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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 505 records · Page 28
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Synthesis of precipitation-strengthened Al-Sc, Al-Zr and Al-Sc-Zr alloys via selective laser melting of elemental powder blends

Selective laser melting is used to create Al-1.5Sc, Al-1.5Zr and Al-0.75Sc-0.75Zr (at.%) alloys from blends of elemental Al, Sc, and Zr powders. This study investigates elemental alloying elements (Sc and Zr) which are high-melting and highly reactive, unlike previous work which focused on more concentrated elemental additions of lower-melting, lower-reactivity Cu and Si to aluminum. High-speed in situ synchrotron x-ray imaging and diffraction show that the 20–30 μm Al, Sc, and Zr powders fully melt and sufficiently mix in the molten state to create, on solidification, a homogeneous distribution of primary, micron-size L12 precipitates (Al 3 Sc, Al 3 Zr, and Al 3 (Sc,Zr), respectively) and nucleate micron-size Al matrix grains, as confirmed by SEM imaging of cross-sections. Here, a second laser pass, simulating a realistic additive-manufacturing build condition, fully remelts the initial volume which shows, after solidification, the same Al 3 (Sc,Zr) L1 2 primary micro-precipitates and very fine Al grains. After aging at 300–400°C, the alloys show large increases in hardness, consistent with an exceptionally high number density (1.4 × 10 24 m –3 ) and volume fraction (2.5%) of secondary Al 3 (Sc,Zr) nano-precipitates with a Sc-rich core and Zr-rich shell, as measured via atom-probe tomography.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Quantifying Value and Representing Competitiveness of Electricity System Technologies in Economic Models

Evaluating competition between electricity technologies is challenging because it depends on both their costs and their values. While technology costs can typically be estimated from projections of the cost components - capital, fuel, and O&M - estimating a technology's value is more complex due to its dependence on its contributions to multiple different grid services, each with prices that can vary substantially over space and time. In this work, using an electricity model of the contiguous United States, we develop relationships between relative value and share of total generation for major electricity generation technologies which, when paired with projections of technology costs, can be used to estimate technology competitiveness. We identify significant differences in the relationship between relative value and generation share for variable renewable energy (VRE) and non-VRE sources, but we demonstrate that all technologies require consideration of their dynamic values (in addition to cost) when evaluating competitiveness. In addition, we demonstrate that relative value of a technology is substantially impacted by not only its own generation share but also other aspects of the system state, in particular the mix of other technologies present in the system. Finally, we use the developed relative value relationships in combination with projections of future technology costs in a coarse resolution model that competes technologies based on a comprehensive competitiveness metric: profitability-adjusted LCOE (PLCOE). We show that this simple representation of technology competition approximately recovers the generation mix from a detailed model, which is not possible using LCOE alone. Such an approach can be used to improve the representation of technology competition in coarse-resolution models such as integrated assessment models, for which simplified metrics are often needed.

electricity model↗
DOE OSTI2026

Coupled Chemical and Mechanical Control of Phase Stability in Lanthanide-Substituted BiVO 4

Doping is widely used to enhance the photoelectrochemical performance of BiVO 4 , yet solubility limits and polymorphic stability constrain compositional tuning. Here, in this study, the role of trivalent cation substitution (Ln = La, Nd, Dy, Ho, Y) on pressure-induced phase transformations in Bi 1–x Ln x VO 4 (x ≤ 0.5) is described. Powder X-ray and neutron diffraction reveal that increasing Ln content stabilizes the tetragonal zircon-type polymorph under ambient conditions, while applied pressures of up to ∼5 GPa promote conversion to the monoclinic fergusonite-type polymorph. In-situ neutron diffraction on Bi 0.8 La 0.2 VO 4 shows a reversible monoclinic to tetragonal transition near 2–3 GPa with a bulk modulus of 147 GPa. The extent of conversion depends strongly on dopant identity, concentration, and synthetic route, with mixed-phase solid-state samples converting more efficiently than phase-pure coprecipitated materials. These results demonstrate pressure as a viable pathway to access metastable, doped BiVO 4 compositions beyond conventional solubility limits.

Sypkes, Kathryn I. [University of Sydney, NSW (Aus↗
DOE OSTI2022

Splitting the Ring: Impact of Ortho and Meta Pi Conjugation Pathways through Disjointed [8]Cycloparaphenylene Electronic Materials

In this report, we describe the synthesis and electronic properties of small-molecule and polymeric [8]cycloparaphenylenes ([8]CPPs) with disjointed pi conjugated substituents. Arylene-ethynylene linkers were installed on opposite sides of the [8]CPP nanohoop as separated by three phenyl units on either side such that the monomer systems have syn (C2 symmetry) and anti (C1 symmetry) conformers with a small energy gap (0.1-0.6 kcal/mol). This disjoined substitution pattern necessarily forces delocalization through and around the CPP radial structure. We demonstrate new electronic states from this radial/linear mixing in both the small molecules and the pi extended polymers. Quantum chemical calculations reveal these electronic processes to arise from multiple operative radial/linear conjugation pathways, as the disjoint pattern results in both ortho and meta connections to the CPP ring. Furthermore, these results affirm the unique nature of hybrid radial and linear pi electron delocalization operative in these new conjugation pathways.

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

Experimental Definition of the S = 1 π vs S = 2 σ Reactivity and S = 2 Character in the Ground State of an S = 1 Fe IV O Complex

Iron(IV)-oxo intermediates found in iron enzymes and artificial catalysts are competent for H atom abstraction in catalytic cycles. For S = 2 intermediates, both axial and equatorial approaches are well-established. The mechanism for S = 1 sites is not as well understood: an equatorial approach is more energetically favorable, and an axial approach requires crossing from the S = 1 to the S = 2 surface. Here, in this study, we use 1s2p resonant inelastic X-ray scattering (RIXS) and Fe L-edge X-ray absorption spectroscopy on the S = 1 [Fe IV O(TMC)(CH3CN)] 2+ and observe both S = 2 and S = 1 final states, which enables the experimental evaluation of the energetics of the axial and equatorial reactivity of an S = 1 Fe IV O center on its S = 2 vs S = 1 surface. The observation of S = 2 final states in the RIXS spectrum demonstrates significant S = 2 character spin–orbit mixed into the S = 1 ground state.

energy↗
DOE OSTI2020

Correlating Mechanical Sensitivity with Spin Transition in the Explosive Spin Crossover Complex [Fe(Htrz) 3 ] n [ClO 4 ] 2 n

Spin crossover complexes are known to undergo bond length, volume, and enthalpy changes during spin transition. In an explosive spin crossover complex, these changes could affect the mechanical and initiation sensitivity of the explosive and lead to the development of a new class of sensitivity switchable materials. To explore this relationship, the well-known spin crossover compound [Fe(Htrz) 3 ] n [ClO 4 ] 2n (1) was re-evaluated for its explosive properties, and its mechanical impact sensitivity was correlated to spin transition. A variable temperature impact test was developed and used to evaluate the impact sensitivity of 1 in the low spin (LS, S = 0), thermally accessed high spin (HS, S = 2), and mixed LS and HS states. For comparison, the structurally similar Ni compound, [Ni(Htrz) 3 ] n [ClO 4 ] 2n (2), which does not undergo a spin transition at accessible temperatures, was synthesized and characterized, and its explosive properties and variable temperature impact sensitivity measured. These results reveal a correlation between impact sensitivity and spin transition, where 1 exhibits lower impact sensitivity in the LS state and increases in sensitivity upon transition to the HS state. Here, density functional theory was used to predict structural changes that occur upon spin transition that correlate to the change in sensitivity. This demonstrates, for the first time, an explosive spin crossover compound (ExSCO) that exhibits switchable impact sensitivity with a fully reversible internal switching mechanism.

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

Intensifying Renewable Energy Droughts in the Western U.S. Amid Evolving Infrastructure and Climate

If renewable energy resources continue to become a larger part of the generation mix in the United States (U.S.), so does the potential impact of prolonged periods of low wind and solar generation, known as variable renewable energy (VRE) droughts. In such a future, naturally occurring VRE droughts need to be evaluated for their potential impact on grid reliability. This study is the first of its kind to examine the impacts of compound VRE energy droughts in the Western U.S. across a range of potential future climate and infrastructure scenarios. We find that compound VRE drought severity may increase significantly in the future, primarily due to the dramatic increase in wind and solar generation needed in some future infrastructure scenarios. We find that in our future climate scenario, the variability of energy drought severity increases, which has implications for sizing energy storage necessary for mitigating drought events. We also examine the spatial patterns of compound VRE drought events that effect multiple regions of the grid simultaneously. These co-occurring events have distinct spatial patterns depending on the season. We observed overall fewer connected events in the future with the combined effect of potential climate and infrastructure changes, although in the fall we observe a climate-induced shift toward events which impact more regions simultaneously.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2024

Magnetic structure and properties of the compositionally complex perovskite (Y 0.2 La 0.2 Pr 0.2 Nd 0.2 Tb 0.2 )MnO 3

Large configurational disorder in compositionally complex ceramics can lead to unique functional properties that deviate from traditional rules of alloy mixing. In recent years, compositionally complex oxides (CCOs) have shown intriguing magnetic behavior including long-range order, enhanced magnetic exchange couplings, and mixed phase magnetic structures. This work focuses on how large local spin disorder affects magnetic ordering in a CCO. Specifically, we investigated the A-site alloyed perovskite, (Y 0.2 La 0.2 Pr 0.2 Nd 0.2 Tb 0.2 )MnO 3 , or (5A)MnO 3 , using a combination of bulk magnetometry, synchrotron X-ray diffraction, and temperature-dependent neutron diffraction. The five A-site ions have an average spin and ionic radius nearly equal to that of Nd 3+ ions, which minimizes structural distortions and allows for an understanding of the local spin disorder effects through a direct comparison with NdMnO 3 . Our magnetometry data show that (5A)MnO 3 exhibits two distinct phase transitions associated with the A-site and B-site sublattices, as seen in NdMnO 3 , as well as the presence of domain pinning and exchange bias at low temperature, suggesting a mixed phase magnetic ground state, as seen in other magnetic CCOs. Neutron powder diffraction shows clear long-range antiferromagnetic ordering below 67 K and refines to a Pn'ma' magnetic structure at low temperature, in excellent agreement with the well-studied behavior of NdMnO 3 . The two most notable differences in (5A)MnO 3 magnetism apparent from our data are a slight suppression of the B-site ordering temperature, which is explained by a smaller Mn–O–Mn bond angle in (5A)MnO 3 than NdMnO 3 , and the presence of a magnetic susceptibility transition above the B-site ordering, which could indicate the formation of a cluster glass but requires further study. Finally, this work demonstrates a general method of isolated investigation of size and spin disorder in CCOs and motivates future work using local structure probes to better understand the effects of nanoscale clustering and local spin disorder in magnetic CCOs.

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

On the origin of magnetic anisotropy in 4f-free ferromagnets based on the CaCu 5 structure *

Using first-principles calculations, we investigate the origin of magnetocrystalline anisotropy in a series of 4f-electron-free intermetallics with CaCu 5 -based structures: YCo 5 , YCo 4 B, and Y 3 Co 13 B 2 . The electronic structure of these compounds is characterized by a set of narrow 3d bands near the Fermi level. In YCo 5 the easy-axis anisotropy originates primarily in the spin–orbit coupling-induced mixing of the electronic states with Co d x 2 -y 2 and d xy character. The analysis of k-resolved anisotropy shows that positive contributions accumulate from the entire Brillouin zone but are particularly large near the k z = 0 plane. The analysis of the single-site and two-site terms reveals a large positive single-site contribution to the magnetocrystalline anisotropy from the Co atoms on the honeycomb sublattice, along with two-site contributions from both honeycomb and kagome sublattices.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Polaronic Quasiparticles in the Valence-Transition Compound TmSe 1−𝑥⁢ Te 𝑥

Exotic quasiparticle states have been proposed in mixed-valent compounds exhibiting valence transitions. However, clear spectroscopic evidence identifying these states has remained elusive. Here, using synchrotron-based hard x-ray and extreme ultraviolet photoemission spectroscopy, we have probed the Tm 3⁢𝑑 and 4⁢𝑓 emissions in TmSe 1−𝑥 ⁢Te 𝑥 , where a Te concentration-dependent semimetal–insulator transition occurs alongside the valence transition. Our photoemission results, which are characteristic of the bulk, track this combined transition across the critical concentration (𝑥 𝑐 = 0.29). Notably, our results reveal a noninteger valence for the insulating phase and a novel quasiparticle excitation in the semimetallic phase: a Holstein polaron that extends beyond the standard periodic Anderson model.

Min, Chul H. [Christian-Albrechts-Univ. zu Kiel (G↗
DOE OSTI2021

High-pressure phase diagram of beryllium from ab initio free-energy calculations

In this report we use first-principles molecular dynamics simulations coupled with the thermodynamic integration method to study the hexagonal close-packed (hcp) to body-centered cubic (bcc) transition and melting of beryllium up to a pressure of 1600 GPa. We derive the melting line by equating solid and liquid Gibbs free energies and represent it by a Simon-Glatzel fit T m = 1564 K [1 + P/(15.6032 GPa)] 0.383 , which is in good agreement with previous two-phase simulations <6000 K. We also derive the hcp-bcc solid-solid phase boundary and show that the quasiharmonic approximation underestimates the stability of the hcp structure, predicting lower transition pressures between hcp and bcc phases. Our results are consistent with the stability regime predicted by the phonon quasiparticle method. We also predict that the hcp-bcc-liquid triple point is located at 164.7 GPa and 4314 K. In addition, we compute the shock Hugoniot curve and show that it is in good agreement with experiments, intersecting our derived melting curve at ~235 GPa and 4900 K. Finally, we make predictions for future ramp compression experiments. Starting with an isentropic compression of the liquid, we predict the path to intersect the melting line at low pressure and temperature, then to continue along the melting line over a large temperature interval of 7000 K as the sample remains in the mixed solid-liquid state before it enters the solid phase.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Quasinormal g-modes of neutron stars with quarks

Quasinormal oscillation modes of neutron stars provide a means to probe their interior composition using gravitational wave astronomy. We compute the frequencies and damping times of composition-dependent core 𝑔-modes of neutron stars containing quark matter employing linearized perturbative equations of general relativity. We find that ignoring background metric perturbations due to the oscillating fluid, as in the Cowling approximation, underestimates the 𝑔-mode frequency by up to 10% for higher mass stars, depending on the parameters of the nuclear equation of state and how the mixed phase is constructed. The 𝑔-mode frequencies are well described by a linear scaling with the central lepton (or combined lepton and quark) fraction for nucleonic (hybrid) stars. Furthermore, our findings suggest that neutron stars with and without quarks are manifestly different with regards to their quasinormal 𝑔-mode spectrum, and may thus be distinguished from one another in future observations of gravitational waves from merging neutron stars.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

Probing Exotic Cross-Shell Interactions at N = 28 with Single-Neutron Transfer on 47 K

Here, we present the first measurement of the 47 K ⁡(𝑑, 𝑝⁢𝛾)⁢ 48 K transfer reaction, performed in inverse kinematics using a reaccelerated beam of 47 K. The level scheme of 48 K has been greatly extended, with nine new bound excited states identified and spectroscopic factors deduced. Uniquely, the 47 K ⁡(𝑑, 𝑝) reaction gives access to nuclear states that are sensitive to the interaction of protons and neutrons in the widely spaced 1⁢𝑠 and 𝑓⁡𝑝 orbitals, respectively. Detailed comparisons with SDPF-U and SDPF-MU shell-model calculations reveal a number of discrepancies between theory and experiment. Intriguingly, a systematic overestimation of spectroscopic factors and a poor reproduction of the energies for 1 − states suggests that the mixing between the 𝜋⁢𝑠$^1_{1/2}$⁢𝑑$^4_{3/2}$ and 𝜋⁢𝑠$^2_{1/2}$⁢𝑑$^3_{3/2}$ proton configurations in 48 K is not correctly described using current interactions, challenging our description of light nuclei around the 𝑁 = 28 island of inversion.

Paxman, Charlie J. [Univ. of Surrey, Guildford (Un↗
DOE OSTI2020

Factors Impacting Nuclear Energy Share in U.S. Energy Markets

The purpose of this report is to collate information and findings from recent studies conducted by national and international bodies/institutes to identify approaches for maintaining/enhancing the role of nuclear energy in the current and future energy mix of the United States. This report shows how nuclear generation grew quickly to provide 20% of U.S. electricity, sustaining that level for three decades without the benefit of new construction, but is now projected to decline going forward. Nuclear construction costs in the U.S. spiraled out of control, ending construction for two decades and the recent resumption of construction has continued the pattern of schedule delays and cost overruns. However, nuclear operations exhibited strong learning, achieving and sustaining the highest capacity factor of any electricity generation technology and license extensions and uprates have sustained nuclear market share. The share of nuclear energy in the U.S. electricity market is projected to decline by ~1/3rd over the next 30 years The report provides an overview of how the markets work in theory and in practice. It indicates how market deregulation and clean energy policies have created conditions where nuclear plants are being retired for economic rather than technical reasons. The report also shows how many of the markets do not in practice have free competition but instead have outcomes that are being determined more and more by policy instead of market forces. While electricity costs from existing nuclear plants are low, electricity from new builds is projected to be too expensive to be competitive head-to-head with natural gas, even for nth-of-a-kind costs. Wind and solar energy have enjoyed an extended period of sustained subsidy. This protected environment has resulted in a sustained reduction in plant level costs to the point that some of these Variable Renewable Energy (VRE) technologies are becoming competitive even if their direct subsidies are removed. But plant level costs underestimate total VRE costs which include a number of system-level externalities. The incremental system value of additional VRE capacity was shown to decline as market share increases, with solar value declining more quickly than wind. The report closes with examination of a possible future for nuclear generation as part of deep decarbonization of the electricity sector. This approach avoids direct competition with natural gas. The two options for achieving 100% decarbonization are to use only renewables or to use all zero emissions technologies, and the report shows the second approach is much less expensive than the first.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2022

Phenomenological R-Matrix parameterization of direct, doorway, and compound nuclear reactions [Slides]

The presented R-matrix formalism could improve evaluations of resolved resonance nuclear cross section data by parameterizing direct reaction processes via an orthonormal channel mixing matrix and doorway state processes. Together, they can parameterize direct-semidirect capture. A formal similarity among the R-, K-, T- matrix formalisms was leveraged to parameterize direct and doorway processes. The advantage of this R-matrix parameterization is that it is easily extensible due to its application of projection operators directly upon the (H-E) on p. 6.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

Study and improvement of the trigger system in ICARUS

In recent years, intriguing experimental neutrino anomalies have emerged. If confirmed, they could hint at the presence of additional sterile neutrino states playing in neutrino mixing. The Short-Baseline Neutrino project at Fermilab aims to delve into these anomalies, utilizing three Liquid Argon Time Projection Chamber detectors along the Booster Neutrino Beam. The SBND detector serves as nearby instruments, while MicroBooNE and ICARUS function as far detectors and also explore the NuMI beam off-axis. A relevant aspect in the functioning of all SBN detectors is the trigger system, that determines which interactions are recorded. In particular, in ICARUS, it relies on the synchronization of prompt signals from scintillation light within the LAr-TPC, detected by a system of Photo-Multiplier Tubes, with the proton beam’s spill extraction. The existing majority-based logic of the trigger system could potentially be enhanced through adder boards that sum analog signals from PMTs in groups of 15. This sum-based triggering might aid in identifying events near TPC walls, where light is abundant but captured by only a few PMTs, potentially bypassing the majority condition. Comprehensive tests have been performed to characterize these adder boards.

43 PARTICLE ACCELERATORS↗
DOE OSTI2025

Studies of the trigger performance of the ICARUS T600 detector at Fermilab

In recent years, experimental neutrino anomalies were reported: if confirmed, they could hint at the existence of additional sterile neutrino states participating in the mixing phenomenon. The future Short-Baseline Neutrino (SBN) project at Fermilab will pursue sterile neutrino searches, by exploiting three Liquid Argon (LAr) Time Projection Chamber (TPC) detectors located on-axis along the Booster Neutrino Beam (BNB). Aside from SBND and MicroBooNE, ICARUS will be the far detector and will also be interested by the NuMI beam (off-axis). The trigger system is a key component of the detector: it is based on the coincidence of prompt signals from scintillation light in the LAr-TPC (recorded by a system of PhotoMultiplier Tubes, PMTs) with the proton spill extraction of the beam. The present system exploits a majority-based logic and may be complemented by a trigger system based on adder boards, that add the analog signals of the PMTs in groups of 15. Triggering on the sum may help in identifying events closer to the TPC walls, in which there is plenty of light collected by few PMTs and for which the majority condition may not be satisfied. Many tests were carried out to characterize the adder boards, both on the hardware and software sides.

43 PARTICLE ACCELERATORS↗
DOE OSTI2024

Benefits and Challenges of California Offshore Wind Electricity: An Updated Assessment

Offshore wind (OSW) technology has recently been included in California’s plans to achieve 100% carbon-free electricity by 2045. As an emerging technology, many features of OSW are changing more rapidly than established renewable options and are shaped by local circumstances in unique ways that limit transferrable experiences globally. This paper fills a gap in the literature by providing an updated technological assessment of OSW in California to determine its viability and competitiveness in the state’s electricity generation mix to achieve its near-term energy and environmental goals. Through a critical synthesis and extrapolation of technical, social, and economic analyses, we identify several major improvements in its potential. First, we note that while estimates of OSW’s costs per MWh of installed capacity have generally documented and projected a long-term decline, recent technical, microeconomic, and macroeconomic factors have caused significant backsliding of this momentum. Second, we project that the potential dollar value benefits of OSW’s greenhouse gas reduction capabilities have increased by one to two orders of magnitude, primarily due to major upward revisions of the social cost of carbon. Several co-benefits, including enhanced reliability, economic growth, and environmental justice, look to be increasingly promising due to a combination of technological advances and policy initiatives. Despite these advancements, OSW continues to face several engineering and broader challenges. We assess the current status of these challenges, as well as current and future strategies to address them. We conclude that OSW is now overall an even more attractive electricity-generating option than at the beginning of this decade.

Rose, Adam (ORCID:0000000333477684)↗