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DOE OSTI2024

High Entropy Protected Sharp Magnetic Transitions in Highly Disordered Spinel Ferrites

How disorder affects magnetic ordering is always an intriguing question, and it becomes even more interesting in the recently rising high entropy oxides due to the extremely high disorder density. However, due to the lack of high-quality single crystal samples, the strong compositional disorder effect on magnetic transition has not been deeply investigated. In this work, we have successfully synthesized high-quality single crystalline high entropy spinel ferrites (Mg 0.2 Mn 0.2 Fe 0.2 Co 0.2 Ni 0.2 ) x Fe 3-x O 4 . Our findings from high-temperature magnetization and neutron diffraction experiments showed ferrimagnetic transitions at 748, 694, and 674 K for x values of 1, 1.5, and 1.8, respectively. Notably, the magnetic transition almost showed no broadening for x values of 1 and 1.5, compared to Fe 3 O 4 . Extended X-ray absorption fine structure measurements provided insights into the elemental distribution among the octahedral and tetrahedral sites. The random distribution of elements across these sites reduced the formation of local clusters and short-range orders, enhancing sample homogeneity and preserving the sharpness of the magnetic transition, despite bond length variation. Here, our study not only marks the first successful synthesis of an HEO bulk single crystal exhibiting long-range magnetic order but also sheds light on the interaction between high configurational entropy and magnetic orderings. This opens new avenues for future research and applications of magnetic high entropy oxides.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Computational insights into hydrogen adsorption energies on medium-entropy oxides

High entropy oxides (HEOs) have emerged as promising catalysts for several important chemical transformations including alkane activation. Hydrogen adsorption energy (HAE) has been used as a key descriptor for many reactions including methane C–H activation and hydrogen evolution reactions. Hence, understanding the relationship between HAEs and the surface chemistry of HEO surfaces could lay the foundation for meaningful correlations among methane C–H activation, HAE, and the complex, local environment of HEO surfaces. Here, we used a medium-entropy oxide as a prototypical system – Mg 0.25 Ni 0.25 Cu 0.25 Zn 0.25 O with a rock-salt structure – to interrogate these relationships. We sampled 2000 different surfaces of its (100) plane and calculated the HAEs at randomly chosen surface O sites using density functional theory (DFT). Our analysis of the 2000 data points reveals that the HAEs at the surface O sites are significantly influenced by the local environment around the adsorption sites, particularly the nature of the metal atom directly below the surface O site where H adsorbs. After comparing several popular graph-neural-network-based machine learning models, we found that the DimeNet++ model performed best achieving satisfactory accuracy in predicting HAEs for both Mg 0.25 Ni 0.25 Cu 0.25 Zn 0.25 O and slightly varied compositions. Our work underscores the promise of such models and the need for further refinement to address the complexity of HEOs.

Song, Haohong [Vanderbilt Univ., Nashville, TN (Un↗

NASA NTRSDate not supplied

Mapping Post-fire Conifer Regeneration using Snow-on Imagery

The 2000 Jasper Fire in the Black Hills of South Dakota was the largest wildfire to date in the region, burning over 83,000 acres of ponderosa pine forest. In collaboration with partners from the United States Forest Service (USFS) Black Hills Experimental Forest, USFS Rocky Mountain Research Station, and United States Geological Survey Geosciences and Environmental Change Science Center, we characterized post-fire forest regeneration within high severity burn patches. We accomplished this by implementing novel conifer detection techniques using a snow index mask to create a winter, snow-on image composite from Landsat 8 Operational Land Imager (OLI) and Sentinel-2 Multispectral Instrument (MSI) data. We utilized 2015 USFS stem maps of field-observed regeneration plots and ocularly sampled reforestation sites planted from 2001–2013. The field data and imagery were used to train a Random Forest (RF) model in Google Earth Engine. The RF model classified conifer regeneration density as low, medium, or high across the high-severity burn area with an overall accuracy of 81.3% for 2021. Approximately 45.9% of the high-severity burn area had low or no regeneration (0-40 trees per acre) 20 years post-fire. Given our partners' desire to find easily accessible low conifer regeneration zones, we identified 4,079 acres of priority planting sites that were within 1,500 feet of roads, had not been planted previously, and were larger than 50 acres. This method supports the use of snow-on imagery as a successful technique to identify conifer regeneration in a post-wildfire landscape.

Yeshey Seldon↗

NASA NTRS1978

Nationwide forestry applications program: Procedure 1 applicability to rangeland classification

The author has identified the following significant results. An assumption that short prairie grass and salt grass could be differentiated on aircraft photographs was inaccurate for the Weld County site. However, rangeland could be differentiated using procedure 1 from LACIE. Estimates derived from either random or systematic sampling were satisfactory. Level 1 features were separated and mapped, and proportions were estimated with accompanying confidence statements.

Reeves, C. A.↗

NASA NTRS1995

Global stratigraphy of Venus: Analysis of a random sample of thirty-six test areas

Basilevsky, Alexander T.↗

DOE OSTI2023

NbTaV_BCC_SolidSolution_128atoms_VASP6

We performed density functional theory (DFT) calculations for body-centered-cubic (BCC) structures with 128 lattices sites of solid solution ternary alloys niobium-tantalum-vanadium (Nb-Ta-V). The first-principle code that has been used to run the calculations is the closed-source Vienna Ab-Initio Simulation Package (VASP). The calculations have been collected by sampling chemical compositions across the entire compositional range. The chemical compositions have been sampled by progressively changing the number of atoms per constituent by 8. For each chemical composition of binaries and ternaries, the first-principle calculations have been run for 100 randomized arrangements of the constituents on the BCC lattice sites. We collected data for a total of 10,500 randomized atomic structures over 105 chemical compositions. The calculations have been collected on NERSC-Perlmutter using the VASP 6.3.2. The VASP calculations for every atomic structure have been performed in 2 main steps: 1. Starting from an ideal body-centered-cubic (BCC) structure, geometry optimization with low precision has been executed to perform a preliminary optimization of the atomic structure. The output for this calculations is available in the files 0.CONTCAR, 0.OUTCAR, rlx1.out. 2. Using the atomic structure resulting from the preliminary geometry optimization, a second geometry optimization has been performed using normal precision. The output for this calculations is available in the files CONTCAR, OUTCAR, rlx2.out, vaspout.h5, and vasprun.xml. Every chemical composition sampled across the composition range in the dataset has its own directory. The convention used to name the directories for ternary alloys is AXBYCZ, where A, B, and C refer to the constituents, and X, Y, and Z are positive integers that represent the number of atoms for each constituent and their values still sum up to 128. Each atomic structure associated with a specific chemical composition has its own sub-directory within the directory of the corresponding chemical composition. The sub-directories for each atomic structure for each chemical composition are named 'case-*', where * is a positive integer that spans all the values from 1 through 100, extremes included. The files contained in each sub-directory 'case-*' for each atomic structure are as follows: 1. INCAR: input file that contains various parameters and settings for controlling the behavior of the electronic structure calculations 2. 0.POSCAR: input file that defines the atomic structure of a system 3. 0.CONTCAR: output file that provides the atomic positions and cell parameters after the first geometry optimization has been run with the precision variable set to PREC=Low in the INCAR file 4. 0.OUTCAR: output file that contains detailed information about the progress of a calculation after the first geometry optimization has been run with the precision variable set to PREC=Low in the INCAR file 5. rlx1.out: file with diagnostic information about the execution of the first geometry optimization with precision variable set to PREC=Low in the INCAR file 6. POSCAR: input file that defines the atomic structure of a system after the first geometry optimization has been run at low precision. This represents the input for the second geometry optimization run with the precision variable set to PREC=Normal in the INCAR file 7. CONTCAR: output file that provides the atomic positions and cell parameters after the second geometry optimization has been run with the precision variable set to PREC=Normal in the INCAR file 8. OUTCARL: output file that contains detailed information about the progress of a calculation after the second geometry optimization has been run with the precision variable set to PREC=Normal in the INCAR file 9. rlx2.out: file with diagnostic information about the execution of the second geometry optimization with precision variable set to PREC=Normal in the INCAR file 10. vaspout.h5: hierarchical HDF5 file containing the inputs and outputs of a VASP calculation. To analyze the data in this file we recommend using py4vasp. This file is only produced if the VASP version used is compiled with HDF5 support 11. vasprun.xml: contains similar information to OUTCAR, but in an xml format. This research is sponsored by the Artificial Intelligence Initiative as part of the Laboratory Directed Research and Development (LDRD) Program of Oak Ridge National Laboratory, managed by UT-Battelle, LLC, for the US Department of Energy under contract DE-AC05-00OR22725. This work used resources of the Oak Ridge Leadership Computing Facility, which is supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC05-00OR22725, under Directorate Discretionary awards MAT025 (Materials Science) and LRN026 (Machine Learning), and INCITE award MAT201. This work also used resources of the National Energy Research Scientific Computing Center, which is supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231, under award ERCAP0025216.

36 MATERIALS SCIENCE↗

NASA NTRSDate not supplied

Black Hills Wildfires: Mapping Post-fire Conifer Regeneration using Snow-on Imagery

The 2000 Jasper Fire in the Black Hills of South Dakota was the largest wildfire to date in the region, burning over 83,000 acres of ponderosa pine forest. In collaboration with partners from the United States Forest Service (USFS) Black Hills Experimental Forest, USFS Rocky Mountain Research Station, and United States Geological Survey Geosciences and Environmental Change Science Center, we characterized post-fire forest regeneration within high-severity burn patches. We accomplished this by implementing novel conifer detection techniques using a snow index mask to create a winter, snow-on image composite from Landsat 8 Operational Land Imager (OLI) and Sentinel-2 Multispectral Instrument (MSI) data. We utilized 2015 USFS stem maps of field-observed regeneration plots and ocularly sampled additional reforestation sites planted in 2001–2013. In Google Earth Engine (GEE), the field data and imagery were used to train a Random Forest (RF) model. The RF model classified 2021 conifer regeneration density as low, medium, or high across the high-severity burn area with an overall accuracy of 81.3%. Approximately 45.9% of the high-severity burn had low or no regeneration (0-40 trees per acre) 20 years post-fire. Given our partners' desire to find easily accessible low conifer regeneration zones, we identified 4,079 acres of priority planting sites that were within 1,500 feet of roads, had not been planted previously, and were larger than 50 acres. This method supports the use of snow-on imagery as a successful technique to identify conifer regeneration.

Casey Menick↗

NASA NTRS2022

Black Hills Wildfires: Mapping Post-Fire Conifer Regeneration using Snow-On Imagery

The 2000 Jasper Fire in the Black Hills of South Dakota was the largest wildfire to date in the region, burning over 83,000 acres of ponderosa pine forest. In collaboration with partners from the United States Forest Service (USFS) Black Hills Experimental Forest, USFS Rocky Mountain Research Station, and United States Geological Survey Geosciences and Environmental Change Science Center, we characterized post-fire forest regeneration within high-severity burn patches. We accomplished this by implementing novel conifer detection techniques using a snow index mask to create a winter, snow-on image composite from Landsat 8 Operational Land Imager (OLI) and Sentinel-2 Multispectral Instrument (MSI) data. We utilized 2015 USFS stem maps of field-observed regeneration plots and ocularly sampled additional reforestation sites planted in 2001–2013. In Google Earth Engine (GEE), the field data and imagery were used to train a Random Forest (RF) model. The RF model classified 2021 conifer regeneration density as low, medium, or high across the high-severity burn area with an overall accuracy of 81.3%. Approximately 45.9% of the high-severity burn had low or no regeneration (0-40 trees per acre) 20 years post-fire. Given our partners' desire to find easily accessible low conifer regeneration zones, we identified 4,079 acres of priority planting sites that were within 1,500 feet of roads, had not been planted previously, and were larger than 50 acres. This method supports the use of snow-on imagery as a successful technique to identify conifer regeneration.

Casey Menick↗

NASA NTRS2003

Estimating Uncertainty in GPCP and TRMM Multi-Satellite Precipitation Estimates

One of the high-priority problems in satellite precipitation estimation is developing algorithms for estimating the errors in precipitation retrievals by individual sensors and subsequent multi-satellite combinations. Classically, we distinguish between "random" and "bias" errors, which do and do not, respectively average to zero over a "big enough" time/space sample. The current operational GPCP and TRMM multi-satellite algorithms are nearly unique in estimating random error for the monthly precipitation estimates from individual sensor systems (including gauge), following Huffman, and then making multi-sensor combinations. No routinely operational global precipitation produces estimates of bias error. Subsequently, a similar scheme has been followed to provide random error estimates for the Multi-satellite Precipitation Analysis (MPA) being computed in real time and after real time for TRMM. The Huffman algorithm for random error is briefly reviewed, including a discussion of the limitations imposed on the algorithm by standard monthly precipitation data sets. Starting from a very simple theoretical treatment of the histogram of precipitation samples in a month, an equation is developed that depends on the estimated average precipitation rate for the month, the number of samples in the month, and two constants. The constants are set separately for each source of precipitation estimate (such as "raingauge") by calibration at selected ground sites. We discuss recent work validating the random error estimates to highlight the successes and limitations of this first-generation approach. We then consider what information is needed from the individual sensor algorithms to facilitate additional accuracy in the estimation of random errors across the time/space span of climate regimes which a global estimation system must handle. In addition, the thorny issue of estimating bias is raised. Finally, the role of error estimates (and the qualitative errors!) in creating combinations of precipitation estimates from different individual sensors is discussed. This issue is particularly important when fine scales in space and time are being considered, say the 0.25 x 0.25-deg 3-hourly estimates in the MPA.

Huffman, G. J.↗

NASA NTRS1995

Global Stratigraphy of Venus: Analysis of a Random Sample of Thirty-Six Test Areas

The age relations between 36 impact craters with dark paraboloids and other geologic units and structures at these localities have been studied through photogeologic analysis of Magellan SAR images of the surface of Venus. Geologic settings in all 36 sites, about 1000 x 1000 km each, could be characterized using only 10 different terrain units and six types of structures. These units and structures form a major stratigraphic and geologic sequence (from oldest to youngest): (1) tessera terrain; (2) densely fractured terrains associated with coronae and in the form of remnants among plains; (3) fractured and ridged plains and ridge belts; (4) plains with wrinkle ridges; (5) ridges associated with coronae annulae and ridges of arachnoid annulae which are contemporary with wrinkle ridges of the ridged plains; (6) smooth and lobate plains; (7) fractures of coronae annulae, and fractures not related to coronae annulae, which disrupt ridged and smooth plains; (8) rift-associated fractures; and (9) craters with associated dark paraboloids, which represent the youngest 1O% of the Venus impact crater population (Campbell et al.), and are on top of all volcanic and tectonic units except the youngest episodes of rift-associated fracturing and volcanism; surficial streaks and patches are approximately contemporary with dark-paraboloid craters. Mapping of such units and structures in 36 randomly distributed large regions (each approximately 10(exp 6) sq km) shows evidence for a distinctive regional and global stratigraphic and geologic sequence. On the basis of this sequence we have developed a model that illustrates several major themes in the history of Venus. Most of the history of Venus (that of its first 80% or so) is not preserved in the surface geomorphological record. The major deformation associated with tessera formation in the period sometime between 0.5-1.0 b.y. ago (Ivanov and Basilevsky) is the earliest event detected. In the terminal stages of tessera fon-nation, extensive parallel linear graben swarms representing a change in the style of deformation from shortening to extension were formed on the tessera and on some volcanic plains that were emplaced just after, and perhaps also during the latter stages of the major compressional phase of tessera emplacement. Our stratigraphic analyses suggest that following tessera formation, extensive volcanic flooding resurfaced at least 85% of the planet in the form of the presently-ridged and fractured plains. Several lines of evidence favor a high flux in the post-tessera period but we have no independent evidence for the absolute duration of ridged plains emplacement. During this time, the net state of stress in the lithosphere apparently changed from extensional to compressional, first in the form of extensive ridge belt development, followed by the formation of extensive wrinkle ridges on the flow units. Subsequently, there occurred local emplacement of smooth and lobate plains units which are presently essentially undefortned. The major events in the latest 10% of the presently preserved history of Venus (less than 50 m.y. ago) are continued rifting and some associated volcanism, and the redistribution of eolian material largely derived from impact crater deposits.

Basilevsky, Alexander T.↗

DOE OSTI2026

From Points to Planes: A Workflow for Converting Three‐Dimensional Point Cloud Data Into Discrete Fracture Network Flow and Transport Models

We present the Point cLoud Algorithm for NEtwork Extraction of Discrete Fracture Networks (PLANE-DFN), a point cloud–based algorithm for automatic fracture network extraction designed to support discrete fracture network (DFN) modeling workflows. PLANE-DFN segments three-dimensional fracture planes from raw point cloud data using RANdom SAmple Consensus coupled with statistical outlier removal and density-based clustering to isolate individual fracture features. Each candidate plane is constrained against site-specific structural constraints based on strike and dip. After segmentation, each fracture is converted into a 2-D convex polygon suitable for meshing and simulation. The PLANE-DFN algorithm is validated by comparing geometric and flow and transport data against data from dfnWorks simulations with ensembles of plane-fit networks. We find that the flow and transport in plane-fit networks are comparable to dfnWorks-generated networks when realistic network geometry is maintained. The PLANE-DFN algorithm provides an automated and streamlined workflow to transform point clouds of data into DFN network geometry.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2026

Excitation spectrum and low-temperature magnetism in the disordered defect-fluorite Ho2⁢Zr2⁢O7

In this work, we report on the thermomagnetic characterization and crystalline-electric field (CEF) energy scheme of the disordered defect-fluorite Ho2⁢Zr2⁢O7. This structural phase is distinguished by the coexistence of magnetic frustration and extensive disorder, with Ho3+ and Zr4+ sharing randomly the same 4⁢𝑎 site with even 50% occupancy, and an average 1/8 oxygen vacancy per unit cell. AC magnetic susceptibility measurements performed on powder samples down to 0.5 K revealed signs of slowing spin dynamics without glassy behavior, including a frequency dependent peak at ∼1K. Yet, no evidence for long-range magnetic order is found down to 200 mK in the specific heat. Inelastic neutron scattering measurements show a weak, low-lying CEF excitation around 2 meV, accompanied by a broad level centered at 60 meV. To fit our observations, we propose an approach to account for structural disorder in the crystal-field splitting of the non-Kramers Ho3+. Our model provides an explanation to the broadening of the high-energy, single-ion excitations and suggests that the zirconate ground-state wavefunction has zero magnetic moment. Through the breaking of local symmetry, structural disorder enables the magnetic response observed in Ho2⁢Zr2⁢O7, allowing the mixing of low-lying states at finite temperatures. Finally, we show that this scenario is in good agreement with the bulk properties reported in this work.

Gardner, Jason [ORNL] (ORCID:0000000278234072)↗

NASA NTRS1986

Mapping permafrost in the boreal forest with Thematic Mapper satellite data

A geographic data base incorporating Landsat TM data was used to develop and evaluate logistic discriminant functions for predicting the distribution of permafrost in a boreal forest watershed. The data base included both satellite-derived information and ancillary map data. Five permafrost classifications were developed from a stratified random sample of the data base and evaluated by comparison with a photo-interpreted permafrost map using contingency table analysis and soil temperatures recorded at sites within the watershed. A classification using a TM thermal band and a TM-derived vegetation map as independent variables yielded the highest mapping accuracy for all permafrost categories.

Morrissey, L. A.↗

DOE OSTI2025

HfZr_BCC_SolidSolution_128atoms_VASP6

We performed density functional theory (DFT) calculations for body-centered-cubic (BCC) structures with 128 lattices sites of solid solution binary alloys hafnium-zirconium (Hf-Zr). The electronic structures of alloys have been calculated using Vienna Ab initio Simulation Package (VASP). Within this package the DFT approach is used to reduce many-body Schrodinger equation to set of single particle Kohn-Sham (KS) equations. The generalized electronic exchange-correlation functional is described by generalized gradient approximation with the Perdew-Burke-Ernzerhof parametrization. The electron-ion interactions is described by pseudopotentials developed within the plane-wave basis projector augmented-wave (PAW) approach. These pseudopotentials are available at the VASP portal (http://cms.mpi.univie.ac.at/vasp/). Our calculations have been run with the pseudopotentials treating s and p semi-core states as valence in case for the elements Hf and Zr. The electronic densities and potentials are expanded over plane-waves with energy cutoff of 350 eV. 2x2x2 k-mesh and normal precision were used. The alloys were modeled by supercell containing 128 randomly distributed atoms. At initial step the atoms occupy perfect bcc lattice cites. This initial structure was optimized until energy changes less than 1e-6 eV, while forces acting on atoms don't exceed 1e-2 eV/angstrom. The electron-ion interaction is described by PAW pseudopotentials. The calculations have been collected by sampling chemical compositions across the entire compositional range. The chemical compositions have been sampled by progressively changing the number of atoms per constituent by 4. For each chemical composition of binaries and ternaries, the first-principle calculations have been run for 100 randomized arrangements of the constituents on the BCC lattice sites. We collected data for a total of 3,100 randomized atomic structures over 31 chemical compositions.

36 MATERIALS SCIENCE↗

DOE OSTI2026

HfTi_BCC_SolidSolution_128atoms_VASP6

We performed density functional theory (DFT) calculations for body-centered-cubic (BCC) structures with 128 lattices sites of solid solution binary alloys hafnium-titanium (Hf-Ti). The electronic structures of alloys have been calculated using Vienna Ab initio Simulation Package (VASP). Within this package the DFT approach is used to reduce many-body Schrodinger equation to set of single particle Kohn-Sham (KS) equations. The generalized electronic exchange-correlation functional is described by generalized gradient approximation with the Perdew-Burke-Ernzerhof parametrization. The electron-ion interactions is described by pseudopotentials developed within the plane-wave basis projector augmented-wave (PAW) approach. These pseudopotentials are available at the VASP portal (http://cms.mpi.univie.ac.at/vasp/). Our calculations have been run with the pseudopotentials treating s and p semi-core states as valence in case for the elements Hf and Ti. The electronic densities and potentials are expanded over plane-waves with energy cutoff of 350 eV. 2x2x2 k-mesh and normal precision were used. The alloys were modeled by supercell containing 128 randomly distributed atoms. At initial step the atoms occupy perfect bcc lattice cites. This initial structure was optimized until energy changes less than 1e-6 eV, while forces acting on atoms don't exceed 1e-2 eV/angstrom. The electron-ion interaction is described by PAW pseudopotentials. The calculations have been collected by sampling chemical compositions across the entire compositional range. The chemical compositions have been sampled by progressively changing the number of atoms per constituent by 4. For each chemical composition of binaries and ternaries, the first-principle calculations have been run for 100 randomized arrangements of the constituents on the BCC lattice sites. We collected data for a total of 3,100 randomized atomic structures over 31 chemical compositions. The calculations have been collected on Air Force HPC11 cluster using the VASP 6.5.1. Additional methodology and file structure information is available in the dataset README.txt file.

36 MATERIALS SCIENCE↗

DOE OSTI2026

TiV_BCC_SolidSolution_128atoms_VASP6

We performed density functional theory (DFT) calculations for body-centered-cubic (BCC) structures with 128 lattices sites of solid solution binary alloys titanium-vanadium (Ti-V). The electronic structures of alloys have been calculated using Vienna Ab initio Simulation Package (VASP). Within this package the DFT approach is used to reduce many-body Schrodinger equation to set of single particle Kohn-Sham (KS) equations. The generalized electronic exchange-correlation functional is described by generalized gradient approximation with the Perdew-Burke-Ernzerhof parametrization. The electron-ion interactions is described by pseudopotentials developed within the plane-wave basis projector augmented-wave (PAW) approach. These pseudopotentials are available at the VASP portal (http://cms.mpi.univie.ac.at/vasp/). Our calculations have been run with the pseudopotentials treating s and p semi-core states as valence in case for the elements Ti and V. The electronic densities and potentials are expanded over plane-waves with energy cutoff of 350 eV. 2x2x2 k-mesh and normal precision were used. The alloys were modeled by supercell containing 128 randomly distributed atoms. At initial step the atoms occupy perfect bcc lattice cites. This initial structure was optimized until energy changes less than 1e-6 eV, while forces acting on atoms don't exceed 1e-2 eV/angstrom. The electron-ion interaction is described by PAW pseudopotentials. The calculations have been collected by sampling chemical compositions across the entire compositional range. The chemical compositions have been sampled by progressively changing the number of atoms per constituent by 4. For each chemical composition of binaries and ternaries, the first-principle calculations have been run for 100 randomized arrangements of the constituents on the BCC lattice sites. We collected data for a total of 3,100 randomized atomic structures over 31 chemical compositions. The calculations have been collected on Air Force HPC11 cluster using the VASP 6.5.1. Additional methodology and file structure information is available in the dataset README.txt file.

36 MATERIALS SCIENCE↗

DOE OSTI2026

NbTi_BCC_SolidSolution_128atoms_VASP6

We performed density functional theory (DFT) calculations for body-centered-cubic (BCC) structures with 128 lattices sites of solid solution binary alloys niobium-titanium (Nb-Ti). The electronic structures of alloys have been calculated using Vienna Ab initio Simulation Package (VASP), https://github.com/ORNL/ScalableWorkflow_VASP_Calculations. Within this package the DFT approach is used to reduce many-body Schrodinger equation to set of single particle Kohn-Sham (KS) equations. The generalized electronic exchange-correlation functional is described by generalized gradient approximation with the Perdew-Burke-Ernzerhof parametrization. The electron-ion interactions is described by pseudopotentials developed within the plane-wave basis projector augmented-wave (PAW) approach. These pseudopotentials are available at the VASP portal (http://cms.mpi.univie.ac.at/vasp/). Our calculations have been run with the pseudopotentials treating s and p semi-core states as valence in case for the elements Nb and Ti. The electronic densities and potentials are expanded over plane-waves with energy cutoff of 350 eV. 2x2x2 k-mesh and normal precision were used. The alloys were modeled by supercell containing 128 randomly distributed atoms. At initial step the atoms occupy perfect bcc lattice cites. This initial structure was optimized until energy changes less than 1e-6 eV, while forces acting on atoms don't exceed 1e-2 eV/angstrom. The electron-ion interaction is described by PAW pseudopotentials. The calculations have been collected by sampling chemical compositions across the entire compositional range. The chemical compositions have been sampled by progressively changing the number of atoms per constituent by 4. For each chemical composition of binaries and ternaries, the first-principle calculations have been run for 100 randomized arrangements of the constituents on the BCC lattice sites. We collected data for a total of 3,100 randomized atomic structures over 31 chemical compositions. The calculations have been collected on Air Force HPC11 cluster using the VASP 6.5.1. Additional methodology and file structure information is available in the dataset README.txt file.

36 MATERIALS SCIENCE↗

NASA NTRS1980

Evaluation of Bayesian Sequential Proportion Estimation Using Analyst Labels

The author has identified the following significant results. A total of ten Large Area Crop Inventory Experiment Phase 3 blind sites and analyst-interpreter labels were used in a study to compare proportional estimates obtained by the Bayes sequential procedure with estimates obtained from simple random sampling and from Procedure 1. The analyst error rate using the Bayes technique was shown to be no greater than that for the simple random sampling. Also, the segment proportion estimates produced using this technique had smaller bias and mean squared errors than the estimates produced using either simple random sampling or Procedure 1.

Lennington, R. K.↗