Results for “detailed” — Page 16

DOE OSTI2022

Ferrimagnetic spin waves in honeycomb and triangular layers of Mn{sub 3}Si{sub 2}Te{sub 6}.

A detailed analysis of the ferrimagnetic ground state of Mn 3 Si 2 Te 6 has been performed using inelastic neutron scattering. Although the proposed valence of the nominal Mn 2+ ions would have quenched orbital angular momentum, a significant exchange anisotropy exists in Mn 3 Si 2 Te 6 . This apparent exchange anisotropy is a manifestation of a weak spin-orbit coupling in the layered material. We employ a detailed simulation of the spin-wave spectrum coupling traditional refinement of dispersion parameters to image analysis techniques, while including Monte Carlo simulations of the instrumental resolution to accurately identify the exchange couplings to the third nearest neighbor. An independent validation of our results is made by comparing our final Hamiltonian to heat capacity measurements.

Sala, G.↗

DOE OSTI2025

A Hybrid Dynamic/Steady-State Tool With Protection Simulation for Cascading-Outage Analysis of Extreme Events in Power Systems

The bulk electric power grid is subject to vulnerabilities from component outages, which in certain combinations (extreme events) might lead to cascading outages. Some of these outages can be severe enough to trigger brownouts and blackouts. Much is known about mitigating the first few failures near the beginning of a cascade, but there are few established methods and tools for directly analyzing the risks of cascading component outages over a longer time scale. Current power system tools have limited ability to perform detailed and accurate cascading-outage analysis, which could be computationally intensive. The Dynamic Contingency Analysis Tool (DCAT) enables power system planning engineers to more realistically assess the consequences of extreme contingencies and potential cascading events across their systems and interconnections. DCAT has several unique features: (i) detailed hybrid dynamic and steady-state analysis of power systems to mimic real-world cascading outages, (ii) detailed modeling of protection systems embedded in the dynamic simulation, (iii) simulation of corrective action after transients, (iv) simulation of islanding , and (v) high-performance computing capability to simulate a large number of contingencies in a reasonable time. DCAT outputs will help find technically sound solutions to reduce the risk of cascading outages. This paper provides details of DCAT methodology and shows its capabilities with extreme events on real-world cases.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2020

Grid Application and Controls Development for Medium-Voltage SiC-Based Grid Interconnects

This paper studies, the grid-interconnection requirements of directly connected medium-voltage (MV) Silicon Carbide-based (SiC-based) converters and details the necessary control implementations. These power electronic converters follow the interconnection standard IEEE 1547-2018, but can also have additional controls supported by the microgrid standards in IEEE 2030.7, which is demonstrated in this work. Additionally, this paper defines the grid applications realized by these directly connected medium-voltage power electronic converters at the distribution scale and demonstrates results. The controls for the studied grid applications are then developed and implemented on the controller. The paper also includes details of the control algorithm development and validations of the control algorithm through hardware-in-the-loop results.

28 EE - Advanced Manufacturing Office (EE-5A)↗

DOE OSTI2023

An Integrated Traction Drive with a High Speed Surface Permanent Magnet External Rotor Motor for Electric Vehicles

This work presents the detailed design of an outer rotor motor and integrated drive for passenger electric vehicles. The motor uses non-heavy rare earth permanent magnets and operates at a top speed of 20,000rpm. In-slot ceramic heat exchangers are utilized for the cooling of the windings. The external rotor configuration of the motor leaves a significant amount of space in the stator bore, which is leveraged for the integration of the power electronics. A high speed external rotor motor creates a number of mechanical, thermal and assembly challenges and this work presents detailed thermal, mechanical and rotordynamics analysis.

ADVANCED PROPULSION SYSTEMS↗

DOE OSTI2021

Describing the Mechanism of Instability Suppression Using a Central Pilot Flame With Coupled Experiments and Simulations

Pilot flames are commonly used to extend combustor operability limits and suppress combustion oscillations in low-emissions gas turbines. Combustion oscillations, a coupling between heat release rate oscillations and combustor acoustics, can arise at the operability limits of low-emissions combustors where the flame is more susceptible to perturbations. While the use of pilot flames is common in land-based gas turbine combustors, the mechanism by which they suppress instability is still unclear. In this study, we consider the impact of a central jet pilot on the stability of a swirl-stabilized flame in a variable-length, single-nozzle combustor. Previously, the pilot flame was found to suppress the instability for a range of equivalence ratios and combustor lengths. We hypothesize that combustion oscillation suppression by the pilot occurs because the pilot provides hot gases to the vortex breakdown region of the flow that recirculate and improve the static, and hence dynamic, stability of the main flame. This hypothesis is based on a series of experimental results that show that pilot efficacy is a strong function of pilot equivalence ratio but not pilot flow rate, which would indicate that the temperature of the pilot products as well as the combustion intensity of the pilot flame play more of a role in oscillation stabilization than the length of the pilot flame relative to the main flame. Further, the pilot-flame efficacy increases with pilot-flame equivalence ratio until it matches the main-flame equivalence ratio; at pilot equivalence ratios greater than the main equivalence ratio, the pilot-flame efficacy does not change significantly with pilot equivalence ratio. To understand these results, we use large-eddy simulation (LES) to provide a detailed analysis of the flow in the region of the pilot flame and the transport of radical species in the region between the main flame and pilot flame. Furthermore, the simulation, using a flamelet/progress variable-based chemistry tabulation approach and standard eddy viscosity/diffusivity turbulence closure models, provides detailed information that is inaccessible through experimental measurements.

42 ENGINEERING↗

DOE OSTI2026

Cyote-attack Chain Estimator

Attack Chain Estimator (ACE) Application Overview The Attack Chain Estimator (ACE) Application is a sophisticated tool designed for the ingestion, classification, sequencing, and enrichment of cybersecurity threat reports. This application leverages advanced machine learning models and extensive historical data to provide comprehensive insights into cyber threats, specifically targeting Industrial Control Systems (ICS). Purpose The primary functions of the ACE Application include: Ingestion of Cybersecurity Threat Reporting: Capable of ingesting text-based threat reports in markdown or text file format. Supports ingestion of structured data from other sources in STIX/JSON format. Classification of Report’s Text-Based Events: Utilizes a DeBERTa classifier, specifically trained on cybersecurity data, to map the events to MITRE ATT&CK for ICS Tactics and Techniques. Classification is performed using multiple Jupyter notebooks and machine learning workflows hosted as FastAPI microservices: regex_data deberta_base_35_train_hft_classifier_mlflow.ipynb hft_regex_classifier_mlflow.ipynb param_train_hft_classifier_mlflow.ipynb regex_tactic_tech.ipynb Ordering of Tactics, Techniques, and Observable Events: Sequences the identified tactics, techniques, and events to form a coherent attack chain. Enrichment with Historical Attack Chain Details: Enhances the attack chain with details from historical attacks using a Markov model developed from CyOTE Precursor Analysis Report data. The Markov model is available as a FastAPI endpoint for seamless integration. Enrichment with Adversary Emulation Capabilities Data: Integrates adversary emulation capabilities data using MITRE Caldera for OT adversary abilities UUIDs. Export of Output Files: Provides options to export the enriched attack chain in JSON or CSV formats. Routing of Output to Other Applications: Facilitates routing of output to various platforms and applications, including: Threat Intelligence Platforms COREII Scout for Threat Intelligence Analysis COREII Modeling and Simulation for Adversary Emulation Technical Description The ACE Application is an advanced cybersecurity tool designed to provide detailed threat analysis and sequence generation. It is built on a robust architecture that integrates natural language processing, machine learning, and historical data modeling. Key Components: Data Ingestion Module: Handles the input of threat reports and data from various formats, ensuring flexibility in data sources. Classification Engine: Employs DeBERTa-based classifiers hosted as FastAPI microservices to analyze and classify threat report events in accordance with the MITRE ATT&CK framework for ICS. Sequence Generator: Orders the classified events into a logical attack chain, providing clear insight into the sequence of tactics and techniques used in the threat. Enrichment Engine: Integrates historical data and adversary emulation capabilities to enhance the attack chain with valuable context and additional details. The historical data enrichment is powered by a Markov model, which is available as a FastAPI endpoint. Export and Routing Module: Facilitates the export of the enriched attack chain in multiple formats and routes the output to designated applications for further analysis or emulation.

Paul, Tony [Idaho National Laboratory (INL), Idaho↗

DOE OSTI2022

Infusible thermoplastic resin based sandwich structures for wind blade applications and the influence of scrim on facesheet to core interface debonding

Infusible thermoplastic Elium® family of resins from Arkema have garnered much attention in recent years as a possible replacement for thermoset resins in laminate and sandwich composite manufacturing for wind blade applications due to its ease of recyclability and the ability to utilize existing manufacturing processes without imposing complicated variations. However, physical and mechanical properties of the proposed Elium® based thermoplastic composites must be comparable to existing epoxy (thermoset) based composites using manufacturing processes relevant for large wind turbine blades. A 13-meter-long demonstration blade was manufactured for that purpose and sandwich samples were obtained from that project for a detailed study. This paper details three-point flexural properties of unidirectional E-glass fiber reinforced acrylic and epoxy based sandwich panels with identical balsa wood core materials. In addition, to evaluate the relative merit considering debond failure mode, the interfacial critical strain energy release rate, predominantly in mode-1, was compared via single cantilever beam testing. In sandwich composites constructed with balsa wood core material, resin uptake by the balsa core is traditionally impeded via the insertion of a scrim material at the facesheet to core interface. Results revealed that inclusion of scrim mesh layer at the facesheet to core interface reduced flexural properties and strain energy release rates in panels infused with acrylic resin but did not significantly reduce these properties in epoxy infused facesheets.

Engineering↗

DOE OSTI2021

CFD modeling of pre-spark heat release in a boosted direct-injection spark-ignition engine

Accurate predictions of low-temperature heat release (LTHR) are critical for modeling auto-ignition processes in internal combustion engines. While LTHR is typically obscured by deflagration, extremely late ignition phasing can lead to LTHR prior to the spark, a behavior known as pre-spark heat release (PSHR). In this research, PSHR in a boosted direct-injection spark-ignition engine was studied using 3-D computational fluid dynamics (CFD) and detailed chemical kinetics. The turbulent combustion was modeled via a hybrid approach that incorporates the G-equation model for tracking the turbulent flame front, and the well-stirred reactor model with detailed chemistry for assessing the low-temperature reactions in unburnt gas. Simulations were conducted using Co-Optima alkylate and E30 fuels at operating conditions characterized by different PSHR intensities. The predicted in-cylinder pressure and heat release rate were found to agree well with experiments. It was found the estimate of previous-cycle trapped residuals is of utmost importance for capturing PSHR correctly. A simulation best practice was developed which keeps the detailed chemistry solver active throughout the entire simulation, allowing to track the evolution of intermediate species from one cycle to the next. Following the validation, the dynamics of PSHR were analyzed in detail employing the pressure-temperature (P-T) trajectory framework. It was shown that PSHR correlated with the first-stage ignition delay of the fuel, hence showing close relation to the in-cylinder P-T trajectory and the chemical kinetics. Besides, it was indicated that LTHR is a self-limiting process that has the effect of attenuating the thermal stratification in the combustion chamber. Furthermore, it was observed the occurrence of PSHR caused the P-T trajectory of end-gas to overlap with the negative temperature coefficient region of the fuel’s ignition-delay maps. This effect was more significant in the fuel-rich regions where engine knock tendency would be generally higher, with potential implications on knock control and mitigation.

42 ENGINEERING↗

DOE OSTI2024

NbZr_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-zirconium (Nb-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 \cite{PAW}. 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 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. The calculations have been collected on NERSC-Perlmutter and OLCF-Summit 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. Cases 1-10 have been run without generating the file 'vaspout.h5'. Every chemical composition sampled across the composition range in the dataset has its own directory. The convention used to name the directories for binary alloys is AXBY, where A and B refer to the constituents, whereas X and Y 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: FILES contained in each subdirectory with name "case-N" where N ranges between 11 and 100, extremes included: 1. INCAR: input file that contains various parameters and settings for controlling the behavior of the electronic structure calculations 2. KPOINTS: input file that specifies the Bloch vectors (k points) used to sample the Brillouin zone 3. 0.POSCAR: input file that defines the atomic structure of a system 4. 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 5. 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 6. 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 7. 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 8. 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 9. OUTCAR: 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 10. 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 11. 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 12. vasprun.xml: contains similar information to OUTCAR, but in an xml format. 13. CHGCAR: contains the charge density data of a system. This data is crucial for analyzing electronic structures, calculating electrostatic potential, and studying the distribution of charge in a crystal or molecular system FILES contained in each subdirectory with name "case-N" where N ranges between 1 and 10, extremes included: 1. INCAR: input file that contains various parameters and settings for controlling the behavior of the electronic structure calculations 2. KPOINTS: input file that specifies the Bloch vectors (k points) used to sample the Brillouin zone 3. {ID}.POSCAR: input file that defines the atomic structure of a system at the beginning of ID execution of geometry optimization with PREC=LOW 4. {ID}.CONTCAR: output file that provides the atomic positions and cell parameters at the end of ID execution of geometry optimization with PREC=LOW in the INCAR file 5. {ID}.OUTCAR: output file that contains detailed information about the progress of a calculation after the ID execution of geometry optimization that has been run with the precision variable set to PREC=Low in the INCAR file 6. rlx1.{ID}.out: file with diagnostic information about the execution of the ID execution of the geometry optimization with precision variable set to PREC=Low in the INCAR file 7. N{ID}.POSCAR: input file that defines the atomic structure of a system after the geometry optimization run at low precision. This represents the input for the ID execution of the second geometry optimization run with the precision variable set to PREC=Normal in the INCAR file 8. N{ID}.CONTCAR: output file that provides the atomic positions and cell parameters after the ID execution of the geometry optimization run with the precision variable set to PREC=Normal in the INCAR file 9. N{ID}.OUTCAR: output file that contains detailed information about the progress of a calculation after the ID execution of the geometry optimization run with the precision variable set to PREC=Normal in the INCAR file 10. rlx2.{ID}.out: file with diagnostic information about the ID execution of geometry optimization with precision variable set to PREC=Normal in the INCAR file 11. 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 12. vasprun.xml: contains similar information to OUTCAR, but in an xml format. 13. CHGCAR: contains the charge density data of a system. This data is crucial for analyzing electronic structures, calculating electrostatic potential, and studying the distribution of charge in a crystal or molecular system 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. REFERENCES (1) Kresse, G. & Hafner, J. Ab initio molecular dynamics for liquid metals. Phys. review B 47, 558 (1993). (2) Kresse, G. & Hafner, J. Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium. Phys. Rev. B 49, 14251 (1994) (3) Kresse, G. & Furthmüller, J. Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set. Comput. materials science 6, 15–50 (1996) (4) Kresse, G. & Furthmüller, J. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. Phys. review B 54, 11169 (1996) (5) Kresse, G. & Joubert, D. From ultrasoft pseudopotentials to the projector augmented-wave method. Phys. review b 59, 1758 (1999)

36 MATERIALS SCIENCE↗

DOE OSTI2024

TaZr_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 tantalum-zirconium (Ta-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 \cite{PAW}. 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 Ta 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. The calculations have been collected on NERSC-Perlmutter and OLCF-Summit 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. Cases 1-10 have been run without generating the file 'vaspout.h5'. Every chemical composition sampled across the composition range in the dataset has its own directory. The convention used to name the directories for binary alloys is AXBY, where A and B refer to the constituents, whereas X and Y 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: FILES contained in each subdirectory with name "case-N" where N ranges between 11 and 80, extremes included: 1. INCAR: input file that contains various parameters and settings for controlling the behavior of the electronic structure calculations 2. KPOINTS: input file that specifies the Bloch vectors (k points) used to sample the Brillouin zone 3. 0.POSCAR: input file that defines the atomic structure of a system 4. 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 5. 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 6. 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 7. 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 8. 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 9. OUTCAR: 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 10. 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 11. 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 12. vasprun.xml: contains similar information to OUTCAR, but in an xml format. 13. CHGCAR: contains the charge density data of a system. This data is crucial for analyzing electronic structures, calculating electrostatic potential, and studying the distribution of charge in a crystal or molecular system FILES contained in each subdirectory with name "case-N" where N ranges between 1 and 10 and between 81 and 100, extremes included: 1. INCAR: input file that contains various parameters and settings for controlling the behavior of the electronic structure calculations 2. KPOINTS: input file that specifies the Bloch vectors (k points) used to sample the Brillouin zone 3. {ID}.POSCAR: input file that defines the atomic structure of a system at the beginning of ID execution of geometry optimization with PREC=LOW 4. {ID}.CONTCAR: output file that provides the atomic positions and cell parameters at the end of ID execution of geometry optimization with PREC=LOW in the INCAR file 5. {ID}.OUTCAR: output file that contains detailed information about the progress of a calculation after the ID execution of geometry optimization that has been run with the precision variable set to PREC=Low in the INCAR file 6. rlx1.{ID}.out: file with diagnostic information about the execution of the ID execution of the geometry optimization with precision variable set to PREC=Low in the INCAR file 7. N{ID}.POSCAR: input file that defines the atomic structure of a system after the geometry optimization run at low precision. This represents the input for the ID execution of the second geometry optimization run with the precision variable set to PREC=Normal in the INCAR file 8. N{ID}.CONTCAR: output file that provides the atomic positions and cell parameters after the ID execution of the geometry optimization run with the precision variable set to PREC=Normal in the INCAR file 9. N{ID}.OUTCAR: output file that contains detailed information about the progress of a calculation after the ID execution of the geometry optimization run with the precision variable set to PREC=Normal in the INCAR file 10. rlx2.{ID}.out: file with diagnostic information about the ID execution of geometry optimization with precision variable set to PREC=Normal in the INCAR file 11. 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 12. vasprun.xml: contains similar information to OUTCAR, but in an xml format. 13. CHGCAR: contains the charge density data of a system. This data is crucial for analyzing electronic structures, calculating electrostatic potential, and studying the distribution of charge in a crystal or molecular system 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. REFERENCES (1) Kresse, G. & Hafner, J. Ab initio molecular dynamics for liquid metals. Phys. review B 47, 558 (1993). (2) Kresse, G. & Hafner, J. Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium. Phys. Rev. B 49, 14251 (1994) (3) Kresse, G. & Furthmüller, J. Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set. Comput. materials science 6, 15–50 (1996) (4) Kresse, G. & Furthmüller, J. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. Phys. review B 54, 11169 (1996) (5) Kresse, G. & Joubert, D. From ultrasoft pseudopotentials to the projector augmented-wave method. Phys. review b 59, 1758 (1999)

36 MATERIALS SCIENCE↗

DOE OSTI2025

2017 National Household Travel Survey - Arizona Add-On

# 2017 National Household Travel Survey – Arizona Add-On The Arizona add-on survey supplements the 2017 National Household Travel Survey (NHTS) with additional household samples and detailed travel behavior for an assigned travel day. ## Data Collection Agency The Federal Highway Administration conducted the NHTS and corresponding add-on surveys. ## Methodology This survey documents the demographic, attitudinal, and travel behavior for all members of 2,987 households, as collected from April 2016 to April 2017. Daily travel details provide insight into work and school commutes, non-emergency medical trips, shopping trips, and even how travel differs in the summer and on weekends as compared to a typical weekday when school is in session. When statistically weighted to adjust for survey biases, the data demographically represents all Americans and is appropriate for analysis at the national and census region levels. ## Survey Records Survey records include a total of 6,081 participants. ## Transportation Data The NHTS Arizona add-on data package contains a demographic and socioeconomic composition of 6,081 people from 2,987 households in Arizona, as well as detailed information on the travel behavior of each household for a designated 24-hour period. The survey logged more than 258,000 vehicle miles of travel by participants during 19,779 trips. For details on available data and variable definitions, see the [data dictionary](https://www.nrel.gov/media/docs/libraries/tsdc/data-elements-2017.xlsx?sfvrsn=ad09b18c_3). Transportation data are available as zipped files. [Download Winzip](http://www.winzip.com/downwz.htm).

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2025

2017 National Household Travel Survey - Arizona Add-On

# 2017 National Household Travel Survey – Arizona Add-On The Arizona add-on survey supplements the 2017 National Household Travel Survey (NHTS) with additional household samples and detailed travel behavior for an assigned travel day. ## Data Collection Agency The Federal Highway Administration conducted the NHTS and corresponding add-on surveys. ## Methodology This survey documents the demographic, attitudinal, and travel behavior for all members of 2,987 households, as collected from April 2016 to April 2017. Daily travel details provide insight into work and school commutes, non-emergency medical trips, shopping trips, and even how travel differs in the summer and on weekends as compared to a typical weekday when school is in session. When statistically weighted to adjust for survey biases, the data demographically represents all Americans and is appropriate for analysis at the national and census region levels. ## Survey Records Survey records include a total of 6,081 participants. ## Transportation Data The NHTS Arizona add-on data package contains a demographic and socioeconomic composition of 6,081 people from 2,987 households in Arizona, as well as detailed information on the travel behavior of each household for a designated 24-hour period. The survey logged more than 258,000 vehicle miles of travel by participants during 19,779 trips. For details on available data and variable definitions, see the [data dictionary](https://www.nrel.gov/media/docs/libraries/tsdc/data-elements-2017.xlsx?sfvrsn=ad09b18c_3). Transportation data are available as zipped files. [Download Winzip](http://www.winzip.com/downwz.htm).

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2025

2017 National Household Travel Survey - Arizona Add-On

# 2017 National Household Travel Survey – Arizona Add-On The Arizona add-on survey supplements the 2017 National Household Travel Survey (NHTS) with additional household samples and detailed travel behavior for an assigned travel day. ## Data Collection Agency The Federal Highway Administration conducted the NHTS and corresponding add-on surveys. ## Methodology This survey documents the demographic, attitudinal, and travel behavior for all members of 2,987 households, as collected from April 2016 to April 2017. Daily travel details provide insight into work and school commutes, non-emergency medical trips, shopping trips, and even how travel differs in the summer and on weekends as compared to a typical weekday when school is in session. When statistically weighted to adjust for survey biases, the data demographically represents all Americans and is appropriate for analysis at the national and census region levels. ## Survey Records Survey records include a total of 6,081 participants. ## Transportation Data The NHTS Arizona add-on data package contains a demographic and socioeconomic composition of 6,081 people from 2,987 households in Arizona, as well as detailed information on the travel behavior of each household for a designated 24-hour period. The survey logged more than 258,000 vehicle miles of travel by participants during 19,779 trips. For details on available data and variable definitions, see the [data dictionary](https://www.nrel.gov/media/docs/libraries/tsdc/data-elements-2017.xlsx?sfvrsn=ad09b18c_3). Transportation data are available as zipped files. [Download Winzip](http://www.winzip.com/downwz.htm).

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2025

2017 National Household Travel Survey - Arizona Add-On

# 2017 National Household Travel Survey – Arizona Add-On The Arizona add-on survey supplements the 2017 National Household Travel Survey (NHTS) with additional household samples and detailed travel behavior for an assigned travel day. ## Data Collection Agency The Federal Highway Administration conducted the NHTS and corresponding add-on surveys. ## Methodology This survey documents the demographic, attitudinal, and travel behavior for all members of 2,987 households, as collected from April 2016 to April 2017. Daily travel details provide insight into work and school commutes, non-emergency medical trips, shopping trips, and even how travel differs in the summer and on weekends as compared to a typical weekday when school is in session. When statistically weighted to adjust for survey biases, the data demographically represents all Americans and is appropriate for analysis at the national and census region levels. ## Survey Records Survey records include a total of 6,081 participants. ## Transportation Data The NHTS Arizona add-on data package contains a demographic and socioeconomic composition of 6,081 people from 2,987 households in Arizona, as well as detailed information on the travel behavior of each household for a designated 24-hour period. The survey logged more than 258,000 vehicle miles of travel by participants during 19,779 trips. For details on available data and variable definitions, see the [data dictionary](https://www.nrel.gov/media/docs/libraries/tsdc/data-elements-2017.xlsx?sfvrsn=ad09b18c_3). Transportation data are available as zipped files. [Download Winzip](http://www.winzip.com/downwz.htm).

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2025

2017 National Household Travel Survey - Arizona Add-On

# 2017 National Household Travel Survey – Arizona Add-On The Arizona add-on survey supplements the 2017 National Household Travel Survey (NHTS) with additional household samples and detailed travel behavior for an assigned travel day. ## Data Collection Agency The Federal Highway Administration conducted the NHTS and corresponding add-on surveys. ## Methodology This survey documents the demographic, attitudinal, and travel behavior for all members of 2,987 households, as collected from April 2016 to April 2017. Daily travel details provide insight into work and school commutes, non-emergency medical trips, shopping trips, and even how travel differs in the summer and on weekends as compared to a typical weekday when school is in session. When statistically weighted to adjust for survey biases, the data demographically represents all Americans and is appropriate for analysis at the national and census region levels. ## Survey Records Survey records include a total of 6,081 participants. ## Transportation Data The NHTS Arizona add-on data package contains a demographic and socioeconomic composition of 6,081 people from 2,987 households in Arizona, as well as detailed information on the travel behavior of each household for a designated 24-hour period. The survey logged more than 258,000 vehicle miles of travel by participants during 19,779 trips. For details on available data and variable definitions, see the [data dictionary](https://www.nrel.gov/media/docs/libraries/tsdc/data-elements-2017.xlsx?sfvrsn=ad09b18c_3). Transportation data are available as zipped files. [Download Winzip](http://www.winzip.com/downwz.htm).

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2025

2017 National Household Travel Survey - Arizona Add-On

# 2017 National Household Travel Survey – Arizona Add-On The Arizona add-on survey supplements the 2017 National Household Travel Survey (NHTS) with additional household samples and detailed travel behavior for an assigned travel day. ## Data Collection Agency The Federal Highway Administration conducted the NHTS and corresponding add-on surveys. ## Methodology This survey documents the demographic, attitudinal, and travel behavior for all members of 2,987 households, as collected from April 2016 to April 2017. Daily travel details provide insight into work and school commutes, non-emergency medical trips, shopping trips, and even how travel differs in the summer and on weekends as compared to a typical weekday when school is in session. When statistically weighted to adjust for survey biases, the data demographically represents all Americans and is appropriate for analysis at the national and census region levels. ## Survey Records Survey records include a total of 6,081 participants. ## Transportation Data The NHTS Arizona add-on data package contains a demographic and socioeconomic composition of 6,081 people from 2,987 households in Arizona, as well as detailed information on the travel behavior of each household for a designated 24-hour period. The survey logged more than 258,000 vehicle miles of travel by participants during 19,779 trips. For details on available data and variable definitions, see the [data dictionary](https://www.nrel.gov/media/docs/libraries/tsdc/data-elements-2017.xlsx?sfvrsn=ad09b18c_3). Transportation data are available as zipped files. [Download Winzip](http://www.winzip.com/downwz.htm).

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2025

2017 National Household Travel Survey - Arizona Add-On

# 2017 National Household Travel Survey – Arizona Add-On The Arizona add-on survey supplements the 2017 National Household Travel Survey (NHTS) with additional household samples and detailed travel behavior for an assigned travel day. ## Data Collection Agency The Federal Highway Administration conducted the NHTS and corresponding add-on surveys. ## Methodology This survey documents the demographic, attitudinal, and travel behavior for all members of 2,987 households, as collected from April 2016 to April 2017. Daily travel details provide insight into work and school commutes, non-emergency medical trips, shopping trips, and even how travel differs in the summer and on weekends as compared to a typical weekday when school is in session. When statistically weighted to adjust for survey biases, the data demographically represents all Americans and is appropriate for analysis at the national and census region levels. ## Survey Records Survey records include a total of 6,081 participants. ## Transportation Data The NHTS Arizona add-on data package contains a demographic and socioeconomic composition of 6,081 people from 2,987 households in Arizona, as well as detailed information on the travel behavior of each household for a designated 24-hour period. The survey logged more than 258,000 vehicle miles of travel by participants during 19,779 trips. For details on available data and variable definitions, see the [data dictionary](https://www.nrel.gov/media/docs/libraries/tsdc/data-elements-2017.xlsx?sfvrsn=ad09b18c_3). Transportation data are available as zipped files. [Download Winzip](http://www.winzip.com/downwz.htm).

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2025

2017 National Household Travel Survey - Arizona Add-On

# 2017 National Household Travel Survey – Arizona Add-On The Arizona add-on survey supplements the 2017 National Household Travel Survey (NHTS) with additional household samples and detailed travel behavior for an assigned travel day. ## Data Collection Agency The Federal Highway Administration conducted the NHTS and corresponding add-on surveys. ## Methodology This survey documents the demographic, attitudinal, and travel behavior for all members of 2,987 households, as collected from April 2016 to April 2017. Daily travel details provide insight into work and school commutes, non-emergency medical trips, shopping trips, and even how travel differs in the summer and on weekends as compared to a typical weekday when school is in session. When statistically weighted to adjust for survey biases, the data demographically represents all Americans and is appropriate for analysis at the national and census region levels. ## Survey Records Survey records include a total of 6,081 participants. ## Transportation Data The NHTS Arizona add-on data package contains a demographic and socioeconomic composition of 6,081 people from 2,987 households in Arizona, as well as detailed information on the travel behavior of each household for a designated 24-hour period. The survey logged more than 258,000 vehicle miles of travel by participants during 19,779 trips. For details on available data and variable definitions, see the [data dictionary](https://www.nrel.gov/media/docs/libraries/tsdc/data-elements-2017.xlsx?sfvrsn=ad09b18c_3). Transportation data are available as zipped files. [Download Winzip](http://www.winzip.com/downwz.htm).

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗