobalt, manganese, and aluminum, makes the rational compositional design of high-Ni cathodes with a limited range of dopants (<10%) particularly challenging. Here, with 5% single-element doped cathodes, viz., LiNi 0.95 Co 0.05 O 2 , LiNi 0.95 Mn 0.05 O 2 , and LiNi 0.95 Al 0.05 O 2 , along with undoped LiNiO 2 (LNO), the influences of the dopants are systematically examined through a control of cutoff charge energy density and a common practice of cutoff charge voltage. Comprehensive investigations into the electrochemical properties, combined with in-depth analyses of the structural and interfasial stabilities and electrolyte decomposition pathways through advanced characterizations, unveil the following: i) the intrinsic role of dopants regulates the cathode energy density or state-of-charge and, more critically, the occurrence of H2–H3 phase transition, which essentially dictates cyclability; ii) undoped LNO can be stabilized well with the avoidance of H2–H3 phase transition; and iii) Co provides more merits overall with an optimized electrochemical operating condition. Finally, this work provides guidance for the compositional design of high-energy-density high-Ni cathodes and sheds light on the challenges of removing Co.

25 ENERGY STORAGE↗
DOE OSTI2024

Large-Volume Injection and Assessment of Reference Standards for n -Alkane δD and δ 13 C Analysis via Gas Chromatography Isotope Ratio Mass Spectrometry

Compound-specific stable isotope analysis of hydrogen (δD) and carbon (δ 13 C) in organic compounds is a valuable tool in biogeochemical research. A key limitation of this method is the relatively large amount of sample required to achieve desirable precision. We developed a large-volume (20 μL) injection method that allows for high throughput analysis of less concentrated samples and tested it for δ 13 C and δD measurements of n-alkanes. We also conducted a comparison of reference standards and assessed several methods to normalize and correct n-alkane δD and δ13C measurements. The mean precision of the δD method based on 233 environmental n-alkane samples (two to three replications per sample) is 4.0‰ (1σ, estimated from the weighted mean of the pooled unbiased standard deviations) and 0.46‰ (1σ) for δ 13 C from 37 environmental samples (two to three replications per sample). The evaluation of reference standards shows that the use of n-alkane standards with large offsets in δD values in adjacent n-alkane chains can lead to biases in measurement correction. The large-volume injection method shows good reproducibility of δ 13 C and δD measurements of n-alkanes and reduces the required sample concentration by about 80%. We propose that for δD measurements, a reference standard set should be used in which each reference standard has a limited range of δD values and no adjacent n-alkane chains, to minimize memory effects.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Grain boundary segregation beyond the dilute limit: Separating the two contributions of site spectrality and solute interactions

Solute segregation at grain boundaries (GBs) is known to have a profound impact on material properties, and as such is becoming routinely used as an element in alloy design. Beyond the dilute limit, the extent of solute GB segregation is known to be concentration dependent. Using hybrid Monte Carlo/Molecular Statics simulations of Mg segregation in Al, in this work we decouple the two contributions to this composition dependence: (i) spectrality of atomic environments at the boundary and (ii) solute-solute interactions. Although only contribution (ii) is typically considered in the literature, we argue that both contributions are equally important to understand concentration dependence and correctly quantify GB solute segregation in a binary alloy. Finally, a thermodynamic segregation isotherm is outlined that accounts for both the spectrality of grain boundary sites and solute-solute interactions. Unlike classical isotherms like those of McLean or Fowler-Guggenheim, which can be successfully fitted to GB segregation data only over a limited range of composition and temperature, our proposed model is shown to be accurate across the composition-temperature space.

36 MATERIALS SCIENCE↗