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DOE OSTI2020

Materials Data on Al(CrB)2 by Materials Project

AlCr2B2 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Cr is bonded in a 6-coordinate geometry to six equivalent B atoms. There are four shorter (2.17 Å) and two longer (2.19 Å) Cr–B bond lengths. Al is bonded in a distorted linear geometry to two equivalent B atoms. Both Al–B bond lengths are 2.27 Å. B is bonded in a 9-coordinate geometry to six equivalent Cr, one Al, and two equivalent B atoms. Both B–B bond lengths are 1.76 Å.

36 MATERIALS SCIENCE↗

NASA NTRS2000

Coordinated ASCA Observations of Coronal Structure and Flares on the RS CVn Binary Sigma CrB

This NASA grant supported my ASCA observing and data analysis during AO 5. This research involved a multiwavelength observation of the short period (1.14 day) active binary sigma(sup 2) CrB using the ASCA and RXTE satellites and the NRAO VLA radio array. ASCA observed sigma(sup 2) CrB for 81 ksec on 1997 March 11-13. A large flare outburst, with a flare enhancement over of quiescence of a factor of 6, was seen starting on March 12.23. This flare was also observed by RXTE and the VLA. Two-temperature spectral fitting indicates the presence of a nonvarying cooler component at 8 mk and a hotter component that increased from a quiescent temperature of 22 mk to 50 mk at the peak of the flare. Continuous emission measure distributions derived from the spectra are consistent with the two-temperature fits and also indicate the presence of very hot (100 MK) plasma during the rise phase of the flare. The detailed analysis of all the spectral and radio data for sigma(sup 2) CrB is published in Osten et al. (2000).

Brown, Alexander↗

NASA NTRS1995

Determination of plasma temperatures and luminosities using multiple extreme-ultraviolet and X-ray filters

We carefully examine the techniques used to infer temperatures of stellar coronal plasmas from the count rates of several broadband instruments in the X-ray and extreme-ultraviolet spectral ranges. In particular, we determine to what extent temperatures can be constrained and the corresponding uncertainties in the luminosities and emission measures lowered by fitting simultaneously count rates from the Einstein imaging proportional counter (IPC), the ROSAT Position Sensitive Proportional Counter (PSPC), the ROSAT Wide Field Camera (WFC) (both filters), and the EXOSAT Low Energy Telescope (LET) with the 3-Lex filter. We use published plasma emissivities with solar photospheric abundances. Since it has been found that single-temperature plasmas do not fit IPC data well, we assume a two-temperature plasma model. We find that, even with count rates from all of the above filters and overly optimistic error estimates, it is still not possible to determine a unique two-temperature solution. However, since the use of count rates from many filters can reduce substantially the number of possible solutions, temperature solutions determined by other means can be tested. We carry out such an analysis on a set of 18 nearby late-type stars to determine possible two-temperature solutions using multifilter photometry, and we compare these results with the temperature solutions derived by Schmitt et al. (1990) using IPC spectral data. In general, the two-temperature fits derived from the IPC spectral data are inconsistent with our results, with our data implying that, for many stars, the two temperatures derived by the IPC may be too low by about a factor of 2. The EXOSAT transmission grating Spectrometer (TGS) spectra of capella and sigma(exp 2) CrB support this conclusion. For Procyon and 70 Oph, though, the presence of a temperature component cooler than a million degress (not detected by the IPC) is deduced. While our analysis suggests the existence of more than one temperature in the coronae of late-type stars, in many instances our WFC data appear to be inconsistent with the presence of significant emission measure over a broad temperature distribution. This, together with the success of two-temperature plasmas in fitting IPC and TGS data, implies that for many stars, the coronal emission measure distribution may in fact be dominated by two distinct temperature regimes.

Wood, Brian E.↗

DOE OSTI2021

Defect chemistry of Cr-B binary and Cr-Al-B MAB phases: Effects of covalently bonded B networks

Transition metal borides, which are three-dimensional (3D) layered materials containing covalently bonded B networks, have shown a number of excellent properties, such as radiation resistance and the ability to act as a diffusion barrier in integrated circuits. However, defect behavior, which controls many of the materials’ properties, has remained unknown in these materials. In this work, we investigate the effects of the B networks on the defect chemistry in both binary borides (CrB, Cr 3 B 4 , Cr 2 B 3 ) and ternary MAB phases (Cr 2 AlB 2 , Cr 3 AlB 4 , Cr 4 AlB 6 ) using first-principles calculations. We find that increasing the number of B rings in the structure leads to lower formation energies and higher concentrations of Frenkel pairs. The results can be explained by the fact that the strongest Cr-B bond is weakened when borides have more B rings, leading to a reduction in the formation energy of Cr and B vacancies. Also, the bonds associated with Cr atoms bonded within B rings are softer in structures containing more B rings, which allows Cr interstitials to form with a lower energy cost and contributes to an increase in the concentration of Cr interstitials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Data and Scripts associated with a manuscript on ecosystem responses to wildfires in the Columbia River Basin

This data package is associated with the publication “Ecosystem leaf area, gross primary production, and evapotranspiration responses to wildfire in the Columbia River Basin” submitted to Biogeosciences (Shi et al., 2024; doi: 10.22541/au.171053013.30286044/v1). In this research, data products, leaf area index (LAI), gross primary production (GPP), and evapotranspiration (ET), from the Moderate Resolution Imaging Spectroradiometer (MODIS) are used to quantify the resistance and resilience of different ecosystem types in the Columbia River Basin (CRB). A machine learning algorithm, random forest (RF), was used to examine the impacts of precipitation, vapor pressure deficit (VPD), and burn severity from Monitoring Trends in Burn Severity (MTBS) on ecosystem resilience. The data package includes the processed MODIS data products, precipitation, VPD, and burn severity in 138 fire regions in CRB and the input files for RF model training. This data package includes six folders. The MODIS products are included in three MODIS_* folders with shell scripts for data clipping and *ncl files for data processing: (1) “/MODIS_LAI_CRB”; (2) “/MODIS_GPP_CRB”; and (3) “/MODIS_ET_CRB”. All the processed data for each fire event are NetCDF formatted. The MTBS burn severity data and the shell and *ncl scripts used for data processing are in the folder named (4) “MTBS_fire”. The ERA meteorological fields and the data processing scritps are in (5) “ERA_Var_CR”. All the scripts for figure development are in the format of *ncl and in the folder (6) “paper_scripts”. See the file ending in “flmd.csv” for a list of all files contained in this data package and descriptions for each. Tabular column headers and units are described in the data dictionary file ending in “dd.csv”.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2023

Model Inputs, Outputs, and Scripts associated with: “Spatial microbial respiration variations in the hyporheic zones within the Columbia River Basin”

This data package is associated with the publication “Spatial microbial respiration variations in the hyporheic zones within the Columbia River Basin” published in the Journal of Geophysical Research: Biogeosciences (Son et al. 2022) available at doi: 10.1029/2021JG006654. This data package includes the key model inputs/outputs of the river corridor model for the Columbia River Basin (CRB) and the model source codes, which were used in the manuscript. The model is a carbon-nitrogen-coupled river corridor model (RCM), and the model is used to quantify hyporheic zone (HZ) aerobic and anaerobic respiration at the NHDPLUS stream reach scales. The RCM used in this study combines empirical substrate models derived from observations and three microbially driven reactions to compute respiration of the HZ for each National Hydrography Dataset (NHD) reach within the CRB. The reactions in HZs of each NHD reach include anaerobic respiration and two-step anaerobic respiration via denitrification. Our HZ respiration estimates are limited to the lotic (or flowing) stream/river systems, and do not account for the respiration process in water column. Note that the RCM only simulates the HZ’s contribution to the dissolved carbon dioxide (CO2) concentrations in the streams, and the CO2 emissions to the atmosphere are not modelled. The model computes at hourly timesteps because of the fast reaction rates. The key input data of the model are exchange flux, residence time, and stream solute (dissolved organic carbon (DOC), dissolved oxygen (DO), and nitrate concentrations). These inputs are constant over time and represent long-term averaged values.This modeling framework successfully quantified HZ respiration components over multiple scales. It revealed key mechanisms driving the spatial variation of HZ aerobic and anaerobic respiration in reaches with varying hydrologic and substrate conditions. Thus, this modeling study offers a testing hypothesis in different river system (e.g., climate and biomes) for the HZ respiration processes, and can be used as a sampling design tool for large-scale HZ experimental studies.This dataset contains five folders: (1) model_inputs, (2) model_outputs, (3) Rscripts, (4) figures, and (5) model_codes. It also contains a readme, file level metadata (FLMD), and data dictionary (dd). Please see the FLMD for a list of all the files contained in this data package and descriptions for each. The model_inputs folder contains the model inputs used to drive the model simulations. The model_outputs folder contains key model output files from the river corridor model. The Rscripts folder contains the Rscripts for pre- and post- processing model results. The figures folder contains the raw figures associated with the manuscript. The model_codes folder includes key model source codes/input files. All files are .jpg, .jpeg, .out, .e, .od, .dat, .sub, .F90, .0, .R, .sbx, .cpg, .sbn, .shx, .shp, .dbf, .prj, .tfw, .tif, .xml, .pdf, or .csv.

54 ENVIRONMENTAL SCIENCES↗