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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 91 records · Page 5
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Assessment of Potential Dose and Environmental Impacts from Proposed Testing at the INL Radiological Response Training Range

This assessment uses screening-level models to calculate potential environmental impacts from proposed tests at the Idaho National Laboratory (INL) Radiological Response Training Range (RRTR) site. Proposed tests could be conducted using 11 different radioactive material types that include K2O, LaBr3, KBr, Cu, Zr, F, Ga, Ga2O3, NaNO2, Ga-68, and Tc-99m. The tests could potentially release radioactive material to the atmosphere and radionuclides and other contaminants to the soil, which could leach into the unsaturated zone and migrate to the aquifer. Atmospheric transport of radionuclides to potential human receptors and time-integrated air concentrations were calculated with a Gaussian plume model and three years of hourly meteorological data. Potential surface-soil impacts were calculated with the computer program mixing-cell model (MCM). Groundwater impacts were calculated with the computer programs MCM and GWSCREEN. Radiological doses from potential atmospheric releases were calculated for public receptors off the INL Site and for workers at nearby INL facilities. Results were compared to regulatory dose limits. Maximum potential groundwater concentrations were estimated in the aquifer below the NSTR site and compared to drinking water standards or risk-based screening levels for resident tap water. Soil concentrations were calculated and compared to risk-based screening levels for workers and potential future residents. All impacts were estimated assuming 12 tests are conducted annually using all 11 material types for a period of 15 years. This document provides the resources to enable a subject matter expert in the field of environmental assessments to replicate the modeling and calculations. The methodology and parameters are presented in the text. All electronic files, including computer-code input, output, executable files, batch files, scripts, and spreadsheet files are contained in a zip file that can be accessed by selecting “Additional Information” (select Native File) in the INL Electronic Document Management System (EDMS). It is highly unlikely the test scenarios evaluated in this ECAR will adversely impact human health based on comparisons of calculated dose and concentration against regulatory standards and risk-based screening levels. Conservative estimates of dose to workers and the public from atmospheric transport of possible radionuclide releases are far below federal radiation protection standards. Conservative estimates of potential contaminant concentrations in groundwater are less than federal drinking water standards or screening levels. Predicted radionuclide concentrations in surface soils are below risk-based screening levels, except for Ge-68 (material Ga-68) for the worker. The Ge-68 soil concentration can be made less than the worker PRG, if the number of annual tests using Ga-68 is reduced from 12 to 6. However, the sum of ratios still exceeds one because of the high K-40 ratio. If the EF of the worker (number of days the worker is in the contaminated testing area) is reduced from 225 days/yr (default value for full time worker) to 112 days/yr, the Ge-68 ratio is less than one and the sum of ratios is less than one. Actual radiation doses and groundwater and surface-soil concentrations are likely to be much less than those calculated because of the conservative assumptions and parameters employed in the modeling. For example, atmospheric-transport calculations assume the entire inventory of each material type is readily released to the atmosphere and no plume deposition, depletion, or radioactive decay occurs during transport. The calculations also assume the same meteorological conditions (e.g., wind velocity, wind direction, stability class) that produce the maximum 95th percentile concentration (i.e., concentration representing the 95th percentile of a distribution of concentrations derived from 3 years of hourly meteorological data) at each receptor location are the same for all 12 tests during the year, and each receptor is assumed to be present during all 12 tests. The surface-soil assessment assumes the entire inventory of each test is deposited in the top 5 cm of soil. No atmospheric dispersal is assumed, and the radionuclides are subject only to leaching and radioactive decay. The groundwater-pathway modeling is conservative in that it is one-dimensional in the unsaturated zone (no lateral spreading/dilution) and assumes the entire inventory of contaminants infiltrates into the ground at the same location for every test. This is especially conservative for particulate radionuclides because they would have to dissolve or corrode first and some would be dispersed into the atmosphere. The groundwater receptor is also assumed to consume water directly from a hypothetical well positioned in the location of maximum concentration. In addition, conservative degradation rates were used, and volatilization was not considered for the nonradioactive chemical

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Assessment of Potential Dose and Environmental Impacts from Proposed Testing at the INL National Security Test Range

This assessment uses screening-level models to calculate potential environmental impacts from proposed tests at two locations at the Idaho National Laboratory (INL) National Security Test Range (NSTR) site. Proposed tests could be conducted using 11 different radioactive material types that include K 2 O, LaBr 3 , KBr, Cu, Zr, F, Ga, Ga 2 O 3 , NaNO 2 , Ga-68, and Tc-99m. The tests could potentially release radioactive material to the atmosphere and radionuclides and other contaminants to the soil, which could leach into the unsaturated zone and migrate to the aquifer. Atmospheric transport of radionuclides to potential human receptors and time-integrated air concentrations were calculated with a Gaussian plume model and three years of hourly meteorological data. Potential surface-soil impacts were calculated with the computer program mixing-cell model (MCM). Groundwater impacts were calculated with the computer programs MCM and GWSCREEN. Radiological doses from potential atmospheric releases were calculated for public receptors off the INL Site and for workers at nearby INL facilities. Results were compared to regulatory dose limits. Maximum potential groundwater concentrations were estimated in the aquifer below the NSTR site and compared to drinking water standards or risk-based screening levels for resident tap water. Soil concentrations were calculated and compared to risk-based screening levels for workers and potential future residents. All impacts were estimated based on the assumption that 12 tests are conducted annually using all 11 material types for 15 years. This document provides the resources to enable a subject matter expert in the field of environmental assessments to replicate the modeling and calculations. The methodology and parameters are presented in the text. All electronic files, including computer-code input, output, executable files, batch files, scripts, and spreadsheet files, are contained in a zip file that can be accessed by selecting “Additional Information” (select Native File) in the INL Electronic Document Management System (EDMS). It is highly unlikely the test scenarios evaluated in this ECAR will adversely impact human health based on comparisons of calculated dose and concentration against regulatory standards and risk-based screening levels. Conservative estimates of dose to workers and the public from atmospheric transport of possible radionuclide releases are far below federal radiation protection standards. Conservative estimates of potential contaminant concentrations in groundwater are less than federal drinking water standards or screening levels. Predicted radionuclide concentrations in surface soils are below risk-based screening levels, except for Ge-68 (material Ga-68) for the worker. The Ge-68 soil concentration can be made less than the worker PRG, if the number of annual tests using Ga-68 is reduced from 12 to 6. However, the sum of ratios still exceeds one because of the high K-40 ratio. If the EF of the worker (number of days the worker is in the contaminated testing area) is reduced from 225 days/yr (default value for full time worker) to 112 days/yr, the Ge-68 ratio is less than one and the sum of ratios is less than one. Actual radiation doses and groundwater and surface-soil concentrations are likely to be much less than those calculated because of the conservative assumptions and parameters employed in the modeling. For example, atmospheric-transport calculations assume the entire inventory of each material type is readily released to the atmosphere and no plume deposition, depletion, or radioactive decay occurs during transport. The calculations also assume the same meteorological conditions (e.g., wind velocity, wind direction, stability class) that produce the maximum 95th percentile concentration (i.e., concentration representing the 95th percentile of a distribution of concentrations derived from 3 years of hourly meteorological data) at each receptor location are the same for all 12 tests during the year, and each receptor is assumed to be present during all 12 tests. The surface-soil assessment assumes the entire inventory of each test is deposited in the top 5 cm of soil. No atmospheric dispersal is assumed, and the radionuclides are subject only to leaching and radioactive decay. The groundwater-pathway modeling is conservative in that it is one-dimensional in the unsaturated zone (no lateral spreading/dilution) and assumes the entire inventory of contaminants infiltrates into the ground at the same location for every test. This is especially conservative for particulate radionuclides because they would have to dissolve or corrode first and some would be dispersed into the atmosphere. The groundwater receptor is also assumed to consume water directly from a hypothetical well positioned in the location of maximum concentration. In addition, conservative degradation rates were used, and volatilization was not considered for the nonradradioactive chemicals modeled. And finally, the calculations assume all 12 tests will be performed at the same place at both locations, and all 11 radioactive material types will be used for each test. This is conservative because it is anticipated that no more than two material types will be used per test.

99 GENERAL AND MISCELLANEOUS↗
DOE OSTI2023

Grid Cost and Total Emissions Reductions Through Mass Deployment of Geothermal Heat Pumps for Building Heating and Cooling Electrification in the United States

This report presents the results of a study on the potential grid impacts of national-scale mass deployment of geothermal heat pumps (GHPs) coupled with weatherization in single-family homes (SFHs) from 2022 to 2050. GHPs are a technology readiness level 10, commercially available technology across the United States. This study is an impact analysis only; installed costs and available land areas for installing GHPs are not accounted for in determining their estimated deployment. The three scenarios studied were (1) continuing to operate the grid as it is today (the Base scenario), (2) a scenario to reach 95% grid emissions reductions by 2035 and 100% clean electricity by 2050 (the Grid Decarbonization scenario), and (3) a scenario in which the Grid Decarbonization scenario is expanded to include the electrification of wide portions of the economy, including building heating (the Electrification Futures Study or EFS scenario). The analysis team modeled each of these three scenarios with and without GHP deployment to a large percentage of US building floor space. In all cases, deployment of approximately 5 million GHPs per year demonstrated system cost savings on the grid, consumer fuel cost savings through eliminated fuel combustion for space heating, and CO 2 emission reductions from avoided on-site fuel combustion—and, in the case of the Base scenario, CO 2 emissions reductions from the electric power sector. GHPs have traditionally been viewed as a building energy technology. The most notable result of this study, however, is the demonstration that GHPs coupled with weatherization in SFHs are primarily a grid cost reduction tool and technology that, when deployed at a national scale, also substantially reduces CO 2 emissions, even in the absence of any other decarbonization policy.

15 GEOTHERMAL ENERGY↗
DOE OSTI2023

Exploration of Fuel Property Impacts on the Combustion of Late Post Injections Using Binary Blends and High-Reactivity Ether Bioblendstocks

In this study, the impacts of fuel volatility and reactivity on com- bustion stability and emissions were studied in a light-duty single- cylinder research engine for a three-injection catalyst heating oper- ation strategy with late post-injections. N-heptane and blends of farnesane/2,2,4,4,6,8,8-heptamethylnonane were used to study the im- pacts of volatility and reactivity. The effect of increased chemical reac- tivity was also analysed by comparing the baseline #2 diesel operation with a pure blend of mono-ether components (CN > 100) representa- tive of potential high cetane oxygenated bioblendstocks and a 25 vol.% blend of the mono-ether blend and #2 diesel with a cetane number (CN) of 55. At constant reactivity, little to no variation in combustion performance was observed due to differences in volatility, whereas in- creased reactivity improved combustion stability and efficiency at late injection timings. Fuels with higher reactivity were found to reduce engine-out hydrocarbon and carbon monoxide emissions while also achieving stable combustion at post-injection timings later than those achievable with #2 diesel fuel. The pure ether blend had the latest achievable post-injection timing of +30.5 CAD while still maintaining stable combustion (coefficient of variation of gross-indicated mean ef- fective pressure < 5%). With post-injection timing adjusted to achieve a matched exhaust temperature of 300 °C, the ether-diesel CN 55 blend was observed to have slightly higher thermal efficiency in comparison to the baseline #2 diesel fuel. The results also indicate that cetane num- ber may serve as a good indicator of combustion characteristics at late injection timings used for aftertreatment thermal management opera- tion.

99 GENERAL AND MISCELLANEOUS↗
DOE OSTI2024

SEDONA and ERDE: Portable Detection of Chemical Agents by Low Magnetic Field Nuclear Magnetic Resonance [Slides]

Two spectrometer systems have been developed at LANL for hazardous and/or toxic chemical agent detection and forensic analysis: SpEctroscopic Detection Of Nerve Agents (SEDONA) is a portable bottle scanner; and Earth’s field Resonance Detection and Evaluation (ERDE) Devices are fieldable J-coupled Earth’s Field - NMR (EF-NMR) spectrometers.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Development of Operando Atom Probe to study field-assisted surface chemistry

Recent efforts at PNNL have led to the development of in-situ Atom Probe Tomography (ISAPT) and Operando Atom Probe (OAP), establishing PNNL as a key player in this technology, both in the U.S. and globally. OAP has already pushed the initial limits of APT, which was traditionally used at cryo temperatures (<60 K) and ultra-high vacuum (<10⁻¹² bar), to operate in the presence of reactive gases (up to 10⁻¹⁰ bar) at a maximum temperature of 300 K. Using OAP, we successfully observed Co and Fe oxidation in real-time at the nanoscale, revealing the importance of surface structures in these interactions. Additionally, OAP opens the possibility to explore the influence of local electric fields (EFs) on surface chemistry and hydrogen interactions at the nanoscale.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Electron-Ion Dynamics with Time-Dependent Density Functional Theory: Towards Predictive Solar Cell Modeling

This project focussed on two aspects of computational modeling with a view toward application for photovoltaic design: (i) increased reliability of exchange-correlation functionals in time-dependent density functional theory (TDDFT) (a method of choice of the calculation of electronic spectra and dynamics), especially for time-resolved non-perturbative dynamics, and (ii) the development of a practical but rigorously-based method for coupling electronic and nuclear motion via the exact-factorization (EF) approach (a relatively new framework for developing approximations).

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

MassIVE MSV000095714

Proteomic analysis reveals translation-related proteins are significantly altered in response to stabilized G4s. Identification of the importance of translation factors in overcoming G4s led to the question of how E. coli cells generally respond to chemicals that stabilize such structures. As a first step in addressing this question, a proteomic analysis was carried out to measure the quantitative effects of NMM on the levels of individual proteins in E. coli. Protein levels from early log-phase cultures of delta-tolC and delta-tolC tufA::kan strains grown in the presence or absence of NMM were measured to assess how reduced EF- Tu levels and NMM impacted expression.

Bottom-up proteomics↗
DOE OSTI2026

Rational Design of Lanmodulin Variants for Size-Based Selectivity of Individual Rare Earth Elements

Rare earth elements (REEs) are essential to modern technologies, yet their high physical and chemical similarity makes separation of individual REEs difficult and environmentally taxing. Metalloproteins offer a promising alternative for selective REE binding, as they tend to have high metal ion affinity and specificity. Lanmodulin (LanM), in particular, has arisen as a potential candidate for REE separation as it exhibits picomolar affinity for elements in the REE family. Prior work has shown that the single point mutation D9N can shift LanM’s preference away from lanthanides toward actinides, motivating efforts to tune selectivity of LanM through targeted mutagenesis. Here, we tested the hypothesis that introducing selective aspartic acid to glutamic acid substitutions in the metal coordinating EF hands of LanM would impose steric constraints that would drive LanM affinity away from larger ions, such as La3+, to smaller ions, such as Y3+. To test this hypothesis, a combination of computational and experimental approaches were employed to evaluate the signal mutations LanM D5E and LanM D3E and the double mutants LanM D1ED5E and LanM D3ED9E. Surprisingly, increasing the number of mutations within the metal center did not enhance affinity for smaller REEs, or decrease affinity for larger ions. Only the single point mutation LanM D5E weakened La3+ binding by one order of magnitude relative to LanM wild type (WT), and pairing it with a second mutation to produce LanM D1ED5E drove La3+ affinity to be stronger than that seen for LanM WT. The D3E mutation alone prevented proper expression and folding, but paring it with D9E to produce LanM D3ED9E rescued expression and yielded La3+ affinities comparable to LanM WT. All variants that expressed (LanM D5E, LanM D1ED5E, LanM D3ED9E) displayed Y3+ affinities comparable to LanM WT. Overall, these results highlight the tunability of LanM’s metal-binding environment but also expose current limitations in predicting structural responses to point mutations within a protein sequence. This work establishes a foundation that can be used for refining computational and experimental strategies to engineer metalloproteins with tailored REE selectivity.

Close, Emily [Pacific Northwest National Laborator↗
DOE OSTI2023

Demand-Side Grid (dsgrid) TEMPO Light-Duty Vehicle Charging Profiles v2022

Simulated hourly electric vehicle charging profiles for light-duty household passenger vehicles in the contiguous United States, 2018-2050. Profiles are differentiated by scenario, county, household and vehicle types, and charging type. Data was produced in 2022 using the Transportation Energy & Mobility Pathway Options (TEMPO) model and published in demand-side grid (dsgrid) toolkit format. Data are available for three adoption scenarios: "AEO Reference Case", which is aligned with the U.S. EIA Annual Energy Outlook 2018 (linked below), "EFS High Electrification", which is aligned with the High Electrification scenario of the Electrification Futures Study (linked below), and "All EV Sales by 2035", which assumes that average passenger light-duty EV sales reach 50% in 2030 and 100% in 2035. The charging shapes are derived from two key assumptions of which data users should be aware: "ubiquitous charger access", meaning that drivers of vehicles are assumed to have access to a charger whenever a trip is not in progress, and "immediate charging", meaning that immediately after trip completion, vehicles are plugged in and charge until they are either fully recharged or taken on another trip. These assumptions result in a bounding case in which vehicles' state of charge is maximized at all times. This bounding case would minimize range anxiety, but is unrealistic from the point of view of both electric vehicle service equipment (EVSE) (i.e., charger) access, and plug-in behavior as it can result in dozens of charging sessions per week for battery electric vehicles (BEVs) that in reality are often only plugged in a few times per week.

Array↗
DOE OSTI2021

Plasmonic Core–Shell–Satellites with Abundant Electromagnetic Hotspots for Highly Sensitive and Reproducible SERS Detection

In this work, we develop a Ag@Al2O3@Ag plasmonic core–shell–satellite (PCSS) to achieve highly sensitive and reproducible surface-enhanced Raman spectroscopy (SERS) detection of probe molecules. To fabricate PCSS nanostructures, we employ a simple hierarchical dewetting process of Ag films coupled with an atomic layer deposition (ALD) method for the Al2O3 shell. Compared to bare Ag nanoparticles, several advantages of fabricating PCSS nanostructures are discovered, including high surface roughness, high density of nanogaps between Ag core and Ag satellites, and nanogaps between adjacent Ag satellites. Finite-difference time-domain (FDTD) simulations of the PCSS nanostructure confirm an enhancement in the electromagnetic field intensity (hotspots) in the nanogap between the Ag core and the satellite generated by the Al2O3 shell, due to the strong core–satellite plasmonic coupling. The as-prepared PCSS-based SERS substrate demonstrates an enhancement factor (EF) of 1.7 × 107 and relative standard deviation (RSD) of ~7%, endowing our SERS platform with highly sensitive and reproducible detection of R6G molecules. We think that this method provides a simple approach for the fabrication of PCSS by a solid-state technique and a basis for developing a highly SERS-active substrate for practical applications.

47 OTHER INSTRUMENTATION↗
DOE OSTI2023

Disruption of Z-Disc Function Promotes Mechanical Dysfunction in Human Myocardium: Evidence for a Dual Myofilament Modulatory Role by Alpha-Actinin 2

The ACTN2 gene encodes α-actinin 2, located in the Z-disc of the sarcomeres in striated muscle. In this study, we sought to investigate the effects of an ACTN2 missense variant of unknown significance (p.A868T) on cardiac muscle structure and function. Left ventricular free wall samples were obtained at the time of cardiac transplantation from a heart failure patient with the ACTN2 A868T heterozygous variant. This variant is in the EF 3–4 domain known to interact with titin and α-actinin. At the ultrastructural level, ACTN2 A868T cardiac samples presented small structural changes in cardiomyocytes when compared to healthy donor samples. However, contractile mechanics of permeabilized ACTN2 A868T variant cardiac tissue displayed higher myofilament Ca 2+ sensitivity of isometric force, reduced sinusoidal stiffness, and faster rates of tension redevelopment at all Ca 2+ levels. Small-angle X-ray diffraction indicated increased separation between thick and thin filaments, possibly contributing to changes in muscle kinetics. Molecular dynamics simulations indicated that while the mutation does not significantly impact the structure of α-actinin on its own, it likely alters the conformation associated with titin binding. Our results can be explained by two Z-disc mediated communication pathways: one pathway that involves α-actinin’s interaction with actin, affecting thin filament regulation, and the other pathway that involves α-actinin’s interaction with titin, affecting thick filament activation. This work establishes the role of α-actinin 2 in modulating cross-bridge kinetics and force development in the human myocardium as well as how it can be involved in the development of cardiac disease.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

MoS 2 Nanoplatelets on Hybrid Core-Shell (HyCoS) AuPd NPs for Hybrid SERS Platform for Detection of R6G

In this work, a novel hybrid SERS platform incorporating hybrid core-shell (HyCoS) AuPd nanoparticles (NPs) and MoS 2 nanoplatelets has been successfully demonstrated for strong surface-enhanced Raman spectroscopy (SERS) enhancement of Rhodamine 6G (R6G). A significantly improved SERS signal of R6G is observed on the hybrid SERS platform by adapting both electromagnetic mechanism (EM) and chemical mechanism (CM) in a single platform. The EM enhancement originates from the unique plasmonic HyCoS AuPd NP template fabricated by the modified droplet epitaxy, which exhibits strong plasmon excitation of hotspots at the nanogaps of metallic NPs and abundant generation of electric fields by localized surface plasmon resonance (LSPR). Superior LSPR results from the coupling of distinctive AuPd core-shell NP and high-density background Au NPs. The CM enhancement is associated with the charge transfer from the MoS 2 nanoplatelets to the R6G. The direct contact via mixing approach with optimal mixing ratio can effectively facilitate the charges transfer to the HOMO and LUMO of R6G, leading to the orders of Raman signal amplification. The enhancement factor (EF) for the proposed hybrid platform reaches ~10 10 for R6G on the hybrid SERS platform.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Equation-Free Coarse Control of Distributed Parameter Systems via Local Neural Operators

The control of high-dimensional distributed parameter systems (DPS) remains a challenge when explicit coarse-grained equations are unavailable. Classical equation-free (EF) approaches rely on fine-scale simulators treated as black-box timesteppers. However, repeated simulations for steady-state computation, linearization, and control design are often computationally prohibitive, or the microscopic timestepper may not even be available, leaving us with data as the only resource. We propose a data-driven alternative that uses local neural operators, trained on spatiotemporal microscopic/mesoscopic data, to obtain efficient short-time solution operators. These surrogates are employed within Krylov subspace methods to compute coarse steady and unsteady-states, while also providing Jacobian information in a matrix-free manner. Krylov-Arnoldi iterations then approximate the dominant eigenspectrum, yielding reduced models that capture the open-loop slow dynamics without explicit Jacobian assembly. Both discrete-time Linear Quadratic Regulator (dLQR) and pole-placement (PP) controllers are based on this reduced system and lifted back to the full nonlinear dynamics, thereby closing the feedback loop.

93B52, 93C20, 47N70, 65J15, 65M32, 68T07, 68T20, 6↗
DOE OSTI2021

Structure Perception in 3D Point Clouds: Preprint

Understanding human perception is critical to the design of ef- fective visualizations. The relative benefits of using 2D versus 3D techniques for data visualization is a complex decision space, with varying levels of uncertainty and disagreement in both the liter- ature and in practice. This study aims to add easily reproducible, empirical evidence on the role of depth cues in perceiving structures or patterns in 3D point clouds. We describe a method to synthesize a 3D point cloud that contains a 3D structure, where 2D projec- tions of the data strongly resemble a Gaussian distribution. We performed a within-subjects structure identification study with 128 participants that compared scatterplot matrices (canonical 2D projections) and 3D scatterplots under three types of motion: rota- tion, xy-translation, and z-translation. We found that users could consistently identify three separate hidden structures under ro- tation, while those structures remained hidden in the scatterplot matrices and under translation. This work contributes a set of 3D point clouds that provide definitive examples of 3D patterns per- ceptible in 3D scatterplots under rotation but imperceptible in 2D scatterplots.

data analysis↗
DOE OSTI2021

Computational Fermi Level Engineering and Doping-Type Conversion of Ga2O3 Via Three-Step Processing

Ga2O3 is being actively explored for power electronics, and other applications due to its ultra- wide bandgap and low projected fabrication cost of high-quality crystals. N-type doping of Ga2O3 can be achieved and tuned, but p-type doping faces fundamental obstacles. Successful engineering of Ga2O3 based devices requires critical control of doping density, Fermi level position, providing opportunities for predictive process simulation. We use first-principles defect equilibrium calculations to simulate a 3-step growth- annealing-quench protocol for hydrogen assisted Mg doping in Ga2O3, taking into account the hydrogen- oxygen-water gas phase equilibrium. We predict type conversion to a net p-type regime following O-rich annealing after growth under reducing conditions in the presence of H2. We show that there is an optimal temperature that maximizes the net acceptor density during the equilibrium annealing step for a given Mg doping level. Quenching of non-equilibrium annealed samples then results in a Fermi level EF below mid-gap down to about EV +1.5 eV, creating a significant number of uncompensated neutral MgGa0 acceptors. This type converted Ga2O3 can create significant built-in field in a p-n junction with an adjoining n-type material and could enable vertical MOSFETs.

CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS,M↗
DOE OSTI2021

Computational Fermi Level Engineering and Doping-Type Conversion of Ga2O3 Via Three-Step Processing

Ga2O3 is being actively explored for power electronics, deep-ultraviolet optoelectronics, and other applications due to its ultra-wide bandgap and low projected fabrication cost of large-size and high-quality crystals. N-type doping of Ga2O3 can be achieved and tuned, but p-type doping faces fundamental obstacles due to deep character of acceptor levels and polaron transport of resulting holes. However, successful engineering of Ga2O3 based devices requires critical control of doping density, Fermi level position, and free carrier concentration, providing opportunities for predictive process simulation. We use first-principles defect theory and defect equilibrium calculations to simulate a 3-step growth-annealing-quench protocol for hydrogen assisted Mg doping in Ga2O3, taking into account the hydrogen-oxygen-water gas phase equilibrium. We predict type conversion to a net p-type regime following O-rich annealing after growth under reducing conditions in the presence of H2. This process is similar to the Mg acceptor activation by H removal in GaN. We show that there is an optimal temperature that maximizes the net acceptor density during the equilibrium annealing step for a given Mg doping level. Quenching of non-equilibrium annealed samples then results in a Fermi level EF below mid-gap down to about EV +1.5 eV, creating a significant number of uncompensated neutral MgGa0 acceptors. The resulting free hole concentration in quenched samples is very low (109 – 1012 cm-3) due to deep energy level of these Mg acceptors, but this type converted Ga2O3 material can create a significant built-in field in a p-n junction with an adjoining n-type material. Additionally, the electron concentration is greatly suppressed in such acceptor-doped Ga2O3, which could enable the use as a current blocking layer to fabricate normally-off (enhancement-mode) vertical Ga2O3 based metal-oxide-semiconductor field effect transistors (MOSFETs), and as a guard ring for edge termination in MOSFETs and Schottky barrier diodes (SBDs) with increased breakdown voltage.

CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS,M↗
DOE OSTI2022

Electrification Futures Study: Impact of Electric Vehicles on Bulk Power Systems

This presentation builds on work presented at IEW2019 on "Transportation Scenarios of Electric Technology Adoption and Power Consumption" by providing insights on the impact of demand-side electrification, and electric vehicles in particular, on electricity supply and bulk power systems. This talk summarizes some results from the multi-year and multi-stakeholder Electrification Futures Study (EFS) series of reports. In particular, this work leverages integrated demand and supply modelling of future energy systems to provide insights on system design and operations focusing on demand flexibility and integration of variable renewables.

ADVANCED PROPULSION SYSTEMS,ENERGY PLANNING, POLIC↗