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DOE OSTI2023

Mechanical Properties of 2D LiInP 2 Se 6 : Implication for Semiconductor Applications

Metal phosphorus trichalcogenides (MPTCs) are emerging 2D semiconductor materials with unique functional properties that set them apart from other 2D systems. Despite the importance of their mechanical properties for improving the semiconductor device’s durability and performance, as well as for utilizing strain effects to customize material properties and create new functionality, our current understanding of MPTCs’ mechanical behavior is lacking and lags behind our knowledge of their other properties. Here, we use LiInP 2 Se 6 as a model example of MPTCs and report the first experimental measurements of the elastic and plastic (fracture) properties along both in-plane and out-of-plane directions by atomic force microscopy and nanoindentation. Being a 2D material that is entirely inorganic, LiInP 2 Se 6 surprisingly exhibits mechanical properties that resemble those of hybrid organic–inorganic materials rather than pure inorganic 2D materials. It has a soft crystal structure with low elastic moduli, a low difference in in-plane vs out-of-plane mechanical properties, and a combination of elastic and plastic characteristics of hybrid organic–inorganic materials. Furthermore, our work provides the mechanical information critically needed to mitigate and/or harness the strain effects in LiInP 2 Se 6 -based semiconductor devices and sheds light on the mechanical behaviors of MPTCs with indispensable insights.

2D semiconductor↗

DOE OSTI2025

Joint Factorization of QCD and QED Radiation in Lepton-Hadron Scattering

The factorization theorem plays an important role in the analysis of high energy quantum chromodynamic (QCD) processes, separating the nonperturbative hadronic interaction into the universal parton distribution functions (PDFs) and fragmentation functions (FFs) and the process-dependent interactions into short distance perturbative calculations, with any interference power suppressed. With a virtual photon exchange, lepton-hadron deep inelastic scattering (DIS) provides an electromagnetic hard probe for the partonic structure of colliding hadrons and has played an important role in the development of QCD factorization. However, the collision induced QED radiation can change the momentum of the exchanged but unobserved virtual photon, making the photon-hadron frame, where the factorization formalism for DIS and semi-inclusive DIS (SIDIS) was derived, ill defined. A new analogous factorization approach has been introduced to separate the leading power process-independent QED radiative contributions to the single photon exchange by introducing lepton distribution functions (LDFs) and lepton fragmentation functions (LFFs), while process-dependent effects are perturbatively calculated with large logarithms removed [J. High Energ. Phys. 2021, 157 (2021)]. These LDFs and LFFs are considered global, as they appear in many different interactions, such as e+e-, DIS and SIDIS, so data from experiments can be used to fit and describe these functions across a wide range of lepton scattering. In this work, I will apply this new hybrid factorization approach to lepton-hadron DIS and SIDIS. For DIS, I derive the NLO short distance perturbative contribution to the cross section and demonstrate the effects the QED radiation has on the cross section using this approach using the CTEQ parameterization for the QCD functions. As part of the SIDIS analysis, I study the cross-section in two different kinematic regions: (1) the scattered lepton and observed hadron are not near back-to-back, and (2) they are close to back-to-back, where collinear QCD factorization works for (1) and TMD QCD factorization for (2) while collinear QED factorization works for both. As part of this work, I show the effects on the SIDIS cross section using fixed order calculations for the unpolarized structure function by first showing the effect of the radiative corrections on the main kinematic variables, especially how the internal transverse momentum is significantly correlated to the external angular dependence, and then the unpolarized structure function (or cross section) with matching between the descriptions for low and high transverse momentum. This work will impact the calculations for predictions for data from COMPASS and various Jefferson Lab experiments.

Cammarota, Justin [Univ. of Kentucky, Lexington, K↗

DOE OSTI2024

Flexible Perovskite-Perovskite PV for Mobile Power Applications (Final Technical Report)

14 SOLAR ENERGY↗

DOE OSTI2024

Business Opportunities in Clean Energy Supply Chains: Guidebook for Small and Medium-Sized Automotive Suppliers

This is the final report for the referenced TCF award which ran from Oct. 2019 through Jan. 2024 in conjunction with the industry partner Swift Solar. The long duration of the program was due to several factors including the pandemic and a technical work stoppage due to changes in the scope. Additionally, Swift’s business focus shifted during the course of the program. As a result of these factors, this program underwent two distinct modifications that dramatically changed the work scope. The following report is organized into three separate sections, each of which addresses a distinct work scope. Those scope changes, what necessitated them, and any new tasks/milestones are given, briefly, at the top of each section. The work performed was research on the hybrid halide perovskites (HHP), both the absorber material itself as well as other material layers that are required in a full device stack. At the start of the period of performance, there were two distinct challenges that we sought to address: (1) a wide band gap absorber (>1.6 eV), and (2) a recombination layer for tandem devices that provided good sequestration of the individual cell absorber materials in their respective device layers. NREL had previously published, and patented, advancements in both of these areas and they were the focus of much of the work throughout the program. The auto manufacturing space is evolving quickly. Sales of various electrified vehicles (xEVs) continue to grow steadily, which has medium to long-term ramifications for the thousands of U.S. manufacturers and hundreds of thousands of workers that contribute to the domestic automotive supply chain. In tandem with this growth in xEV sales, domestic clean energy manufacturing is surging (both for the xEV supply chain and other technologies), with public incentives spurring billions in private sector investment. Moreover, the next 2–3 years will see new and expanded industrial facilities come online to make products like hydrogen electrolyzers, solar panels, batteries, advanced electronics—and will create new supply chain needs and business opportunities as they do. DOE’s Office of Manufacturing and Energy Supply Chains (MESC) and Argonne National Laboratory developed this report to help automotive manufacturers—alongside various business support partners— understand these trends and their response options, and to make the most of current federal assistance programs for manufacturers. These market changes may create opportunities for small- and medium-sized manufacturers (SMMs) to expand production, grow profit margins, and diversify their businesses. For instance, SMMs could take advantage of engineering and process design similarities with new end-use industries that might enable greater business growth and stability as markets continue to change.

14 SOLAR ENERGY↗

NASA NTRS1977

Low arc drop hybrid mode thermionic converter

The hybrid mode operation for the reduction of plasma drops is being investigated. This report discusses the results obtained from two molybdenum emitter converters. One converter had a molybdenum collector and the other a nickel collector. The molybdenum collector converter was operated in a hybrid mode (at an interelectrode distance of 1.7 mm) and produced a minimum barrier index of 1.96 eV at an emitter temperature of 1500 K. The arc drop was calculated to be 0.14 eV, using the published results for a molybdenum collector. On the other hand, the nickel collector converter was operated in a conventional ignited mode (at an interelectrode distance of 0.5 mm) and produced a minimum barrier index of 2.1 eV at an emitter temperature of 1700 K. It is tentatively concluded that a large-gap operation of the hybrid mode converter permits the diffusion of cesium ions to a distance in the order of one millimeter for an effective neutralization of electron space charge. By employing a low work function collector (1.55 eV) in a hybrid mode converter with an arc drop of 0.14 eV, it appears that a barrier index as low as 1.69 eV could be achieved.

Shimada, K.↗

NASA NTRSDate not supplied

Variational Coupled Loads Analysis using the Hybrid Parametric Variation Method

Time-domain coupled loads analysis (CLA)is used to determine the response of a launch vehicle and payload system to transient forces, such as liftoff, engine ignitions and shutdowns, jettison events, and atmospheric flight loads, such as buffet. CLA, using Hurty/Craig-Bampton (HCB)component models, is the accepted method for the establishment of design-level loads for launch systems. However, uncertainty in the component models flows into uncertainty in predicted system results. Uncertainty in the structural responses during launch is a significant concern because small variations in launch vehicle and payload mode shapes and their interactions can result in significant variations in system loads. Uncertainty quantification (UQ)is used to determine statistical bounds on prediction accuracy based on model uncertainty. In this paper uncertainty is treated at the HCB component-model level. In an effort to account for model uncertainties and statistically bound their effect on CLA predictions, this work combines CLA with UQ in a process termed variational coupled loads analysis (VCLA). The modeling of uncertainty using a parametric approach, in which input parameters are represented by random variables, is common, but its major drawback is the resulting uncertainty is limited to the form of the nominal model. Uncertainty in model form is one of the biggest contributors to uncertainty in complex built-up structures. Model-form uncertainty can be represented using a nonparametric approach based on random matrix theory (RMT). In this work, UQ is performed using the hybrid parametric variation (HPV)method, which combines parametric with nonparametric uncertainty at the HCB component model level. The HPV method requires the selection of dispersion values for the HCB fixed-interface (FI)eigenvalues, and the HCB mass and stiffness matrices. The dispersions are based upon component test-analysis modal correlation results. During VCLA, random component models are assembled into an ensemble of random systems using a Monte Carlo (MC)approach. CLA is applied to each of the ensemble members to produce an ensemble of system-level responses for statistical analysis. The proposed methodology is demonstrated through its application to a buffet loads analysis of NASA’s Space Launch System (SLS)during the transonic regime fifty seconds after liftoff. Core stage (CS)section shears and moments are recovered, and statistics are computed.

Uncertainty Quantification↗

DOE OSTI2026

Aluminum Based Solvent-Free Organic–Inorganic Hybrid Materials

In emerging materials, molecular hybrids are especially promising, as they have molecular level mixing of the organic and inorganic components, producing homogeneous materials without interfaces that can deteriorate properties. However, the current methods of manufacturing molecular hybrids are based on solution processing, which is impractical for bulk materials such as may be used for optically clear radiation and electromagnetic shielding components or photonics. Here we examine molecular hybrids composed of aluminum isopropoxide (AIP) and epoxy resins aiming to understand the molecular scale chemistry and manufacturability of these hybrid materials. DSCmonitored cure revealed the ideal cure temperature for these materials is 160−170 °C and demonstrated that an AIP concentration of 16.7 wt % maximizes the extent of reaction. Kinetic analysis of the curing reaction showed the Sestak−Berggren autocatalytic model is effective at temperatures over 140 °C but the reaction has diffusion limitations at a temperature of 120 °C. Mechanical testing with custom resin molds revealed a decrease in properties of the bulk samples with increasing AIP content due to an increase in defects but further testing with nanoindentation demonstrated comparable or improved mechanical properties of AIP-epoxy hybrids compared to epoxy resin with a standard hardener. Ultimately, this work lays the foundation for hardener-free epoxy-aluminum inorganic/organic hybrids and presents opportunities to expand on properties for specific applications such as thermal conductivity, optical clarity, and dielectric constant.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

Covalent Graphene-MOF Hybrids for High-Performance Asymmetric Supercapacitors

In this work, the covalent attachment of an amine functionalized metal-organic framework (UiO-66-NH 2 = Zr 6 O 4 (OH) 4 (bdc-NH 2 ) 6 ; bdc-NH 2 = 2-amino-1,4-benzenedicarboxylate) (UiO-Universitetet i Oslo) to the basal-plane of carboxylate functionalized graphene (graphene acid = GA) via amide bonds is reported. The resultant GA@UiO-66-NH 2 hybrid displayed a large specific surface area, hierarchical pores and an interconnected conductive network. The electrochemical characterizations demonstrated that the hybrid GA@UiO-66-NH 2 acts as an effective charge storing material with a capacitance of up to 651 F g –1 , significantly higher than traditional graphene-based materials. The results suggest that the amide linkage plays a key role in the formation of a π-conjugated structure, which facilitates charge transfer and consequently offers good capacitance and cycling stability. Furthermore, to realize the practical feasibility, an asymmetric supercapacitor using a GA@UiO-66-NH 2 positive electrode with Ti 3 C 2 T X MXene as the opposing electrode has been constructed. The cell is able to deliver a power density of up to 16 kW kg –1 and an energy density of up to 73 Wh kg –1 , which are comparable to several commercial devices such as Pb-acid and Ni/MH batteries. Under an intermediate level of loading, the device retained 88% of its initial capacitance after 10 000 cycles.

2D materials↗

DOE OSTI2020

Bench scale development of a hybrid membrane-absorption CO 2 capture process (Final Report)

This final technical report describes work conducted for the Department of Energy (DOE) on the development of a bench-scale hybrid membrane-absorption carbon dioxide (CO 2 ) capture system for coal-fired power plant applications (Cooperative Agreement number DE-FE0013118). The work was conducted by Membrane Technology and Research, Inc. (MTR) with major support from the University of Texas at Austin (UT Austin) from April 1, 2013 through September 30, 2018. The overall goal of this project was to evaluate two variations of a hybrid membrane-absorption capture system combining the MTR air-swept PolarisTM membrane technology, which enriches flue gas to ~20% CO 2 , with UT Austin’s absorption-based advanced flash stripper (AFS) using piperazine (PZ), to determine the superior hybrid variant and to assess the potential of hybrid capture systems to achieve a lower cost-of-capture, compared to NETL’s reference amine-based capture plant. This project included the evaluation, development and testing of a hybrid membrane-absorption CO 2 capture system for coal-fired power plant applications using the MTR high-gas-flow, low-pressure-drop membrane contactor. The ability of the membrane contactor to enrich coal-fired flue gas from its normal content of ~13% CO 2 into a smaller volume of gas containing 20-25% CO 2 – with minimal energy input – could reduce the cost of the final concentration process, regardless of whether it is absorption, adsorption, cryogenic, or membrane-based. In this project, we are evaluating the feasibility of a hybrid system combining the MTR sweep membrane technology with the UT Austin piperazine-based advanced flash stripper (PZAS) capture system.

20 FOSSIL-FUELED POWER PLANTS↗

DOE OSTI2022

An optimally tuned range-separated hybrid starting point for ab initio GW plus Bethe–Salpeter equation calculations of molecules

The ab initio GW plus Bethe–Salpeter equation (GW-BSE, where G is the one particle Green's function and W is the screened Coulomb interaction) approach has emerged as a leading method for predicting excitations in both solids and molecules with a predictive power contingent upon several factors. Among these factors are the (1) generalized Kohn–Sham eigensystem used to construct the GW self-energy and to solve the BSE and (2) the efficacy and suitability of the Tamm–Dancoff approximation. Here, we present a detailed benchmark study of low-lying singlet excitations from a generalized Kohn–Sham (gKS) starting point based on an optimally tuned range-separated hybrid (OTRSH) functional. We show that the use of this gKS starting point with one-shot G0W0 and G0W0-BSE leads to the lowest mean absolute errors (MAEs) and mean signed errors (MSEs), with respect to high-accuracy reference values, demonstrated in the literature thus far for the ionization potentials of the GW100 benchmark set and for low-lying neutral excitations of Thiel’s set molecules in the gas phase, without the need for self-consistency. The MSEs and MAEs of one-shot G0W0-BSE@OTRSH excitation energies are comparable to or lower than those obtained with other functional starting points after self-consistency. Additionally, we compare these results with linear-response time-dependent density functional theory (TDDFT) calculations and find GW-BSE to be superior to TDDFT when calculations are based on the same exchange-correlation functional. This work demonstrates tuned range-separated hybrids used in combination with GW and GW-BSE can greatly suppress starting point dependence for molecules, leading to accuracy similar to that for higher-order wavefunction-based theories for molecules without the need for costlier iterations to self-consistency.

McKeon, Caroline A. (ORCID:0000000217373503)↗

DOE OSTI2023

Processing aluminum alloy with hybrid wire arc additive manufacturing and ultrasonic nanocrystalline surface modification to improve porosity, surface finish, and hardness

Here, in this paper, a novel hybrid wire arc additive manufacturing (WAAM) and ultrasonic nanocrystal surface modification (UNSM) on porosity manipulation and surface properties of aluminum 5356 alloys was studied. The goal is to improve the quality of the WAAM-built part by eliminating bigger pores and reducing its size, reducing surface roughness, and increasing surface hardness. The as-built WAAM and WAAM-UNSM-treated samples were quantitatively studied for porosity using an X-ray micro-computed tomography (μ-CT). The surface roughness was measured on the surface profile of the same samples before and after UNSM treatment. Followed by the Vickers micro-hardness tests to evaluate the hardness modified by the influence of the UNSM treatment. It was found that the bigger pores in the as-built WAAM samples were eliminated and the medium-sized pores were shrunk to almost half the size after the UNSM treatment. Further, the UNSM treatment showed a significant improvement in both surface roughness and hardness on the WAAM Al5356 samples. This experimental work demonstrates the critical advantages of hybrid WAAM-UNSM in improving the qualities of the WAAM processed parts.

Hardness↗

NASA NTRS2015

A Structural Model Decomposition Framework for Hybrid Systems Diagnosis

Nowadays, a large number of practical systems in aerospace and industrial environments are best represented as hybrid systems that consist of discrete modes of behavior, each defined by a set of continuous dynamics. These hybrid dynamics make the on-line fault diagnosis task very challenging. In this work, we present a new modeling and diagnosis framework for hybrid systems. Models are composed from sets of user-defined components using a compositional modeling approach. Submodels for residual generation are then generated for a given mode, and reconfigured efficiently when the mode changes. Efficient reconfiguration is established by exploiting causality information within the hybrid system models. The submodels can then be used for fault diagnosis based on residual generation and analysis. We demonstrate the efficient causality reassignment, submodel reconfiguration, and residual generation for fault diagnosis using an electrical circuit case study.

structural model decomposition↗

DOE OSTI2020

Thermal hybrid exchange-correlation density functional for improving the description of warm dense matter

Finite-temperature density functional theory (FT-DFT) has become a standard tool for first principles calculations of the properties of warm dense matter (WDM) relevant to high-energy density physics (HEDP) applications. In this work we introduce theoretical grounds of thermal hybrid exchange-correlation (XC) functionals within the generalized Mermin-Kohn-Sham scheme for an improved description of WDM. Building on the previously developed KSDT (Karasiev-Sjostrom-Dufty-Trickey) [Karasiev et al., Phys. Rev. Lett. 112, 076403 (2014)] local density approximation (LDA) and the KDT16 (Karasiev-Dufty-Trickey 2016) [Karasiev et al., Phys. Rev. Lett. 120, 076402 (2018)] generalized-gradient approximation (GGA) XC free-energy density functionals, we construct a new thermal hybrid XC functional, referred to here as KDT0. The KDT0 model at low temperature reduces to the popular ground-state PBE0 hybrid due to properties of the used KDT16 density functional approximation. Application to static calculations of electronic band gap and band structure at a wide range of temperatures for various systems of interest to HEDP show that KDT0 provides a significant improvement to the lower LDA and GGA rung XC functionals and to the ground-state PBE0 hybrid.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Hybrid magnonics in hybrid perovskite antiferromagnets

Abstract Hybrid magnonic systems are a newcomer for pursuing coherent information processing owing to their rich quantum engineering functionalities. One prototypical example is hybrid magnonics in antiferromagnets with an easy-plane anisotropy that resembles a quantum-mechanically mixed two-level spin system through the coupling of acoustic and optical magnons. Generally, the coupling between these orthogonal modes is forbidden due to their opposite parity. Here we show that the Dzyaloshinskii–Moriya-Interaction (DMI), a chiral antisymmetric interaction that occurs in magnetic systems with low symmetry, can lift this restriction. We report that layered hybrid perovskite antiferromagnets with an interlayer DMI can lead to a strong intrinsic magnon-magnon coupling strength up to 0.24 GHz, which is four times greater than the dissipation rates of the acoustic/optical modes. Our work shows that the DMI in these hybrid antiferromagnets holds promise for leveraging magnon-magnon coupling by harnessing symmetry breaking in a highly tunable, solution-processable layered magnetic platform.

14 SOLAR ENERGY↗

NASA NTRS1992

Hybrid rocket performance

A hybrid rocket is a system consisting of a solid fuel grain and a gaseous or liquid oxidizer. Figure 1 shows three popular hybrid propulsion cycles that are under current consideration. NASA MSFC has teamed with industry to test two hybrid propulsion systems that will allow scaling to motors of potential interest for Titan and Atlas systems, as well as encompassing the range of interest for SEI lunar ascent stages and National Launch System Cargo Transfer Vehicle (NLS CTV) and NLS deorbit systems. Hybrid systems also offer advantages as moderate-cost, environmentally acceptable propulsion system. The objective of this work was to recommend a performance prediction methodology for hybrid rocket motors. The scope included completion of: a literature review, a general methodology, and a simplified performance model.

Frederick, Robert A., Jr.↗

NASA NTRS2017

Considerations for Using Hybrid Ensemble-Variational Data Assimilation in NASA-GMAO's Next Reanalysis System

The Modern-Era Retrospective Analysis for Research and Applications, version 2 (MERRA-2) is the latest reanalysis produced by GMAO, and provides global data spanning the period 1980-present. The atmospheric data assimilation component of MERRA-2 used a 3D-Var scheme, which was operational at the time of its design. Since then, a Hybrid 3D-Var, then a Hybrid 4D-EnVar were implemented, adding an ensemble component to the data assimilation scheme. In this work, we will be examining the benefits of using hybrid ensemble flow-dependent covariances to represent errors and uncertainties in historic periods. Specifically, periods of pre- and post-satellites, as well as periods of active tropical cyclone seasons. Finally, we will also be exploring the use of adaptive localization scales.

MERRA-↗

DOE OSTI2021

Regional Hybrid Energy Systems Technoeconomic Analysis

The National Renewable Energy Laboratory (NREL) has been working with the Idaho National Laboratory (INL) and Argonne National Laboratory (ANL) to analyze the potential that hybridizing Xcel Energy's two nuclear power plants in Minnesota might have. The hybrid nuclear power plants would maximize sales of electricity when its price is high and reduce electricity sales to maximize hydrogen production when the price of electricity is low. This presentation summarizes the project's approach and status and communicates future direction.

ENERGY PLANNING, POLICY, AND ECONOMY,HYDROGEN↗

DOE OSTI2024

Bi-modal particle size distribution for high energy product hybrid Nd–Fe–B—Sm–Fe–N bonded magnets

In this work, we have demonstrated high energy product bonded magnet by leveraging the variation in sizes between Nd-Fe-B and Sm-Fe-N, as well as their hard magnetic properties. The hybrid anisotropic bonded magnets contain 70 vol% of magnet powder (Dy-free Nd-Fe-B and Sm-Fe-N) and 30 vol% of nylon. The objective of the work was to create bi-modal and bi-compositional bonded magnets in which the fine (3μm) particles of Sm-Fe-N would be used to fill the voids between the bigger Nd-Fe-B (105μm) particles, thus improve packing density. The magnetic hysteresis loop did not show significant signs of decoupled interactions between the magnetic phases. It was also found that the performance of the bonded magnet was most enhanced at 1:4 ratio of Nd-Fe-B and Sm-Fe-N. At that ratio, maximum density of 5 g/cm 3 and the highest (BH) max value of 18.5 MGOe were obtained, although the intrinsic coercivity decreased, relative to the trend seen for other ratios. This work advances the opportunity to expand the use of Sm-Fe-N in bonded magnet applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗