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At least 487 records · Page 27
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Colloidal Platinum–Copper Nanocrystal Alloy Catalysts Surpass Platinum in Low-Temperature Propene Combustion

Low-temperature removal of noxious environmental emissions plays a critical role in minimizing the harmful effects of hydrocarbon fuels. Emission-control catalysts typically consist of large quantities of rare, noble metals (e.g., platinum and palladium), which are expensive and environmentally damaging metals to extract. Alloying with cheaper base metals offers the potential to boost catalytic activity while optimizing the use of noble metals. In this work, we show that Pt x Cu 100–x catalysts prepared from colloidal nanocrystals are more active than the corresponding Pt catalysts for complete propene oxidation. By carefully controlling their composition while maintaining nanocrystal size, alloys with dilute Cu concentrations (15–30% atomic fraction) demonstrate promoted activity compared to pure Pt. Complete propene oxidation was observed at temperatures as low as 150 °C in the presence of steam, and five to ten times higher turnover frequencies were found compared to monometallic Pt catalysts. Additionally, through DFT studies and structural and catalytic characterization, the remarkable activity of dilute Pt x Cu 100–x alloys was related to the tuning of the electronic structure of Pt to reach optimal binding energies of C* and O* intermediates. This work provides a general approach toward investigation of structure–property relationships of alloyed catalysts with efficient and optimized use of noble metals.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

A Case Study about Energy and Cost Impacts for Different Community Scenarios Using a Community-Scale Building Energy Modeling Tool

The United States building sector consumed approximately 75% of electricity in 2019. By implementing renewable energy technologies and control strategies into buildings, future buildings will serve as energy generators as well as consumers. To accommodate this transition, communications among buildings and between buildings and the grid could provide more possibilities to optimize the energy performance of buildings. This paper develops a community-scale building energy model tool and conducts a case study adopting behind-the-meter distributed energy resources, sharing energy in different buildings, and using different electricity tariff structures. Three scenarios are studied: (1) electricity only supplied by the grid, (2) photovoltaic (PV) panels installed on and available to some but not all buildings, and (3) a connected community. To consider the impacts of locations and energy tariffs, this paper selects four cities and three electricity tariffs to evaluate the energy and cost performances of these three scenarios. The results show that the PV panels in Scenario 2 reduce 25% to 33% of the community-level electricity consumption and 20% to 30% of the community-level electricity cost compared with Scenario 1 in all studied locations and energy tariffs. By considering power management in the connected community (Scenario 3), the electricity consumption and cost can be further reduced by 6% to 7% and 5% to 11%, respectively, compared with Scenario 2.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2026

Data-Driven Modeling of High-Resolution Residential Load Profiles Using Low-Resolution Smart Meter Measurements

Accurate and high-resolution residential load profiles are essential for power system modeling, demand response planning, and effective grid operation. As the energy sector moves towards a more actively managed distribution system, the ability to understand residential energy consumption at a minute-by-minute scale becomes increasingly critical. High-resolution load profiles provide key insights into demand patterns and user behavior, enabling grid operators to design more effective energy solutions; however, residential load measurements in the field are typically recorded at low resolutions, such as 15-60 minutes, which makes it hard to study the characteristics of different residential customers. This paper addresses these challenges by introducing a data-driven approach to generate realistic, high-resolution residential load profiles based on lowre-solution measurements and weather information. The proposed method retains the key features of the actual residential load measurements while offering appliance-level energy consumption details for each residential building. The results demonstrate the effectiveness of the proposed load profile generator, proving its capability to support utilities in optimizing residential energy management and ensuring a more reliable and resilient grid.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2021

Computational framework for behind-the-meter DER techno-economic modeling and optimization: REopt Lite

The energy system is undergoing a major transformation with the global emphasis on decarbonization. Distributed generation is projected to play a significant role in the new energy system, and energy models are informing how distributed generation can be integrated reliably and economically. In this work, we present an end-to-end computational framework for distributed energy resource (DER) modeling, REopt Lite™, which captures the interface of technology, economics, and policy in the energy modeling process. We describe the problem space, the building blocks of the model, the scaling capabilities of the design, the optimization formulation, and the extensibility of the model. We present a framework for accelerating the techno-economic analysis of behind-the-meter distributed energy resources to enable rapid planning and decision-making, thereby enabling greater renewable energy deployment. This computation framework is open-sourced to facilitate transparency, flexibility, and wider collaboration opportunities within the worldwide energy modeling community.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2024

Development of typical solar years and typical wind years for efficient assessment of renewable energy systems across the U.S.

Weather data plays a critical role in renewable energy analysis. Compared to using multiple Actual Meteorological Years, simulations using a single typical year require significantly fewer computational resources. Previous efforts to create typical weather datasets for renewable energy analysis either lack justified or optimized strategies for selecting and weighting different weather parameters or are limited to a few specific locations. Here, in this study, we developed a dataset comprising Typical Solar Years (TSYs) and Typical Wind Years (TWYs) for over 2000 locations across the U.S., based on data from NASA's POWER project. The strategies for creating TSYs and TWYs were optimized based on the simulated outputs of various PV systems and wind turbines in 16 representative cities. This dataset provides an efficient means for the rapid evaluation and optimization of renewable energy systems throughout the entire U.S. Additionally, the optimal strategies identified in this study can be directly applied to create near-optimal TSYs and TWYs for most locations worldwide. However, readers can also employ the optimization approach presented in this work to develop optimal strategies tailored for particular regions.

NASA POWER↗
DOE OSTI2024

Powering Data Centers with Clean Energy: A Techno-Economic Case Study of Nuclear and Renewable Energy Dependability

Rising data demands from artificial intelligence (AI) and large language models (LLMs) generating images, videos, and text have prompted increased need for larger and more robust data centers in the United States. Major companies interested in these larger data centers face the choice of linking them to existing regional grids, building stand-alone power supplies onsite, or a combination of both. The request, review, and approval process for new transmission lines to grids in the United States, however, has grown in recent years to times spans rivaling those of new construction for nuclear power plants. Building an islanded power supply for each data center is therefore becoming a prominent option. In this case study, several technologies are modeled in techno-economic simulations for long-term system costs subject to fixed electricity demand from a singular data center. A 250 MWe data center is assumed with additional 50 MWe for resiliency. Techno-economic simulations are conducted using the Holistic Energy Resource Optimization Network (HERON) software, which is a part of the Framework for Optimization of Resources and Economics (FORCE) tool suite. Technologies considered include solar, wind, lithium-ion batteries, and several types of nuclear reactors: large-scale reactors, small modular reactors, and microreactors. A low- and high-cost estimate for each technology is assumed to develop a range of expected economic performance. Low-cost estimates included several clean energy production tax credits. Different combinations of renewable energy generators with nuclear reactors are considered, ranging from a fully renewable-powered data center to a fully nuclear-powered data center. Historic time series of wind and solar availability from the Texas grid are used to train a reduced order model; this model then generates unique time series with similar characteristics of the training dataset. Multiple scenarios of weather and subsequent operations are simulated for each renewable-nuclear combination to determine total costs throughout the project lifetime. Fully renewable-powered configurations required large amounts of installed capacity (GW scale) in the simulations to meet the fixed demand of the data center. This is due to some scenarios in the historical dataset which captured low-wind and low-solar days, requiring over-building of these technologies as well as batteries to compensate for the low amounts of electricity generation. Fully nuclear-powered configurations outperformed the fully renewable and mixed renewable-nuclear configurations in terms of cost, with ranges between $1B and $10B in 2023 USDs compared to $40B+ for fully renewable configurations. Of the nuclear technologies, small modular reactors performed better economically than large-scale nuclear models due to lower projected capital costs, and both performed better than the microreactor models. These results demonstrate the applicability of firm, dispatchable electricity resources from baseload generators like nuclear power plants for operating facilities that run at constant power without daily variability.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2021

Energy Arbitrage: Comparison of Options for use with LWR Nuclear Power Plants

Arbitrage is the opportunistic buying and selling of a commodity during local pricing valleys and peaks respectively to maximize economic value. This report evaluates options for energy arbitrage integrated with existing light water reactor (LWR) nuclear power plants (NPPs) where nuclear energy could be stored in a variety of forms and later recovered to generate electrical power during periods when grid electricity demand and pricing are high. The forms of energy storage examined in this report include the potential value of batteries, hydrogen, and thermal energy storage for coupling with nuclear power. Various large demand response options are also analyzed, including the production of liquid nitrogen via air separation and liquefaction, liquefaction of hydrogen, compressed hydrogen, and the cryogenic capture of CO2. Demand response refers to dispatchable loads that can cycle up or down depending on-grid electricity demand to aid in balancing the grid. Large demand response options could dispatch to aid nuclear power stations in avoiding power turndowns by providing an alternate disposition for electrical energy by producing marketable products (e.g., liquid nitrogen, hydrogen, or captured CO2). Static conditions were chosen and analyzed in this report for each option. Dynamic operation or optimization of energy arbitrage or demand response are out of scope for this report. The analysis is based on storage systems with discharge capacities of 500 MW for which various durations of storage and costs of charging (electricity cost) are examined. While the value of thermal energy to an industrial user for flexible plant operations has been previously proven as a business case, this report evaluates costs of hydrogen energy storage and leading thermal energy storage options, and large demand response loads that could be integrated with LWRs in comparison to utility-scale battery storage for use of off-peak nuclear energy. Compilation of this information will be used by the Idaho National Laboratory (INL) RAVEN/HERON systems integration and economics tool to evaluate thermal energy dispatch to industrial users. Relative ranking of energy storage options was done using a levelized cost of storage (LCOS) metric which calculates a rough breakeven cost for the system, taking into account the capital and operating costs as well as the revenue from arbitrage. Table ES1 below shows the LCOS for each of the energy storage options considered. First, in the table, lithium iron (Fe) phosphate batteries are listed as the base case for comparison against the other options. Next is hydrogen storage where most of the hydrogen analyses assumed the hydrogen to be produced using solid oxide electrolytic cell (SOEC) high temperature steam electrolysis (HTSE). The others used existing models of polymer electrolyte membrane (PEM) low temperature electrolysis to produce hydrogen. HTSE performance parameters and costs were taken from existing INL models. Various means were assumed to convert the hydrogen to electricity, including PEM fuel cells (FCs) and a gas turbine mixed in a 30 vol% mixture with natural gas. Physical storage (pressure vessels) and geological storage (natural underground features) were used to store the hydrogen as noted. Geological storage is more economical, but the locations are limited because of the requirement for pre-existing geological formations that will support storage. Thermal energy storage (TES) options were also analyzed including electro-thermal energy storage (ETES) and four different liquid sensible heat TES storage media as noted (Hitec, Hitec XL, Therminol-66, and Dowtherm A). The ETES process considered was modified using existing public documentation on an Echogen process and uses a separate supercritical CO2 charge and discharge cycle with sand as the heat storage media.

25 ENERGY STORAGE↗
DOE OSTI2022

E-Beam Irradiation Beamline at Jefferson Lab for Wastewater Treatment

Electron beam (e-beam) irradiation is an advanced method for removing the emerging organic contaminants in wastewater, such as 1,4-dioxane, and per- and polyfluoroalkyl sub?stances (PFAS), which have the potential to be regulated in the near future but are difficult to degrade by conventional treatment methods. This dissertation was based on a collabo?rating study between Jefferson Lab (Jlab) and Hampton Roads Sanitation District (HRSD) to evaluate the impacts of e-beam irradiation on the degradation of 1,4-dioxane and PFAS. It presents the detailed design of an e-beam irradiation beamline, the beamline simulation using general particle tracer (GPT), the installation, and the successful commissioning. The beamline is an extended section to the Upgraded Injector Test Facility (UITF) at Jlab, which is a continuous wave (CW), superconducting radio frequency (SRF) linear accelerator with an energy up to 10 MeV. To let the sample volume receive a significant and uniform dose distribution, the sample target was designed by investigating the dose distribution simulated with a Monte-Carlo code, FLUKA. The optimized beam energy was 8 MeV and the beam current for irradiation was ? 100 nA. With the use of a solenoid and a raster, the electron beam was expanded to the optimized size, 1? ? 15 mm, at the sample target. This dis?sertation also presents the irradiation experiments for 64 1,4-dioxane samples and 48 PFAS samples in different water matrices, including real wastewater, which were prepared and an?alyzed by HRSD. The absorbed doses of samples were obtained by designing a new method that combines the FLUKA simulation and dose mapping experiments. The irradiation re?sults showed that around 95% of 1,4-dioxane was removed at a low dose of ? 2 kGy, and PFAS was possibly removed at a lower dose compared to similar research. This work is a first implementation of SRF technology for wastewater irradiation. It pro?vides a valuable new research platform for wastewater remediation. This will be in support of future industrial applications of advanced SRF technologies and better understanding of the effect of e-beam irradiation on wastewater or water treatment.

Li, Xi↗
DOE OSTI2025

Probabilistic Deliverability Assessment of Distributed Energy Resources via Scenario-Based AC Optimal Power Flow

As electric grids decarbonize and distributed energy resources (DERs) become increasingly prevalent, interconnection assessments must evolve to reflect operational variability and control flexibility. This paper highlights key modeling limitations observed in practice and reviews approaches for modeling uncertainty. It then introduces a Probabilistic Deliverability Assessment (PDA) framework designed to complement and extend existing procedures. The framework integrates scenario-based AC optimal power flow (AC OPF), corrective dispatch, and optional multi-temporal constraints. Together, these form a structured methodology for quantifying DER utilization, deliverability, and reliability under uncertainty in load, generation, and topology. Outputs include interpretable metrics with confidence intervals that inform siting decisions and evaluate compliance with reliability thresholds across sampled operating conditions. A case study on Puerto Rico’s publicly available bulk power system model demonstrates the framework’s application using minimal input data, consistent with current interconnection practice. Across staged fossil generation retirements, the PDA identifies high-value DER sites and regions requiring additional reactive power support. Results are presented through mean dispatch signals, reliability metrics, and geospatial visualizations, demonstrating how the framework provides transparent, data-driven siting recommendations. The framework’s modular design supports incremental adoption within existing workflows, encouraging broader use of AC OPF in interconnection and planning contexts.

14 SOLAR ENERGY↗
DOE OSTI2024

Advancing Building Energy Modeling with Large Language Models: Exploration and Case Studies

The rapid progression in artificial intelligence has facilitated the emergence of large language models like ChatGPT, offering potential applications extending into specialized engineering modeling, especially physics-based building energy modeling. This paper investigates the innovative integration of large language models with building energy modeling software, focusing specifically on the fusion of ChatGPT with EnergyPlus. A literature review is first conducted to reveal a growing trend of incorporating large language models in engineering modeling, albeit limited research on their application in building energy modeling. We underscore the potential of large language models in addressing building energy modeling challenges and outline potential applications including simulation input generation, simulation output analysis and visualization, conducting error analysis, co-simulation, simulation knowledge extraction and training, and simulation optimization. Three case studies reveal the transformative potential of large language models in automating and optimizing building energy modeling tasks, underscoring the pivotal role of artificial intelligence in advancing sustainable building practices and energy efficiency. The case studies demonstrate that selecting the right large language model techniques is essential to enhance performance and reduce engineering efforts. The findings advocate a multidisciplinary approach in future artificial intelligence research, with implications extending beyond building energy modeling to other specialized engineering modeling.

building energy modeling↗
DOE OSTI2022

Optimization control technology for building energy conservation

A simulation processor generates and stores a simulation model based on conditions associated with a physical structure, such as a building. A neural network processor implements a neural network, having an input layer coupled to receive sensor data from the structure and having an output layer coupled to supply control signals to the at least one electrically operable environmental control device. The neural network is trained using the simulation model. A particle swarm optimization processor programmed to receive the simulation results and perform particle swarm optimization, ascertains optimal parameters for controlling the at least one electrically operable environmental control device and supplies these optimal parameters to the neural network processor. The neural network processor uses the optimal parameters supplied by the particle swarm optimization processor to further train the neural network.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2023

NbTa_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-tantalum (Nb-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 \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. For Ta, p semi-core states as valence were chosen. 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 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 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: 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. Subdirectories with name case-N, where N ranges between 1 and 10 (extremes included) contain all the files listed above except 'vaspout.h5'. Subdirectories with name case-N, where N ranges between 41 and 60 (extremes included), contain a duplicate copy of the files listed above except for KPOINTS. The names of the duplicate files end with -bis, and correspond to a second VASP calculation that has converged to a different optimized geometry. 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. and Hafner, J. Ab initio molecular dynamics for liquid metals. Phys. review B 47, 558 (1993). (2) Kresse, G. and 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. and 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. and 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. and Joubert, D. From ultrasoft pseudopotentials to the projector augmented-wave method. Phys. review b 59, 1758 (1999)

36 MATERIALS SCIENCE↗
DOE OSTI2023

TaV_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-vanadium (Tanu-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 element V. For Ta, p semi-core states as valence were chosen. 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. Subdirectories with name case-N, where N ranges between 1 and 10 (extremes included) contain all the files listed above except 'vaspout.h5'. Subdirectories with name case-N, where N ranges between 41 and 60 (extremes included), contain a duplicate copy of the files listed above except for KPOINTS. The names of the duplicate files end with -bis, and correspond to a second VASP calculation that has converged to a different optimized geometry. 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. and Hafner, J. Ab initio molecular dynamics for liquid metals. Phys. review B 47, 558 (1993). (2) Kresse, G. and 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. and Furthmuller, 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. and Furthmuller, 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. and Joubert, D. From ultrasoft pseudopotentials to the projector augmented-wave method. Phys. review b 59, 1758 (1999)

36 MATERIALS SCIENCE↗
DOE OSTI2023

NbV_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-vanadium (Nb-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 \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 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 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. Subdirectories with name case-N, where N ranges between 1 and 10 (extremes included) contain all the files listed above except 'vaspout.h5'. Subdirectories with name case-N, where N ranges between 41 and 60 (extremes included), contain a duplicate copy of the files listed above except for KPOINTS. The names of the duplicate files end with -bis, and correspond to a second VASP calculation that has converged to a different optimized geometry. 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. and Hafner, J. Ab initio molecular dynamics for liquid metals. Phys. review B 47, 558 (1993). (2) Kresse, G. and 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. and 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. and 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. and Joubert, D. From ultrasoft pseudopotentials to the projector augmented-wave method. Phys. review b 59, 1758 (1999)

36 MATERIALS SCIENCE↗
DOE OSTI2022

A process optimization framework for laser direct energy deposition: Densification, microstructure, and mechanical properties of an Fe-Cr alloy

Laser Direct Energy Deposition (DED) is a metal additive manufacturing technique with the ability to fabricate large and complex parts through deposition of metal powders. However, achieving high-density parts and targeted build heights using DED can be challenging due to the large number of highly sensitive process variables. This work proposes a robust fabrication parameter optimization framework to generate process maps for primary parameters in DED, including laser power, scan speed, mass flow rate, hatch spacing, and layer height. Simple single-track experiments were utilized to map out the parameter space, and a combination of geometric criteria for hatch spacing and layer height were proposed to determine parameter sets that achieve both targeted build heights and mitigate porosity formation. Using this framework, specimens with >99 % density and consistent mechanical properties were successfully fabricated over a wide range of process parameters for an Fe-9wt.%Cr (Fe9Cr) alloy, a surrogate for radiation damage-resistant reduced activation ferritic/martensitic (RAFM) steels. Processing these materials using DED is of particular interest in the development of plasma facing components for nuclear fusion applications. The microstructure and mechanical properties of as-printed Fe9Cr were characterized using optical and electron microscopy, X-ray diffraction, and uniaxial tensile tests. As-printed Fe9Cr displayed ~25 % elongation and ultimate tensile strengths of up to 475 MPa which is comparable to similar wrought alloys. Finally, the proposed framework will allow for accelerated DED parameter optimization for novel alloy systems, as well as open the possibility for local microstructure control while simultaneously mitigating defect formation.

42 ENGINEERING↗
DOE OSTI2022

Dynamic land use implications of rapidly expanding and evolving wind power deployment

Abstract The expansion of wind power poses distinct and varied geographic challenges to a sustainable energy transition. However, current knowledge of its land use impacts and synergies is limited by reliance on static characterizations that overlook the role of turbine technology and plant design in mediating interactions with the environment. Here, we investigate how wind technology development and innovation have shaped landscape interactions with social and ecological systems within the United States and contribute to evolving land area requirements. This work assesses trends in key land use facets of wind power using a holistic set of metrics to establish an evidence base that researchers, technology designers, land use managers, and policymakers can use in envisioning how future wind-intensive energy systems may be jointly optimized for clean energy, social, and environmental objectives. Since 2000, we find dynamic land occupancy patterns and regional trends that are driven by advancing technology and geographic factors. Though most historical U.S. wind deployment has been confined to the temperate grassland biome in the nation’s interior, regional expansion has implicated diverse land use and cover types. A large percentage of the typical wind plant footprint (∼96% to > 99%) is not directly impacted by permanent physical infrastructure, allowing for multiple uses in the spaces between turbines. Surprisingly, turbines are commonly close to built structures. Moreover, rangeland and cropland have supported 93.4% of deployment, highlighting potential synergies with agricultural lands. Despite broadly decreasing capacity densities, offsetting technology improvements have stabilized power densities. Land use intensity, defined as the ratio of direct land usage to lifetime power generation of wind facilities, has also trended downwards. Although continued deployment on disturbed lands, and in close proximity to existing wind facilities and other infrastructure, could minimize the extent of impacts, ambitious decarbonization trajectories may predispose particular biomes to cumulative effects and risks from regional wind power saturation. Increased land-use and sustainability feedback in technology and plant design will be critical to sustainable management of wind power.

17 WIND ENERGY↗
DOE OSTI2025

Ocean Wave Energy Harvester with Oak Ridge Converter

Oceans can provide great potential for the American energy dominance. There is significant potential to utilize marine energy resources. In the United States, the total amount of marine energy available is equivalent to about 57% of the country's total power generation in 2019. Even if a fraction of this technical potential is harnessed, marine energy technologies could play a crucial role in fulfilling the nation's energy requirements. Marine energy resources are spread out geographically, and because more than 50% of the United States' population resides within 50 miles of the coastline, they are well-positioned to power local communities. These resources are also very dependable, making them a viable option for contributing to a consistent, trustworthy energy grid. Due to their predictable daily and seasonal patterns, marine energy resources can be integrated into our energy generation portfolio. On the other hand, ocean environment presents many challenges for cost-effective renewable energy conversion, including optimal control of ocean wave energy. This report presents a novel cost-effective energy conversion technique for ocean wave energy harvesters. The proposed system is simulated by using the Oak Ridge Converter to directly interface ocean wave energy source with the utility grid. The system description and simulation results are presented in detail. The results show that the proposed system is a cost effective and promising technology to reduce the infrastructure cost for ocean wave energy harvesters.

Sutton, Elizabeth [ORNL] (ORCID:0009000078885935)↗
DOE OSTI2022

Atomically Precise Manufacturing for 2D-Designed Materials

The primary purpose of this program was to develop atomically precise fabrication techniques for semiconductor systems that places dopant atoms in a single buried (100) atomic plane in silicon with near atomic precision to create unprecedented structures that can be used for a wide variety of quantum experiments, devices, and potentially designer quantum materials. The potential impacts on reducing industrial energy use are many: 1) optimized and more energy efficient industrial processes via more efficient computational approaches, 2) dramatically improved materials for industrial use including higher critical-temperature superconductors eliminating losses in electrical transmission, 3) the better understanding of quantum chemistry via Analog Quantum Simulation(AQS) in the near term and universal quantum computing in the longer term that will lead to new industrial processes with smaller or zero production of greenhouse gases.

36 MATERIALS SCIENCE↗