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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 271 records · Page 15
All sourcesNASA NTRSDOE OSTI
NASA NTRS2009

Tracking Debris Shed by a Space-Shuttle Launch Vehicle

The DEBRIS software predicts the trajectories of debris particles shed by a space-shuttle launch vehicle during ascent, to aid in assessing potential harm to the space-shuttle orbiter and crew. The user specifies the location of release and other initial conditions for a debris particle. DEBRIS tracks the particle within an overset grid system by means of a computational fluid dynamics (CFD) simulation of the local flow field and a ballistic simulation that takes account of the mass of the particle and its aerodynamic properties in the flow field. The computed particle trajectory is stored in a file to be post-processed by other software for viewing and analyzing the trajectory. DEBRIS supplants a prior debris tracking code that took .15 minutes to calculate a single particle trajectory: DEBRIS can calculate 1,000 trajectories in .20 seconds on a desktop computer. Other improvements over the prior code include adaptive time-stepping to ensure accuracy, forcing at least one step per grid cell to ensure resolution of all CFD-resolved flow features, ability to simulate rebound of debris from surfaces, extensive error checking, a builtin suite of test cases, and dynamic allocation of memory.

Stuart, Phillip C.↗
NASA NTRS2004

Real Data and Rapid Results: Ocean Color Data Analysis with Giovanni (GES DISC Interactive Online Visualization and ANalysis Infrastructure)

The NASA Goddard Earth Sciences Data and Information Services Center (GES DISC) has taken a major step addressing the challenge of using archived Earth Observing System (EOS) data for regional or global studies by developing an infrastructure with a World Wide Web interface which allows online, interactive, data analysis: the GES DISC Interactive Online Visualization and ANalysis Infrastructure, or "Giovanni." Giovanni provides a data analysis environment that is largely independent of underlying data file format. The Ocean Color Time-Series Project has created an initial implementation of Giovanni using monthly Standard Mapped Image (SMI) data products from the Sea-viewing Wide Field-of-view Sensor (SeaWiFS) mission. Giovanni users select geophysical parameters, and the geographical region and time period of interest. The system rapidly generates a graphical or ASCII numerical data output. Currently available output options are: Area plot (averaged or accumulated over any available data period for any rectangular area); Time plot (time series averaged over any rectangular area); Hovmeller plots (image view of any longitude-time and latitude-time cross sections); ASCII output for all plot types; and area plot animations. Future plans include correlation plots, output formats compatible with Geographical Information Systems (GIs), and higher temporal resolution data. The Ocean Color Time-Series Project will produce sensor-independent ocean color data beginning with the Coastal Zone Color Scanner (CZCS) mission and extending through SeaWiFS and Moderate Resolution Imaging Spectroradiometer (MODIS) data sets, and will enable incorporation of Visible/lnfrared Imaging Radiometer Suite (VIIRS) data, which will be added to Giovanni. The first phase of Giovanni will also include tutorials demonstrating the use of Giovanni and collaborative assistance in the development of research projects using the SeaWiFS and Ocean Color Time-Series Project data in the online Laboratory for Ocean Color Users (LOCUS). The synergy of Giovanni with high-quality ocean color data provides users with the ability to investigate a variety of important oceanic phenomena, such as coastal primary productivity related to pelagic fisheries, seasonal patterns and interannual variability, interdependence of atmospheric dust aerosols and harmful algal blooms, and the potential effects of climate change on oceanic productivity.

Acker, J. G.↗
NASA NTRS2014

ULSGEN (Uplink Summary Generator)

Uplink is an important part of spacecraft operations. Ensuring the accuracy of uplink content is essential to mission success. Before commands are radiated to the spacecraft, the command and sequence must be reviewed and verified by various teams. In most cases, this process requires collecting the command data, reviewing the data during a command conference meeting, and providing physical signatures by designated members of various teams to signify approval of the data. If commands or sequences are disapproved for some reason, the whole process must be restarted. Recording data and decision history is important for traceability reasons. Given that many steps and people are involved in this process, an easily accessible software tool for managing the process is vital to reducing human error which could result in uplinking incorrect data to the spacecraft. An uplink summary generator called ULSGEN was developed to assist this uplink content approval process. ULSGEN generates a web-based summary of uplink file content and provides an online review process. Spacecraft operations personnel view this summary as a final check before actual radiation of the uplink data. .

Wang, Y.-F.↗
NASA NTRS2008

Tolerance and UQ4SIM: Nimble Uncertainty Documentation and Analysis Software

Ultimately, scientific numerical models need quantified output uncertainties so that modeling can evolve to better match reality. Documenting model input uncertainties and variabilities is a necessary first step toward that goal. Without known input parameter uncertainties, model sensitivities are all one can determine, and without code verification, output uncertainties are simply not reliable. The basic premise of uncertainty markup is to craft a tolerance and tagging mini-language that offers a natural, unobtrusive presentation and does not depend on parsing each type of input file format. Each file is marked up with tolerances and optionally, associated tags that serve to label the parameters and their uncertainties. The evolution of such a language, often called a Domain Specific Language or DSL, is given in [1], but in final form it parallels tolerances specified on an engineering drawing, e.g., 1 +/- 0.5, 5 +/- 10%, 2 +/- 10 where % signifies percent and o signifies order of magnitude. Tags, necessary for error propagation, can be added by placing a quotation-mark-delimited tag after the tolerance, e.g., 0.7 +/- 20% 'T_effective'. In addition, tolerances might have different underlying distributions, e.g., Uniform, Normal, or Triangular, or the tolerances may merely be intervals due to lack of knowledge (uncertainty). Finally, to address pragmatic considerations such as older models that require specific number-field formats, C-style format specifiers can be appended to the tolerance like so, 1.35 +/- 10U_3.2f. As an example of use, consider figure 1, where a chemical reaction input file is has been marked up to include tolerances and tags per table 1. Not only does the technique provide a natural method of specifying tolerances, but it also servers as in situ documentation of model uncertainties. This tolerance language comes with a utility to strip the tolerances (and tags), to provide a path to the nominal model parameter file. And, as shown in [1], having the ability to quickly mark and identify model parameter uncertainties facilitates error propagation, which in turn yield output uncertainties.

Kleb, Bil↗
DOE OSTI2022

Battery Performance and Cost Modeling for Electric-Drive Vehicles (A Manual for BatPaC v5.0)

This manual details the fifth version of the Battery Performance and Cost (BatPaC v5.0) model developed at Argonne National Laboratory for lithium-ion battery packs used in transportation (file “BatPaC 5.0 2022-07-22.xlsm”). BatPaC is a publicly available model that performs a bottom-up lithium-ion battery design and cost calculation. The model designs the battery for a specified power, energy, and vehicle type (i.e., hybrid, plug-in hybrid, or full-electric). The cost of the designed battery is calculated by accounting for every step in the lithium-ion battery manufacturing process. The original model and manual were publicly peer-reviewed by battery experts assembled by the U.S. Environmental Protection Agency. This revised model and manual include changes made in response to comments received from users and the observed trajectory of the industry.

25 ENERGY STORAGE↗
DOE OSTI2026

Machine learning for slow-extraction uniformity at the Fermilab Delivery Ring

The Muon-to-Electron Conversion Experiment (Mu2e) requires uniform slow extraction from the Fermilab Delivery Ring during each 43 ms spill. This project analyzed 13,737 spills from seven parquet files collected during March and June 2026 commissioning. Each spill contained 430 samples at 0.1 ms resolution and was summarized by the Spill Duty Factor. Null Action and active proportional-integral-derivative conditions established operational baselines. Fixed-ramp sessions were segmented to evaluate reproducibility, drift, and spill-to-spill spread, while a deliberate quadrupole-ramp step identified the beam-response peak and trough. Median profiles were reproducible within fixed conditions but drifted over multi-hour periods. The resulting baselines and response features support future physics-based and machine-learning approaches to real-time spill regulation.

Prescott, Matthew J. [Purdue U., West Lafayette; F↗
DOE OSTI2022

The waterSHED Model: User Guide

The ideal design and operation of small hydropower plants is a complex optimization problem with economic, social, and environmental objectives. The waterSHED (Water Allocation Tool Enabling Rapid Small Hydropower Environmental Design) model is a user-friendly tool that allows hydropower stakeholders to model the trade-offs among these objectives using the Standard Modular Hydropower (SMH) framework. The SMH framework employs modular technologies that can be represented as blackbox objects and combined within a river to create a hydropower facility. For a given site, the waterSHED model aims to determine which modules should be placed in a facility and how those modules should be operated. This user guide describes how to use the graphical user interface and related functionalities. This document also summarizes the background research and mathematical formulations that are explained indepth in the accompanying doctoral dissertation. This model is an early step toward a new hydropower design process that employs standardization and modularity to reduce costs, development timelines, and challenges regarding social and environmental mitigation measures for low-head, small hydropower development. The waterSHED model is a Python application that will require the ability to download a GitHub repository, import the necessary packages, and run a set of Python script files using an integrated development environment. The script produces a graphical user interface to coordinate inputs, simulate operation, and visualize results, so no coding experience is needed once the script is running. Additionally, the waterSHED Workbook is a Microsoft Excel file that works with the Python script to facilitate data entry

13 HYDRO ENERGY↗
NASA NTRS2006

Functional Requirements Document for HALE UAS Operations in the NAS: Step 1. Version 3

The purpose of this Functional Requirements Document (FRD) is to compile the functional requirements needed to achieve the Access 5 Vision of "operating High Altitude, Long Endurance (HALE) Unmanned Aircraft Systems (UAS) routinely, safely, and reliably in the national airspace system (NAS)" for Step 1. These functional requirements could support the development of a minimum set of policies, procedures and standards by the Federal Aviation Administration (FAA) and various standards organizations. It is envisioned that this comprehensive body of work will enable the FAA to establish and approve regulations to govern safe operation of UAS in the NAS on a routine or daily "file and fly" basis. The approach used to derive the functional requirements found within this FRD was to decompose the operational requirements and objectives identified within the Access 5 Concept of Operations (CONOPS) into the functions needed to routinely and safely operate a HALE UAS in the NAS. As a result, four major functional areas evolved to enable routine and safe UAS operations for an on-demand basis in the NAS. These four major functions are: Aviate, Navigate, Communicate, and Avoid Hazards. All of the functional requirements within this document can be directly traceable to one of these four major functions. Some functions, however, are traceable to several, or even all, of these four major functions. These cross-cutting functional requirements support the "Command / Control: function as well as the "Manage Contingencies" function. The requirements associated to these high-level functions and all of their supporting low-level functions are addressed in subsequent sections of this document.

Source record↗
DOE OSTI2020

Initial Steps Towards a Clinical FLASH Radiotherapy System: Pediatric Whole Brain Irradiation with 40 MeV Electrons at FLASH Dose Rates

In this work, we investigated the delivery of a clinically acceptable pediatric whole brain radiotherapy plan at FLASH dose rates using two lateral opposing 40-MeV electron beams produced by a practically realizable linear accelerator system. The EGSnrc Monte Carlo software modules, BEAMnrc and DOSXYZnrc, were used to generate whole brain radiotherapy plans for a pediatric patient using two lateral opposing 40-MeV electron beams. Electron beam phase space files were simulated using a model of a diverging beam with a diameter of 10 cm at 50 cm SAD (defined at brain midline). The electron beams were collimated using a 10-cm-thick block composed of 5 cm of aluminum oxide and 5 cm of tungsten. For comparison, a 6-MV photon plan was calculated with the Varian AAA algorithm. Electron beam parameters were based on a novel linear accelerator designed for the PHASER system and powered by a commercial 6-MW klystron. Calculations of the linear accelerator's performance indicated an average beam current of at least 6.25 µA, providing a dose rate of 115 Gy/s at isocenter, high enough for cognition-sparing FLASH effects. The electron plan was less homogenous with a homogeneity index of 0.133 compared to the photon plan's index of 0.087. Overall, the dosimetric characteristics of the 40-MeV electron plan were suitable for treatment. In conclusion, Monte Carlo simulations performed in this work indicate that two lateral opposing 40-MeV electron beams can be used for pediatric whole brain irradiation at FLASH dose rates of >115 Gy/s and serve as motivation for a practical clinical FLASH radiotherapy system, which can be implemented in the near future.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
NASA NTRS2004

Analyzing Spacecraft Telecommunication Systems

Multi-Mission Telecom Analysis Tool (MMTAT) is a C-language computer program for analyzing proposed spacecraft telecommunication systems. MMTAT utilizes parameterized input and computational models that can be run on standard desktop computers to perform fast and accurate analyses of telecommunication links. MMTAT is easy to use and can easily be integrated with other software applications and run as part of almost any computational simulation. It is distributed as either a stand-alone application program with a graphical user interface or a linkable library with a well-defined set of application programming interface (API) calls. As a stand-alone program, MMTAT provides both textual and graphical output. The graphs make it possible to understand, quickly and easily, how telecommunication performance varies with variations in input parameters. A delimited text file that can be read by any spreadsheet program is generated at the end of each run. The API in the linkable-library form of MMTAT enables the user to control simulation software and to change parameters during a simulation run. Results can be retrieved either at the end of a run or by use of a function call at any time step.

Kordon, Mark↗
NASA NTRSDate not supplied

The Additive Manufacturing Moment Measure - A Parallel Computation Technique for Determining Build Variance in the Laser Powder Bed Fusion Process

Additive manufacturing (AM) has unique process attributes that facilitate the creation of optimized, complex, and unique parts for aerospace applications. However, the multi-scale and complicated building process for AM parts can cause unexpected build conditions that result in microstructural variability within the deposited material. The need for richer datasets and computational modeling capabilities to improve AM process reliability is a consequence of this microstructural variability. A computational approach, referred to as the Additive Manufacturing Moment Measure (AM3), addresses this need by leveraging the way AM processes fuse material in precise, incremental steps. During the layering sequence, each previous step contributes to the condition of the current step at the center of the heat source. The precise steps can be selected to systematically create a time-space point field with co-located machine input and in-situ sensor data. The sequential nature of the AM process, coupled with nearest neighbor calculations, allows for a fully parallel computation for part-scale build profile analysis. The AM3 concept introduced here enables part-scale assessment directly from build files and in-situ process monitoring sensors alike. The AM moment measures were calculated for build point fields and compared with co-located in-situ and ex-situ nondestructive evaluation and optical microscopy observations. These comparisons permit a better understanding of how the sequential process actions can affect the quality of a laser powder bed fusion (LPBF) build. Details of the AM3technique will be discussed and compared to measured LPBF part characteristics. The AM3 results indicate a strong potential to advance the qualification process for aerospace applications.

Additive Manufacturing↗
NASA NTRS2009

DSN Beowulf Cluster-Based VLBI Correlator

The NASA Deep Space Network (DSN) requires a broadband VLBI (very long baseline interferometry) correlator to process data routinely taken as part of the VLBI source Catalogue Maintenance and Enhancement task (CAT M&E) and the Time and Earth Motion Precision Observations task (TEMPO). The data provided by these measurements are a crucial ingredient in the formation of precision deep-space navigation models. In addition, a VLBI correlator is needed to provide support for other VLBI related activities for both internal and external customers. The JPL VLBI Correlator (JVC) was designed, developed, and delivered to the DSN as a successor to the legacy Block II Correlator. The JVC is a full-capability VLBI correlator that uses software processes running on multiple computers to cross-correlate two-antenna broadband noise data. Components of this new system (see Figure 1) consist of Linux PCs integrated into a Beowulf Cluster, an existing Mark5 data storage system, a RAID array, an existing software correlator package (SoftC) originally developed for Delta DOR Navigation processing, and various custom- developed software processes and scripts. Parallel processing on the JVC is achieved by assigning slave nodes of the Beowulf cluster to process separate scans in parallel until all scans have been processed. Due to the single stream sequential playback of the Mark5 data, some ramp-up time is required before all nodes can have access to required scan data. Core functions of each processing step are accomplished using optimized C programs. The coordination and execution of these programs across the cluster is accomplished using Pearl scripts, PostgreSQL commands, and a handful of miscellaneous system utilities. Mark5 data modules are loaded on Mark5 Data systems playback units, one per station. Data processing is started when the operator scans the Mark5 systems and runs a script that reads various configuration files and then creates an experiment-dependent status database used to delegate parallel tasks between nodes and storage areas (see Figure 2). This script forks into three processes: extract, translate, and correlate. Each of these processes iterates on available scan data and updates the status database as the work for each scan is completed. The extract process coordinates and monitors the transfer of data from each of the Mark5s to the Beowulf RAID storage systems. The translate process monitors and executes the data conversion processes on available scan files, and writes the translated files to the slave nodes. The correlate process monitors the execution of SoftC correlation processes on the slave nodes for scans that have completed translation. A comparison of the JVC and the legacy Block II correlator outputs reveals they are well within a formal error, and that the data are comparable with respect to their use in flight navigation. The processing speed of the JVC is improved over the Block II correlator by a factor of 4, largely due to the elimination of the reel-to-reel tape drives used in the Block II correlator.

Rogstad, Stephen P.↗
NASA NTRS2003

Software for Testing Electroactive Structural Components

A computer program generates a graphical user interface that, in combination with its other features, facilitates the acquisition and preprocessing of experimental data on the strain response, hysteresis, and power consumption of a multilayer composite-material structural component containing one or more built-in sensor(s) and/or actuator(s) based on piezoelectric materials. This program runs in conjunction with Lab-VIEW software in a computer-controlled instrumentation system. For a test, a specimen is instrumented with appliedvoltage and current sensors and with strain gauges. Once the computational connection to the test setup has been made via the LabVIEW software, this program causes the test instrumentation to step through specified configurations. If the user is satisfied with the test results as displayed by the software, the user activates an icon on a front-panel display, causing the raw current, voltage, and strain data to be digitized and saved. The data are also put into a spreadsheet and can be plotted on a graph. Graphical displays are saved in an image file for future reference. The program also computes and displays the power and the phase angle between voltage and current.

Moses, Robert W.↗
DOE OSTI2021

A Step Towards the Final Frontier: Lessons Learned from Acceptance Testing of the First HPE/Cray EX 3000 System at ORNL

In this paper, we summarize the deployment of the Air Force Weather (AFW) HPC11 system at Oak Ridge National Laboratory (ORNL) including the process followed to successfully complete acceptance testing of the system. HPC11 is the first HPE/Cray EX 3000 system that has been successfully released to its user community in a federal facility. HPC11 consists of two identical 800-node supercomputers, Fawbush and Miller, with access to two independent and identical Lustre parallel file systems. HPC11 is equipped with Slingshot 10 interconnect technology and relies on the HPE Performance Cluster Manager (HPCM) software for system configuration. ORNL has a clearly defined acceptance testing process used to ensure that every new system deployed can provide the necessary capabilities to support user workloads. We worked closely with HPE and AFW to develop a set of tests that used the United Kingdom’s Meteorological Office’s Unified Model (UM) and 4DVAR. We also included benchmarks and applications from the Oak Ridge Leadership Computing Facility (OLCF) portfolio to fully exercise the HPE/Cray programming environment and evaluate the functionality and performance of the system. Acceptance testing of HPC11 required parallel execution of each element on Fawbush and Miller. In addition, careful coordination was needed to ensure successful acceptance of the newly deployed Lustre file systems alongside the compute resources. In this work, we present test results from specific system components and provide an overview of the issues identified, challenges encountered, and the lessons learned along the way.

Melesse Vergara, Veronica↗
DOE OSTI2025

HfTa_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-tantalum (Hf-Ta). 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 Ta. 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 sites. 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 3,040 randomized atomic structures over 31 chemical compositions. Further methodological and structural information is contained in the dataset README.txt file.

36 MATERIALS SCIENCE↗
DOE OSTI2023

A step towards the final frontier: Lessons learned from acceptance testing of the first HPE/Cray EX 3000 system at ORNL

Summary In this article, we summarize the deployment of the Air Force Weather (AFW) HPC11 system at Oak Ridge National Laboratory (ORNL) including the process followed to successfully complete acceptance testing of the system. HPC11 is the first HPE/Cray EX 3000 system that has been successfully released to its user community in a federal facility. HPC11 consists of two identical 800‐node supercomputers, Fawbush and Miller, with access to two independent and identical lustre parallel file systems. HPC11 is equipped with Slingshot 10 interconnect technology and relies on the HPE Performance Cluster Manager software for system configuration. ORNL has a clearly defined acceptance testing process used to ensure that every new system deployed can provide the necessary capabilities to support user workloads. We worked closely with HPE and AFW to develop a set of tests that used the United Kingdom's Meteorological Office's Unified Model and 4‐dimensional variational data assimilation. We also included benchmarks and applications from the Oak Ridge Leadership Computing Facility portfolio to fully exercise the HPE/Cray programming environment and evaluate the functionality and performance of the system. Acceptance testing of HPC11 required parallel execution of each element on Fawbush and Miller. In addition, careful coordination was needed to ensure successful acceptance of the newly deployed lustre file systems alongside the compute resources. In this work, we present test results from specific system components and provide an overview of the issues identified, challenges encountered, and the lessons learned along the way.

Melesse Vergara, Verónica G.↗
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↗