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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 NTRS1992

Preliminary results from the White Sands Missile Range sonic boom propagation experiment

Sonic boom bow shock amplitude and rise time statistics from a recent sonic boom propagation experiment are presented. Distributions of bow shock overpressure and rise time measured under different atmospheric turbulence conditions for the same test aircraft are quite different. The peak overpressure distributions are skewed positively, indicating a tendency for positive deviations from the mean to be larger than negative deviations. Standard deviations of overpressure distributions measured under moderate turbulence were 40 percent larger than those measured under low turbulence. As turbulence increased, the difference between the median and the mean increased, indicating increased positive overpressure deviations. The effect of turbulence was more readily seen in the rise time distributions. Under moderate turbulence conditions, the rise time distribution means were larger by a factor of 4 and the standard deviations were larger by a factor of 3 from the low turbulence values. These distribution changes resulted in a transition from a peaked appearance of the rise time distribution for the morning to a flattened appearance for the afternoon rise time distributions. The sonic boom propagation experiment consisted of flying three types of aircraft supersonically over a ground-based microphone array with concurrent measurements of turbulence and other meteorological data. The test aircraft were a T-38, an F-15, and an F-111, and they were flown at speeds of Mach 1.2 to 1.3, 30,000 feet above a 16 element, linear microphone array with an inter-element spacing of 200 ft. In two weeks of testing, 57 supersonic passes of the test aircraft were flown from early morning to late afternoon.

Willshire, William L., Jr.↗
DOE OSTI2024

Design and evaluation of a low-cost sensor node for near-background methane measurement

Abstract. We developed a low-cost methane sensing node incorporating two metal oxide (MOx) sensors (Figaro Engineering TGS2611-E00 and TGS2600), humidity and temperature sensing, data storage, and telemetry. We deployed the prototype sensor alongside a reference methane analyzer at two sites: one outdoors and one indoors. We collected data at each site for several months across a range of environmental conditions (particularly temperature and humidity) and methane levels. We explored calibration models to investigate the performance of our system and its suitability for methane background monitoring and enhancement detection, first selecting a linear regression to fit a sensor baseline response and then fitting methane response by the sensor deviation from baseline. We achieved moderate accuracy in a 2 to 10 ppm methane range compared to data from the reference analyzer (RMSE < 0.6 ppm), but we found that the sensor response varied over time, possibly as a result of changes in non-targeted gas concentrations. We suggest that this cross sensitivity may be responsible for mixed results in previous studies. We discuss the implications of our results for the use of these and similar inexpensive MOx sensors for methane monitoring in the 2 to 10 ppm range.

Furuta, Daniel↗
DOE OSTI2023

Coupled Target-Beam-Moderator Optimization for the Second Target Station

This report describes the results for a coupled target-beam-moderator optimization analysis for the Second Target Station (STS) at ORNL's Spallation Neutron Source. This study is a continuation of the optimization analysis for the moderators in the preliminary design of STS performed in 2022. In the 2022 analysis the dimensions of the moderators are parameterized, while the target and the proton beam profile are kept constant. In this analysis the target height and the proton beam profile are added as parameters. This allows to study the coupled effects of changing target, moderator and beam dimensions. Similar to the 2022 analysis, this work is performed with an automated optimization workflow that uses the optimization toolbox DAKOTA, parameterized geometries in CREO and SpaceClaim, the unstructured mesh generation in Attila4MC, and the particle transport code MCNP6.2©. This workflow enables an efficient optimization using high-fidelity geometries. The main conclusions of this analysis are the following: • Coupled beam-target-moderator optimization provides a few additional percent performance gain over stand-alone moderator optimization. • The moderator performance is not very sensitive to the target height (between ≈60 and ≈80 mm) as long as the beam profile is chosen adequately. • The moderator performance is sensitive to the choice of beam spatial standard deviations, even when the footprint is kept constant. • The optimal moderator radius is the same for a beam footprint of 30 cm 2 , 62.5 cm 2 , and 90 cm 2 . Also the slope of the super-gaussian beam profile does not significantly impact the optimal moderator radius. • The optimal parameters and sensitivities are very similar to the 2022 optimization analysis. These results only indicate a a difference in the optimal radius of the cylindrical moderator, however, this has been corrected in the final design moderator optimization. The main purpose of this report is to document the simulations, results and lessons learned. The most impactful results are summarized in. We also note that the target geometry used in this work is not the final design.

43 PARTICLE ACCELERATORS↗
DOE OSTI2017

The Interior Angular Momentum of Core Hydrogen Burning Stars from Gravity-mode Oscillations

A major uncertainty in the theory of stellar evolution is the angular momentum distribution inside stars and its change during stellar life. We compose a sample of 67 stars in the core hydrogen burning phase with a log g value from high-resolution spectroscopy, as well as an asteroseismic estimate of the near-core rotation rate derived from gravity-mode oscillations detected in space photometry. This assembly includes 8 B-type stars and 59 AF-type stars, covering a mass range from 1.4 to 5 M {sub ⊙}, i.e., it concerns intermediate-mass stars born with a well-developed convective core. The sample covers projected surface rotation velocities vsin i∈[9,242] km s{sup −1} and core rotation rates up to 26 μHz, which corresponds to 50% of the critical rotation frequency. We find deviations from rigid rotation to be moderate in the single stars of this sample. We place the near-core rotation rates in an evolutionary context and find that the core rotation must drop drastically before or during the short phase between the end of the core hydrogen burning and the onset of core helium burning. We compute the spin parameter, which is the ratio of twice the rotation rate to the mode frequency (also known as the inverse Rossby number), for 1682 gravity modes and find the majority (95%) to occur in the sub-inertial regime. The 10 stars with Rossby modes have spin parameters between 14 and 30, while the gravito-inertial modes cover the range from 1 to 15.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS2000

The Cirrus Parcel Model Comparison Project

The cirrus Parcel Model Comparison Project involves the systematic comparison of current models of ice crystal nucleation and growth for specified, typical, cirrus cloud environments. In Phase 1 of the project reported here, simulated cirrus cloud microphysical properties are compared for situations of "warm" (-40 C) and "cold" (-60 C) cirrus subject to updrafts of 4, 20 and 100 centimeters per second, respectively. Five models are participating in the project. These models employ explicit microphysical schemes wherein the size distribution of each class of particles (aerosols and ice crystals) is resolved into bins. Simulations are made including both homogeneous and heterogeneous ice nucleation mechanisms. A single initial aerosol population of sulfuric acid particles is prescribed for all simulations. To isolate the treatment of the homogeneous freezing (of haze drops) nucleation process, the heterogeneous nucleation mechanism is disabled for a second parallel set of simulations. Qualitative agreement is found amongst the models for the homogeneous-nucleation-only simulations, e.g., the number density of nucleated ice crystals increases with the strength of the prescribed updraft. However, non-negligible quantitative differences are found. Systematic bias exists between results of a model based on a modified classical theory approach and models using an effective freezing temperature approach to the treatment of nucleation. Each approach is constrained by critical freezing data from laboratory studies. This information is necessary, but not sufficient, to construct consistent formulae for the two approaches. Large haze particles may deviate considerably from equilibrium size in moderate to strong updrafts (20-100 centimeters per second) at -60 C when the commonly invoked equilibrium assumption is lifted. The resulting difference in particle-size-dependent solution concentration of haze particles may significantly affect the ice nucleation rate during the initial nucleation interval. The uptake rate for water vapor excess by ice crystals is another key component regulating the total number of nucleated ice crystals. This rate, the product of ice number concentration and ice crystal diffusional growth rate, partially controls the peak nucleation rate achieved in an air parcel and the duration of the active nucleation time period.

Lin, Ruei-Fong↗
NASA NTRS2000

GCSS Cirrus Parcel Model Comparison Project

The Cirrus Parcel Model Comparison Project, a project of GCSS Working Group on Cirrus Cloud Systems (WG2), involves the systematic comparison of current models of ice crystal nucleation and growth for specified, typical, cirrus cloud environments. The goal of this project is to document and understand the factors resulting in significant inter-model differences. The intent is to foment research leading to model improvement and validation. In Phase 1 of the project reported here, simulated cirrus cloud microphysical properties are compared for situations of "warm" (-40 C) and "cold" (-60 C) cirrus subject to updrafts of 4, 20 and 100 cm/s, respectively. Five models participated. These models employ explicit microphysical schemes wherein the size distribution of each class of particles (aerosols and ice crystals) is resolved into bins. Simulations are made including both homogeneous and heterogeneous ice nucleation mechanisms. A single initial aerosol population of sulfuric acid particles is prescribed for all simulations. To isolate the treatment of the homogeneous freezing (of haze drops) nucleation process, the heterogeneous nucleation mechanism is disabled for a second parallel set of simulations. Qualitative agreement is found for the homogeneous-nucleation-only simulations, e.g., the number density of nucleated ice crystals increases with the strength of the prescribed updraft. However, non-negligible quantitative differences are found. Detailed analysis reveals that the homogeneous nucleation formulation, aerosol size, ice crystal growth rate (particularly the deposition coefficient), and water vapor uptake rate are critical components that lead to differences in predicted microphysics. Systematic bias exists between results based on a modified classical theory approach and models using an effective freezing temperature approach to the treatment of nucleation. Each approach is constrained by critical freezing data from laboratory studies, but each includes assumptions that can only be justified by further laboratory data. Consequently, it is not yet clear if the two approaches can be made consistent. Large haze particles may deviate considerably from equilibrium size in moderate to strong updrafts (20-100 cm/s) at -60 C when the commonly invoked equilibrium assumption is lifted. The resulting difference in particle-size-dependent solution concentration of haze particles may significantly affect the ice nucleation rate during the initial nucleation interval. The uptake rate for water vapor excess by ice crystals is another key component regulating the total number of nucleated ice crystals. This rate, the product of ice number concentration and ice crystal diffusional growth rate, which is sensitive to the deposition coefficient when ice particles are small, partially controls the peak nucleation rate achieved in an air parcel and the duration of the active nucleation time period. The effects of heterogeneous nucleation are most pronounced in weak updraft situations. Vapor competition by the nucleated (heterogeneous) ice crystals limits the achieved ice supersaturation and thus suppresses the contribution of homogeneous nucleation. Correspondingly, ice crystal number density is markedly reduced. Definitive laboratory and atmospheric benchmark data are needed for the heterogeneous nucleation process. Inter-model differences are correspondingly greater than in the case of the homogeneous nucleation process acting alone.

Lin, Ruei-Fong↗
NASA NTRS2001

Cirrus Parcel Model Comparison Project: The Critical Components to Simulate Cirrus Initiation Explicitly - Phase 1

The Cirrus Parcel Model Comparison Project, a project of the GCSS (GEWEX Cloud System Studies) Working Group on Cirrus Cloud Systems, involves the systematic comparison of current models of ice crystal nucleation and growth for specified, typical, cirrus cloud environments. In Phase I of the project reported here, simulated cirrus cloud microphysical properties are compared for situations of "warm" (40 C) and "cold" (-60 C) cirrus, both subject to updrafts of 4, 20 and 100 centimeters per second. Five models participated. The various models employ explicit microphysical schemes wherein the size distribution of each class of particles (aerosols and ice crystals) is resolved into bins or treated separately. Simulations are made including both the homogeneous and heterogeneous ice nucleation mechanisms. A single initial aerosol population of sulfuric acid particles is prescribed for all simulations. To isolate the treatment of the homogeneous freezing (of haze droplets) nucleation process, the heterogeneous nucleation mechanism is disabled for a second parallel set of simulations. Qualitative agreement is found for the homogeneous-nucleation- only simulations, e.g., the number density of nucleated ice crystals increases with the strength of the prescribed updraft. However, significant quantitative differences are found. Detailed analysis reveals that the homogeneous nucleation rate, haze particle solution concentration, and water vapor uptake rate by ice crystal growth (particularly as controlled by the deposition coefficient) are critical components that lead to differences in predicted microphysics. Systematic bias exists between results based on a modified classical theory approach and models using an effective freezing temperature approach to the treatment of nucleation. Each approach is constrained by critical freezing data from laboratory studies, but each includes assumptions that can only be justified by further laboratory research. Consequently, it is not yet clear if the two approaches can be made consistent. Large haze particles may deviate considerably from equilibrium size in moderate to strong updrafts (20-100 centimeters per second) at -60 C when the commonly invoked equilibrium assumption is lifted. The resulting difference in particle-size- dependent solution concentration of haze particles may significantly affect the ice particle formation rate during the initial nucleation interval. The uptake rate for water vapor excess by ice crystals is another key component regulating the total number of nucleated ice crystals. This rate, the product of particle number concentration and ice crystal diffusional growth rate, which is particularly sensitive to the deposition coefficient when ice particles are small, modulates the peak particle formation rate achieved in an air parcel and the duration of the active nucleation time period. The effects of heterogeneous nucleation are most pronounced in weak updraft situations. Vapor competition by the heterogeneously nucleated ice crystals may limit the achieved ice supersaturation and thus suppresses the contribution of homogeneous nucleation. Correspondingly, ice crystal number density is markedly reduced. Definitive laboratory and atmospheric benchmark data are needed for the heterogeneous nucleation process. Inter-model differences are correspondingly greater than in the case of the homogeneous nucleation process acting alone.

Lin, Ruei-Fong↗
NASA NTRS2008

An Assessment of Current Fan Noise Prediction Capability

In this paper, the results of an extensive assessment exercise carried out to establish the current state of the art for predicting fan noise at NASA are presented. Representative codes in the empirical, analytical, and computational categories were exercised and assessed against a set of benchmark acoustic data obtained from wind tunnel tests of three model scale fans. The chosen codes were ANOPP, representing an empirical capability, RSI, representing an analytical capability, and LINFLUX, representing a computational aeroacoustics capability. The selected benchmark fans cover a wide range of fan pressure ratios and fan tip speeds, and are representative of modern turbofan engine designs. The assessment results indicate that the ANOPP code can predict fan noise spectrum to within 4 dB of the measurement uncertainty band on a third-octave basis for the low and moderate tip speed fans except at extreme aft emission angles. The RSI code can predict fan broadband noise spectrum to within 1.5 dB of experimental uncertainty band provided the rotor-only contribution is taken into account. The LINFLUX code can predict interaction tone power levels to within experimental uncertainties at low and moderate fan tip speeds, but could deviate by as much as 6.5 dB outside the experimental uncertainty band at the highest tip speeds in some case.

Envia, Edmane↗
NASA NTRS1982

Petrology of dune sand derived from basalt on the Ka'u Desert, Hawaii

Dune sand from the Ka'u Desert, southwest flank of Kilauea volcano, Hawaii, is moderately well-sorted (median = 1.60 Phi, deviation = 0.60, skewness = 0.25, kurtosis = 0.68) and composed mostly of frosted subangular particles of basalt glass ('unfractionated' olivine-normative tholeitte), olivine, lithic fragments (subophitic and intersertal basalts; magnetite-ilmenite-rich basalts), reticular basalt glass, magnetite, ilmenite, and plagioclase, in approximately that order of abundance. Quantitative lithological comparison of the dune sand with sand-sized ash from the Keanakakoi Formation supports suggestions that the dune sand was derived largely from Keanakakoi ash. The dune sand is too well sorted to have been emplaced in its present form by base-surge but could have evolved by post-eruption reworking of the ash.

Gooding, J. L.↗
NASA NTRS1995

A Simulated Geochemical Rover Mission to the Taurus-Littrow Valley of the Moon

We test the effectiveness of using an alpha backscatter, alpha-proton, X ray spectrometer on a remotely operated rover to analyze soils and provide geologically useful information about the Moon during a simulated mission to a hypothetical site resembling the Apollo 17 landing site. On the mission, 100 soil samples are "analyzed" for major elements at moderate analytical precision (e.g., typical relative sample standard deviation from counting statistics: Si[11%], Al[18%], Fe[6%], Mg[20%], Ca[5%]). Simulated compositions of soils are generated by combining compositions of components representing the major lithologies occurring at the site in known proportions. Simulated analyses are generated by degrading the simulated compositions according to the expected analytical precision of the analyzer. Compositions obtained from the simulated analyses are modeled by least squares mass balance as mixtures of the components, and the relative proportions of those components as predicted by the model are compared with the actual proportions used to generate the simulated composition. Boundary conditions of the modeling exercise are that all important lithologic components of the regolith are known and are represented by model components, and that the compositions of these components are well known. The effect of having the capability of determining one incompatible element at moderate precision (25%) is compared with the effect of the lack of this capability. We discuss likely limitations and ambiguities that would be encountered, but conclude that much of our knowledge about the Apollo 17 site (based on the return samples) regarding the distribution and relative abundances of lithologies in the regolith could be obtained. This success requires, however, that at least one incompatible element be determined.

Korotev, Randy L.↗
NASA NTRS1982

Visual/motion cue mismatch during a coordinated roll maneuver

The effect of a performance mismatch between the simulator visual and motion display systems on pilot performance while engaged in a compensatory tracking task, and the effect of a reduction in simulator motion scaling while maintaining constant visual scaling on pilot performance for this same task were investigated. A jet transport aircraft with motion in the roll and lateral simulator axes was used as a test vehicle for a computer simulation. The aircraft was disturbed by moderate levels of turbulence which resulted in flight path deviations in the roll and lateral axes. The task of the pilot was to maintain flight formation behind the aircraft in front of him as displayed by a video monitor located in the simulator cockpit. Experimental data consisting of pilot describing functions and pilot performance scores are presented and discussed as they relate to experimental evidence.

Shirachi, D. K.↗
DOE OSTI2023

Detailed study of quark-hadron duality in spin structure functions of the proton and neutron

Background: The response of hadrons, the bound states of the strong force (QCD), to external probes can be described in two different, complementary frameworks: as direct interactions with their fundamental constituents, quarks and gluons, or alternatively as elastic or inelastic coherent scattering that leaves the hadrons in their ground state or in one of their excited (resonance) states. The former picture emerges most clearly in hard processes with high momentum transfer, where the hadron response can be described by the perturbative expansion of QCD, while at lower energy and momentum transfers, the resonant excitations of the hadrons dominate the cross section. The overlap region between these two pictures, where both yield similar predictions, is referred to as quark-hadron duality and has been extensively studied in reactions involving unpolarized hadrons. Some limited information on this phenomenon also exists for polarized protons, deuterons, and 3 He nuclei, but not yet for neutrons. Purpose: In this paper, we present comprehensive and detailed results on the correspondence between the extrapolated deep inelastic structure function g 1 of both the proton and the neutron with the same quantity measured in the nucleon resonance region. Thanks to the fine binning and high precision of our data, and using a well-controlled perturbative QCD (pQCD) fit for the partonic prediction, we can make quantitative statements about the kinematic range of applicability of both local duality and global duality. Method: We use the most updated QCD global analysis results at high x from the Jefferson Lab Angular Momentum Collaboration to extrapolate the spin structure function g 1 into the nucleon resonance region and then integrate over various intervals in the scaling variable x. We compare the results with the large data set collected in the quark-hadron transition region by the CLAS Collaboration, including, for the first time, deconvoluted neutron data, integrated over the same intervals. We present this comparison as a function of the momentum transfer Q 2 . Results: We find that, depending on the integration interval and the minimum momentum transfer chosen, a clear transition to quark-hadron duality can be observed in both nucleon species. Furthermore, we show, for the first time, the approach to scaling behavior for g 1 measured in the resonance region at sufficiently high momentum transfer. Conclusions: Here, our results can be used to quantify the deviations from the applicability of pQCD for data taken at moderate energies and can help with extraction of quark distribution functions from such data.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
NASA NTRS1989

Optimal paths through downbursts

The control of an aircraft's takeoff path through a downburst is presently formulated as a dynamic optimization problem with minimum-altitude constraint and two different performance measures; a landing path through a downburst is also discussed. Paths are determined which, in addition to maximizing an airspeed/altitude combination immediately after downburst penetration, minimize deviation from the intended flight path. For mild-to-moderate downbursts, the performance strategy maintains altitude at the expense of airspeed loss, while the survival strategy involves a descent of the aircraft to the minimum altitude in order to obtain greater airspeed. For a severe downburst, both optimal paths maintain minimum altitude.

Zhao, Yiyuan↗
NASA NTRS1979

A study of course deviations during cross-country soaring

Several models are developed for studying the impact of deviations from course during cross country soaring flights. Analyses are performed at the microstrategy and macrostrategy levels. Two types of lift sources are considered: concentrated thermals and thermal streets. The sensitivity of the optimum speed solutions to various model, piloting and performance parameters is evaluated. Guides are presented to provide the pilot with criterions for making in-flight decisions. In general, course deviations are warranted during weak lift conditions, but are less justifiable with moderate to strong lift conditions.

Sliwa, S. M.↗
NASA NTRS1987

Photoelectric lightcurves of the asteroid 1862 Apollo

A period of rotation of 3.0655 + or - 0.0008 hr is presently established for the 1862 Apollo asteroid on the basis of photoelectric light curves obtained during December 1980 and April-May 1982. The slope of the phase curve is typical for a moderate albedo asteroid. A pole position has been calculated using the observed deviation of the light curve from constant periodicity. While the formal uncertainty of the solution for the pole position is less than 10 deg, it may be several times that figure or even entirely wrong.

Harris, A. W.↗
DOE OSTI2021

Dipole Moment Calculations Using Multiconfiguration Pair-Density Functional Theory and Hybrid Multiconfiguration Pair-Density Functional Theory

The dipole moment is the molecular property that most directly indicates molecular polarity. The accuracy of computed dipole moments depends strongly on the quality of the calculated electron density, and the breakdown of single-reference methods for strongly correlated systems can lead to poor predictions of the dipole moments in those cases. Here, we derive the analytical expression for obtaining the electric dipole moment by multiconfiguration pair density functional theory (MCPDFT), and we assess the accuracy of MC-PDFT for predicting dipole moments at equilibrium and nonequilibrium geometries. We show that MC-PDFT dipole moment curves have reasonable behavior even for stretched geometries, and they significantly improve upon the CASSCF results by capturing more electron correlation. Herein, the analysis of a dataset consisting of 18 first-row transition metal diatomics and 6 main-group polyatomic molecules with multireference character suggests that MC-PDFT and its hybrid extension (HMC-PDFT) perform comparably to CASPT2 and MRCISD+Q methods and have a mean unsigned deviation of 0.2–0.3 D with respect to the best available dipole moment reference values. We explored the dependence of the predicted dipole moments upon the choice of the on-top density functional and active space, and we recommend the tPBE and hybrid tPBE0 on-top choices for the functionals combined with the moderate correlated participating orbital scheme for selecting the active space. With these choices, the mean unsigned deviations (in debyes) of the calculated equilibrium dipole moments from the best estimates are 0.77 for CASSCF, 0.29 for MC-PDFT, 0.24 for HMCPDFT, 0.28 for CASPT2, and 0.25 for MRCISD+Q. These results are encouraging because the computational cost of MC-PDFT or HMC-PDFT is largely reduced compared to the CASPT2 and MRCISD+Q methods.

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

Interlaboratory Study of Digital Volume Correlation Error Due to X-Ray Computed Tomography Equipment and Scan Parameters: an Update from the DVC Challenge

Background: The quality of Digital Volume Correlation (DVC) full-field displacement measurements depends directly on the characteristics of the X-ray Computed Tomography (XCT) equipment, and scan procedures used to acquire the tomographic images. Objective: In this work, we seek to experimentally study the effects of XCT equipment and tomographic scan procedures on the quality of these images for DVC analysis, and to survey the level of DVC error that may be achieved using standard XCT operating procedures. Methods: Six participants in an interlaboratory study acquired high-quality XCT scans of a syntactic foam before and after rigid body motion. The resulting images were correlated using commercial DVC software to quantify error sources due to random image noise, reconstruction artifacts, as well as systematic spatial or temporal distortion. Results: In the absence of rigid body motion, the standard deviation of the displacement measurements ranged from 0.012 to 0.043 voxels using a moderate subvolume size, indicating that subvoxel measurement resolution could readily be achieved with a variety of XCT equipment and scan recipes. Comparison of consecutive scans without rigid body motion showed transient dilatational displacement gradients due to self-heating of the X-ray source and/or thermal expansion of the foam. Evaluation of the scans after rigid body motion showed significant, machine-specific spatial distortion in the displacement fields of up to 0.5 voxels; new approaches to remove this error need to be developed. Conclusions: Analysis of the scan protocols used in the interlaboratory study, as well as a complementary parametric sensitivity study, showed that the DVC error was strongly influenced by the XCT equipment, but could be mitigated by adjusting the total scan duration.

47 OTHER INSTRUMENTATION↗
DOE OSTI2024

Multicode benchmark on simulated Ti K-edge x-ray absorption spectra of Ti-O compounds

X-ray absorption spectroscopy (XAS) is an element-specific materials characterization technique that is sensitive to structural and electronic properties. First-principles simulated XAS has been widely used as a powerful tool to interpret experimental spectra and draw physical insights. Recently, there has also been growing interest in building computational XAS databases to enable data analytics and machine learning applications. However, there are non-trivial differences among commonly used XAS simulation codes, both in underlying theoretical formalism and in technical implementation. Reliable and reproducible computational XAS databases require systematic benchmark studies. In this work, we benchmarked Ti K-edge XAS simulations of ten representative Ti-O binary compounds, which we refer to as the Ti-O-10 dataset, using three state-of-the-art codes: XSPECTRA, OCEAN and exciting. We systematically studied the convergence behavior with respect to the input parameters and developed a workflow to automate and standardize the calculations to ensure converged spectra. Our benchmark comparison considers a 35 eV spectral range starting from the K-edge onset, representative of widely used near-edge spectra. Quantitative comparison over this range is based on Spearman’s rank correlation score (r sp ). Our results show: (1) the two Bethe-Salpeter equation (BSE) codes (OCEAN and exciting) have excellent agreement with an average $r$ $sp$ of 0.998; (2) good agreement is obtained between the core-hole potential code (XSPECTRA) and BSE codes (OCEAN and exciting) with an average $r$ $sp$ of 0.990, and this smaller $r$ $sp$ reflects the noticeable differences in the main edge spectral shape that can be primarily attributed to the difference in the strength of the screened core-hole potential; (3) simulations from both methods overall reproduce well the main experimental spectral features of rutile and anatase, and the different treatments of the screened core-hole potential have visible impact on pre-edge intensities and the peak ratio of the main edge; (4) there exist moderate differences in the relative edge alignment of the three codes with a standard deviation of about 0.2 eV, which arise from multiple contributions including the frozen core approximation, final state effects, and different approximations used for the self-energy correction. In conclusion, our benchmark study provides important standards for first-principles XAS simulations with broad impact in data-driven XAS analysis.

36 MATERIALS SCIENCE↗