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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 613 records · Page 34
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

The Role of Inner H ι Mass in Regulating the Scatter of the Mass–Metallicity Relation

We use 789 disk-like, star-forming galaxies (with 596 H ι detections) from H ι follow-up observations for the SDSS-IV MaNGA survey to study the possible role of inner H ι gas in causing secondary dependences in the mass–gas-phase metallicity relation. We use the gas-phase metallicity derived at the effective radii of the galaxies. We derive the inner H ι mass within the optical radius, but also use the total H ι mass and star formation rate (SFR) for a comparison. We confirm the anticorrelation between the total H ι mass and gas-phase metallicity at fixed stellar mass, but the anticorrelation is significantly strengthened when the total H ι mass is replaced by the inner H ι mass. Introducing a secondary relation with the inner H ι mass can produce a small but noticeable decrease (16%) in the scatter of the mass–gas-phase metallicity relation, in contrast to the negligible effect with the SFR. The correlation with the inner H ι mass is robust when using different diagnostics of metallicity, but the correlation with SFR is not. The correlation with the inner H ι mass becomes much weaker when the gas-phase metallicity is derived in the central region instead of at the effective radius. These results support the idea that the scatter in the mass–metallicity relation is regulated by gas accretion, and not directly by the SFR, and stress the importance of deriving the gas mass and the metallicity from roughly the same region. The new relation between inner H ι mass and gas-phase metallicity will provide new constraints for chemical and galaxy evolution models.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

Intermediate Yb valence in the Zintl phases Yb 14 MSb 11 (M=Zn,Mn,Mg): XANES, magnetism, and heat capacity

Yb 14 Mn Sb 11 is a magnetic Zintl compound as well as being one of the best high temperature p -type thermoelectric materials. According to the Zintl formalism, which defines intermetallic phases where cations and anions are valence satisfied, this structure type is nominally made up of 14 Yb 2 + , 1 MnSb 4 9 - , 1 Sb 3 7 - , and 4 Sb 3 - atoms. When Mn is replaced by Mg or Zn, the Zintl defined motifs become 13 Yb 2 + , 1 Yb 3 + , 1 (Mg, Zn) Sb 4 10 - , 1 Sb 3 7 - , and 4 Sb 3 - . The predicted existence of Yb 3 + based on simple electron counting rules of the Zintl formalism calls the Yb valence of these compounds into question. X-ray absorption near-edge structure, magnetic susceptibility, and specific heat measurements on single crystals of the three analogs show signatures of intermediate valence Yb behavior and in particular, reveal the heavy fermion nature of Yb 14 MgSb 11 . In these isostructural compounds, Yb can exhibit a variety of electronic configurations from intermediate ( M = Zn ), mostly 2+ ( M = Mn ), to 3+ ( M = Mg ). In all cases, there is a small amount of intermediate valency at the lowest temperatures. The amount of intermediate valency is constant for M = Mn , Mg and temperature dependent for M = Zn . The evolution of the Yb valence correlated to the transport properties of these phases is highlighted. The presence of Yb in this structure type allows for fine tuning of the carrier concentration and thereby the possibility of optimized thermoelectric properties along with unique magnetic phenomena.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Correlated X‐Ray and Electron Microscopies of a Single Biphasic GaAs Nanowire

Engineering the properties of semiconductors by changing their crystalline phase is a technologically and economically relevant alternative to doping using foreign elements, with strong potential for photonic and electronic applications. Although major advances have been reported recently for crystal‐phase engineering of III‐V and group IV semiconductor nanowires, interfacing two mismatched crystalline phases in a nanostructure induces several deformation mechanisms, which remain largely unexplored. Here, using state‐of‐the‐art synchrotron X‐ray nanobeam diffraction and transmission electron microscopy, subtle twisting and bending is unveiled within an individual GaAs nanowire containing cubic and hexagonal segments. Their role is discussed in accommodating the inter‐reticular spacing fluctuations, and their variations are correlated to the nanoscale phase distribution and to the effect of the NW support. This study brings direct evidence of a complex combination of deformation mechanisms in biphasic nanowires, which opens a new path to tune the nanowire properties with appealing perspectives for device engineering in nanophotonics and nanomechanics.

III-V semiconductors↗
DOE OSTI2024

Resolving length-scale-dependent transient disorder through an ultrafast phase transition

Abstract Material functionality can be strongly determined by structure extending only over nanoscale distances. The pair distribution function presents an opportunity for structural studies beyond idealized crystal models and to investigate structure over varying length scales. Applying this method with ultrafast time resolution has the potential to similarly disrupt the study of structural dynamics and phase transitions. Here we demonstrate such a measurement of CuIr 2 S 4 optically pumped from its low-temperature Ir-dimerized phase. Dimers are optically suppressed without spatial correlation, generating a structure whose level of disorder strongly depends on the length scale. The redevelopment of structural ordering over tens of picoseconds is directly tracked over both space and time as a transient state is approached. This measurement demonstrates the crucial role of local structure and disorder in non-equilibrium processes as well as the feasibility of accessing this information with state-of-the-art XFEL facilities.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

The interplay between spatial and heliconical orientational order in twist-bend nematic materials

The helical pitch formed by organic molecules, such as the α-helix of proteins, usually requires hydrogen bonding between chiral units and long-range positional order. It was recently found that certain liquid crystal oligomers can have a twist-bend nematic (NTB) phase with nanoscale heliconical structure without hydrogen bonding, molecular chirality or positional order. To understand the nature of this unique structure, here we present hard and resonant tender X-ray scattering studies of two novel sulfur containing dimer materials. We simultaneously measure the temperature dependences of the helical pitch and the correlation length of both the helical and positional order. In addition to an unexpected strong variation of the pitch with the length of the spacer connecting the monomer units, we find that at the transition to the NTB phase the positional correlation length drops. Additionally, the helical structure was found not only in the NTB phase but observed even in the upper range of a smectic phase that forms just below the NTB state. The coexistence of smectic layering and the heliconical order indicates a layered (SmATB) phase wherein the rigid units of the dimers are tilted with respect to the smectic layer normal in order to accommodate the bent conformation of the dimers and the tilt direction rotates along the heliconical axis.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

PipeSight: A High-Performance Computing Platform for Pipeline Integrity Management

The Phase I feasibility study completed as part of this project has led to a number of innovative technologies being developed and has laid the foundation for a successful Phase II effort to commercialize a platform for managing the integrity of pipelines for the damage mechanisms of the new, hybrid-energy based economy. To ground the development efforts and direction of the project, an extensive market research and customer discovery effort was undertaken early in Phase I. Through this effort, a number of pipeline owners and operators were interviewed, and the following key findings were discovered about the pipeline industry: • Small pipeline operators do not have the central engineering groups necessary to perform their own independent analysis of inspection data, but instead rely on summarized tally sheets provided to them by inspection service providers. • The time it takes to go from an inspection to a completed engineering assessment, even for small segments of pipeline, can take anywhere from 30-120 days. During this delay, critical threats can (and have been known to) cause failures. • Uncertainty is often not accounted for in the assessment of pipeline integrity. The tally sheets provided by third-party service providers are almost always deterministic in nature, identifying threats that present a concern only to the current (not the future) integrity of the pipeline. • It is uncommon to apply the latest technologies to perform advanced assessments of damaged pipelines. There is a desire to use more advanced analysis capabilities to assess threats. Many pipeline operators indicated that they would often excavate a pipeline to perform an inspection and find that the damage was not as bad as they anticipated, thus using limited resources unnecessarily. Companies are not consistent in their use of inspection data to determine corrosion rates, and those that do only calculate deterministic corrosion rates. • The industry has prominently relied on time-based inspections but has recently started to transition to risk-based inspections. However, there appears to be no uniform guidance on how to do so while properly accounting for all sources of uncertainty. • Companies are not storing inspection data in a manner that allows for the ready determination of temporal trends. • Predictive maintenance principles and practices are beginning to be used by early adopters • Some pipelines are being re-purposed to transport different process fluids than they were designed for, e.g., H 2 and CO 2 rich process streams to serve the new hybrid-energy based economy, which are presenting new integrity concerns for the existing pipeline network that crisscrosses the United States. As a result of these discoveries, we were able to target the development efforts in Phase I to best serve the needs of the industry. In Phase I, we developed a way to correlate multiple large-scale scans of the pipeline to determine a probabilistic corrosion rate that accounts for all sources of error and uncertainty in the inspection process. This probabilistic corrosion rate can be used to predict the future thickness distribution of the pipe wall. We demonstrate how this analysis may be performed in an analytical fashion and has been implemented in such a manner that it can be readily distributed using GPU computing through integration of the Kokkos programming model. We also make a very novel extension of the analytical corrosion rate model to Bayesian Networks (an explainable AI technique) that can account for non-parametric distributions of corrosion rates. With the predictions made above for the probabilistic corrosion rate and corresponding future distribution of the pipe wall thickness, we can assess the integrity of the pipeline through the use of a probabilistic engineering assessment. We developed a novel screening data analysis approach that can rapidly identify ‘hotspots’ (local thin areas) where the integrity of the pipeline is a concern. Once more, we implemented this screening approach in C++ to leverage GPU computing via the Kokkos programming model. After the critical hotspots are identified, we developed a program that can automatically generate an advanced finite element model of the damaged regions. Since the number of damaged regions that require advanced analysis can number in the thousands, we integrated an open-source container-native workflow engine for orchestrating parallel jobs on the cloud. Initially, these advanced numerical models were only designed to account for loading due to internal pressure. However, in a slight pivot from the initial Phase I proposal, we developed a complete pipe stress analysis program (called Simflex) which can simulate the complete pipeline and its response to thermal expansion, pressure, thermal bowing, weight, wind, earthquake, support displacement, support friction and external forces. This pipe stress analysis program was written generically, to handle any piping system, but contains the features needed to model long pipelines (i.e., it incorporates a model for soil mechanics and can account for the nonlinear boundary conditions necessary to simulate long underground pipelines). This pipe stress analysis program can simulate any segment of the pipeline (simple or complex) under any set of conditions and loads, to determine the supplemental loads (axial forces and bending moments) at the location of damage. This enables the most accurate state of stress to be accounted for in the pipeline, which can prove critical when evaluating the integrity of a damaged region. In the process of developing the technologies to perform the integrity assessment of the pipeline, we also extended one of the industry standard approaches for performing the assessment of local thin areas that extend more in the circumferential direction than the longitudinal direction of the pipeline. This approach was presented to the API 579-1/AS ME FFS-1 steering committee in November 2021 for consideration in the next edition of the industry standard for Fitness-For-Service (expected to be released in 2023). To help pipeline operators make decisions with the results on any integrity assessment, we developed a new approach to the life-cycle management of pipelines which uses a Bayesian Decision Network. The network is designed to help pipeline operators plan and prioritize inspection activities and ultimately make smarter, more cost-effective decisions. The Bayesian approach accounts for all sources of uncertainty and carries them through to the final optimal decisions, providing a probabilistic framework for optimizing inspection intervals. The proof-of-concept networks developed in the feasibility study are complete, verified, and are focused on a subset of the pipeline. To expand this novel approach to the scale necessary for an entire network of pipelines in Phase II, we will leverage the DOE-funded Bengi solver for industrial-scale decision making with Bayesian Networks [22]. Once implemented, we will be able to provide the pipeline industry with a much-needed tool for optimal inspection planning using truly explainable artificial intelligence (XAI). To handle all of these advanced capabilities into a cloud-based platform, the architecture of the Equity Engineering Cloud (EEC) was extended to include Argo Workflows, a framework capable of distributing and managing a massive number of jobs that consume their own resources, such that thousands of serial finite element simulations can be run in parallel. As part of this substantial undertaking, we also integrated Argo Continuous Delivery (CD) into the EEC, to aid with the rapid prototyping and iterations that will be imperative to the success of the PipeSight platform’s Agile development process in Phase II. As part of the pipe stress analysis program, we also developed a custom visualizer that leverages the DOE-funded VTK visualization library. We added custom contouring capabilities and a means for interacting visually with both the inputs and outputs of the pipe stress analysis program. We also developed routines for automating the post-processing of the finite element simulations to determine if any failure criteria are met and to visualize the deformations, stresses and strains in ParaView using the exodus II file format (a subset of netCDF).

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2020

Phase stability and mechanical properties of wire + arc additively manufactured H13 tool steel at elevated temperatures

Wire + arc additive manufacturing (WAAM) is considered an innovative technology that can change the manufacturing landscape in the near future. WAAM offers the benefits of inexpensive initial system setup and a high deposition rate for fabricating medium- and large-sized parts such as die-casting tools. Here, AISI H13 tool steel, a popular die-casting tool metal, is manufactured by cold metal transfer (CMT)-based WAAM and is then comprehensively analyzed for its microstructural and mechanical properties. Location-dependent phase combinations are observed, which could be explained by nonequilibrium thermal cycles that resulted from the layer-by-layer stacking mechanism used in WAAM. In addition, remelting and reheating of the layers reduces welding anomalies (e.g., pores and voids). The metallurgical characteristics of the H13 strongly correlate with the mechanical properties. The combinations of phases at different locations of the additively manufactured part exhibit a periodic microhardness profile. Martensite, Retained Austenite, Ferrite, and Carbide phases are found in combination at different locations of the part based on the part’s temperature distribution during additive deposition. Moreover, the tensile properties at elevated temperatures (23 °C, 300 °C, and 600 °C) are comparable to those from other WAAM and additive manufacturing (AM) processes. The X-ray diffraction results verify that the microstructural stability of the fabricated parts at high temperatures would allow them to be used in high temperatures.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Visualizing delocalized correlated electronic states in twisted double bilayer graphene

Abstract The discovery of interaction-driven insulating and superconducting phases in moiré van der Waals heterostructures has sparked considerable interest in understanding the novel correlated physics of these systems. While a significant number of studies have focused on twisted bilayer graphene, correlated insulating states and a superconductivity-like transition up to 12 K have been reported in recent transport measurements of twisted double bilayer graphene. Here we present a scanning tunneling microscopy and spectroscopy study of gate-tunable twisted double bilayer graphene devices. We observe splitting of the van Hove singularity peak by ~20 meV at half-filling of the conduction flat band, with a corresponding reduction of the local density of states at the Fermi level. By mapping the tunneling differential conductance we show that this correlated system exhibits energetically split states that are spatially delocalized throughout the different regions in the moiré unit cell, inconsistent with order originating solely from onsite Coulomb repulsion within strongly-localized orbitals. We have performed self-consistent Hartree-Fock calculations that suggest exchange-driven spontaneous symmetry breaking in the degenerate conduction flat band is the origin of the observed correlated state. Our results provide new insight into the nature of electron-electron interactions in twisted double bilayer graphene and related moiré systems.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

La 2 ⁢O 3 ⁢Mn 2 ⁢Se 2 : A correlated insulating layered d-wave altermagnet

Altermagnets represent a new class of magnetic phases without net magnetization, invariant under a combination of rotation and time reversal. Unlike conventional collinear antiferromagnets (AFM), altermagnets could lead to new correlated states and important material properties deriving from their nonrelativistic spin-split band structure. Indeed, they serve as the magnetic analogue of unconventional superconductors and can yield spin-polarized electrical currents in the absence of external magnetic fields, making them promising candidates for next-generation spintronics. Here, we report altermagnetism in the correlated insulator, magnetically ordered tetragonal oxychalcogenide, L⁢a 2 ⁢O 3⁢ M⁢n 2 ⁢S⁢e 2 . Symmetry analysis reveals a 𝑑 𝑥 2 −𝑦 2 -wave-like spin-momentum locking arising from the M⁢n 2 ⁢O Lieb lattice, supported by density functional theory (DFT) calculations. Magnetic measurements confirm the AFM transition below ∼166K while neutron pair distribution function analysis reveals a 2D short-range magnetic order that persists above the Néel temperature. Single crystals are grown and characterized using x-ray diffraction, optical and electron microscopy, and micro-Raman spectroscopy to confirm the crystal structure, stoichiometry, and uniformity. Furthermore, our findings establish L⁢a 2⁢ O 3 ⁢M⁢n 2⁢ S⁢e 2 as a model altermagnetic system realized on a Lieb lattice.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Titanium and chromium isotopic compositions of calcium-aluminum-rich inclusions: Implications for the sources of isotopic anomalies and the formation of distinct isotopic reservoirs in the early Solar System

As the earliest-dated solids in our Solar System, calcium-aluminum-rich inclusions (CAIs) provide a record of their formation environment near the young Sun and hold clues to the formation of planetary-scale isotopic reservoirs in the solar protoplanetary disk. Although CAIs from several CV, CK, CM, CO, and ordinary chondrites have been analyzed previously for their Ti isotopic compositions, CAIs from just three CV chondrites have been analyzed for their Cr isotopic compositions, and only a handful of CAIs have been measured for both their Ti and Cr isotopic compositions. We report mass-independent Ti and Cr isotopic anomalies in several CAIs from CV and CK chondrites; this is the first report of the Cr isotopic composition of a CAI from a CK chondrite. With this data, we aim to better constrain the compositional range of CAIs in ε 50 Ti versus ε 54 Cr space, thereby facilitating the isotopic characterization of the material inherited by the solar protoplanetary disk and the role of CAIs in the formation of distinct planetary-scale isotopic reservoirs in our early Solar System. The narrow range in isotopic anomalies in CAIs when compared to other early-formed refractory inclusions such as platy hibonite crystals (PLACs) and spinel-hibonite inclusions (SHIBs) suggests that CAIs record the mixing of these precursor materials and the averaging of their larger isotopic anomalies. The isotopic composition of CAIs is therefore likely the result of a combination of factors, including mixing of material inherited from their formation region, heterogeneous carrier phase distribution, and thermal processing in the disk. The ε 50 Ti and ε 54 Cr isotopic compositions of CAIs are not correlated, further demonstrating that these isotopic anomalies have different carrier phases. The Ti and Cr isotopic compositions of CAIs additionally show that CAIs alone cannot be responsible for the compositional difference between the non-carbonaceous chondritic (NC) and carbonaceous chondritic (CC) isotopic reservoirs but nevertheless do play a role in the formation of these large-scale isotopic reservoirs in the early Solar System.

58 GEOSCIENCES↗
DOE OSTI2025

X-ray-diffraction and electrical-transport imaging of superconducting superhydride (La,Y)H 10

Understanding how microscopic structural domains govern macroscopic electronic properties is central to advancing hydride superconductors, yet such correlations remain poorly resolved under pressure. We report the synthesis and characterization of (La 0.9 Y 0.1 )H 10 superhydrides exhibiting coexisting cubic $Fm\bar{3}m$ and $P6_3/mmc$ hexagonal clathrate phases observed over the pressure range from 168 GPa down to 136 GPa. Using synchrotron-based X-ray diffraction imaging at the upgraded Advanced Photon Source, we spatially resolved μm-scale distributions of these phases, revealing structural inhomogeneity across the sample. Four-probe resistance measurements confirmed superconductivity with two distinct transitions: an onset at 244 K associated with the cubic phase and a second near 220 K linked to the hexagonal phase. Notably, resistance profiles collected from multiple current and voltage permutations showed variations in transition width and onset temperature that correlated with the spatial phase distribution. These findings demonstrate a direct connection between local structural domains and superconducting behavior.

Materials science↗
DOE OSTI2023

Measurement of G-phase volume fraction and number density in duplex stainless steels using transmission electron microscopy

Duplex stainless steels (DSS) have a high toughness and strength due the presence of both austenitic and ferritic phases. These alloys have had limited use in power production applications due to thermal embrittlement caused by spinodal decomposition and development of G-phase precipitates in the ferrite. Lean grade DSS alloys (e.g., 2101, 2003) may offer improved thermal stability due to the reduction of Cr- and Ni-equivalent elements when compared to standard grade compositions (e.g., 2205, 2209). The abundance of the G-phase was measured in five duplex stainless steels, three wrought alloys (2101, 2003, 2205) and their matching filler metals (2101-w, 2209-w), after aging at 427 °C for 1000 h and 10,000 h. The G-phase volume fraction, number density, size, and precipitate spacing were found using quantitative analysis of transmission electron microscopy dark field images and the composition of G-phase precipitates on other clusters were characterized with atom probe tomography (APT). In the welded alloys, the G-phase was found to develop rapidly, relative to the wrought material. A positive correlation was found between the nickel equivalent composition of the alloy and the G-phase volume fraction. The alloys 2205, 2209, and 2101-w, which are higher in Cr and Ni, all showed significant G-phase precipitation, further strengthening the hypothesis that lean grade DSS alloys are more thermally stable against precipitation in the ferrite. Electron diffraction showed a secondary phase present in the 2101 wrought alloy at 10,000 h, but it was not crystallographically consistent with the G-phase; APT showed the presence of nanoclusters rich in both nickel and copper for this alloy. In conclusion, no secondary phases or clusters were found in 2003 after 10,000 h of aging, so it may be a candidate alloy for applications that require long-life times at high operating temperatures.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Investigation of Site Amplifications Using Ambient-Noise-Derived Shallow Velocity Structures Under a Dense Array in Oklahoma

The shear-wave velocity (V S ) structure plays an important role in characterizing site amplification. The Large-n Seismic Survey in Oklahoma (LASSO; 1820 stations) revealed large vertical ground-motion variability in a 25 km × 32 km area in northern Oklahoma. The LASSO array has a relatively simple and flat topography, typical in a sedimentary basin environment in the central United States. In this study, we use the dense array to investigate the velocity structure under the LASSO array and how vertical ground motions relate to the shallow-to-deep structures. We extract the fundamental-mode Rayleigh wave by cross-correlating one month of ambient noise (0.7–5 Hz). We use double-beamforming to measure the group and phase velocities and anisotropy. By jointly inverting the group and phase velocities, we obtain the V S structure. Here, we observe correlations between V S at depths of 0.1–1.5 km and vertical ground motions using sites on the stiffer Permian formations. The shallow Quaternary alluvium and terrace deposits can amplify vertical ground motions by a factor of 2–4.5 between 2 and 25 Hz and attenuate signals above 25 Hz. We use 1D V S profiles to simulate the SV-wave transfer functions. An average V S of 250 m/s in the upper 20–40 m may cause the observed amplification between 2 and 40 Hz. V S estimated by topographic slopes cannot predict the relative amplification. Our results highlight the large variability of site-dependent ground motion in a small local region and the importance of characterizing shallow structures to estimate seismic hazards. Small thickness variations of the shallow formation can significantly change the resonance amplitude and frequency, which likely reduces the coherency of the Rayleigh waves extracted from ambient noise.

Chang, Hilary [Massachusetts Inst. of Technology (↗
DOE OSTI2022

Exploring the Origin of Anionic Redox Activity in Super Li-Rich Iron Oxide-Based High-Energy-Density Cathode Materials

Super alkali-rich materials (alkali:transition metal ratio of ≥2:1), such as Li 5 FeO 4 , exhibit the potential to realize anionic redox upon deep delithiation. Li 5 FeO 4 was shown to undergo reversible cycling between Li 4 FeO 3.5 and Li 3 FeO 3.5 with combined cation/anion redox, a remarkable capacity of 189 mAh/g, and no O 2 release. However, the impact of phase transformations on the reaction thermodynamics and the correlation between the structural changes and reaction reversibility remain unclear. In this study, we use first-principles calculations to examine the delithiation and (re)lithiation reactions of Li 5 FeO 4 . We show that the experimentally observed charge and discharge processes go through non-equilibrium pathways. Upon delithiation, the compound undergoes a phase transformation from Li 5 FeO 4 , with tetrahedrally coordinated (T d ) Fe ions, to a delithiated disordered rocksalt structure, with octahedral (O h ) Fe ions. Fe-ion migration has an asymmetric kinetic barrier that makes T d → O h migration facile, whereas the reverse process has a much larger barrier, explaining the difficulties in reaction reversibility. We further elucidate the transition metal and O redox sequences during the charge cycle and identify the complex electrochemistry associated with the dual participation of cationic redox (Fe 3+ /Fe 4+ ) and anionic redox (O 2– /O – /O o ). Armed with this knowledge, we conduct high-throughput screening of known alkali-rich transition metal oxides by evaluating their potential to enable reversible anionic redox, with multiple candidates proposed for further experimental trials. Furthermore, our work provides a useful guide for the further development of super alkali-rich anionic-redox-active electrodes for high-energy-density batteries.

25 ENERGY STORAGE↗
DOE OSTI2020

Validation of Numerical Models of the Offshore Wind Turbine From the Alpha Ventus Wind Farm Against Full-Scale Measurements Within OC5 Phase III

The main objective of the Offshore Code Comparison Collaboration Continuation, with Correlation (OC5) project is validation of aero-hydro-servo-elastic simulation tools for offshore wind turbines (OWTs) through comparison of simulated results to the response data of physical systems. Phase III of the OC5 project validates OWT models against the measurements recorded on a Senvion 5M wind turbine supported by the OWEC Quattropod from the alpha ventus offshore wind farm. The following operating conditions of the wind turbine were chosen for the validation: (1) idling below the cut-in wind speed, (2) rotor-nacelle assembly (RNA) rotation maneuver below the cut-in wind speed, (3) power production below and above the rated wind speed, and (4) shutdown. A number of validation load cases were defined based on these operating conditions. The following measurements were used for validation: (1) strains and accelerations recorded on the support structure and (2) pitch, yaw, and azimuth angles, generator speed, and electrical power recorded from the RNA. Strains were not directly available from the majority of the OWT simulation tools; therefore, strains were calculated based on out-of-plane bending moments, axial forces, and cross-sectional properties of the structural members. The simulation results and measurements were compared in terms of time series, discrete Fourier transforms, power spectral densities, and probability density functions of strains and accelerometers. A good match was achieved between the measurements and models setup by OC5 Phase III participants.

17 WIND ENERGY↗
DOE OSTI2021

Modeling swelling behavior of hydrogels in aqueous organic solvents

Hydrogel, a three-dimensional elastic structure of cross-linked polymer chains, swells or deswells when immersed in aqueous organic solutions. The swelling of hydrogels depends on temperature, solvent composition, and hydrogel structure as the thermodynamic driving forces for hydrogel swelling are due to solvent – hydrogel interactions and expansion of elastic network. Here in this work, polymer Nonrandom Two-Liquid activity coefficient model is used to account for the solvent – hydrogel interactions and a semi-empirical expression for rubber elasticity is used to describe the expansion of elastic network. The model successfully correlates data for both swelling and equilibrium phase compositions for n-isopropyl acrylamide hydrogels in water – ethanol, water – acetone, water – n-butanol, and water – methyl isobutyl ketone mixed solvents.

42 ENGINEERING↗
DOE OSTI2021

Tunable structural, morphological and optical properties of undoped, Mn, Ni and Ag-doped CuInS 2 thin films prepared by AACVD

The preparation of high-quality copper indium sulphide, CuInS 2 photo-absorber material with tunable properties for efficient, low-cost, thin film solar cells using scalable methods remains a challenge. In order to address this, high quality off-stoichiometric undoped and Mn, Ni and Ag-doped CuInS 2 (CIS) thin films have been deposited onto glass substrates by aerosol-assisted chemical vapour deposition (AACVD) using metal diethyldithiocarbamate precursors at temperatures of 350, 400 and 450 °C. Data from powder X-ray diffraction (p-XRD), Raman spectroscopy and scanning electron microscopy-energy dispersive X-ray spectroscopy (SEM-EDS) suggest a correlation of morphology and composition of tetragonal phase (chalcopyrite and copper-gold-type) sulphur-deficient microcrystalline CIS thin films. For undoped thin films, near-infrared optical absorption and emission with tunable band gap between 1.32 and 1.42 eV are likely associated with donor-acceptor pairs involving deep or shallow electronic states such as sulphur vacancies (V S •• ), indium-copper anti-sites (In Cu •• ) and indium interstitials (In i ••• ) as donors and copper vacancies (V Cu ') as acceptors. Whilst Mn-doped thin films exhibit minimal tunable properties, Ni and Ag-doped films exhibit tunable morphology, composition and near-infrared absorption for small dopant content. Here, though further studies are required to explore the defect chemistry, these results show the utility of AACVD in tuning structural, morphological and optical properties of undoped, Mn, Ni and Ag-doped CIS thin films.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Coupled deep-mantle carbon-water cycle: Evidence from lower-mantle diamonds

Diamonds form in a variety of environments between subducted crust, lithospheric and deep mantle. Recently, deep source diamonds with inclusions of the high-pressure H 2 O-phase ice-VII were discovered. By correlating the pressures of ice-VII inclusions with those of other high-pressure inclusions, we assess quantitatively the pressures and temperatures of their entrapment. We show that the ice-VII-bearing diamonds formed at depths down to 800 ± 60 km but at temperatures 200–500 K below average mantle temperature that match the pressure-temperature conditions of decomposing dense hydrous mantle silicates. Furthermore, our work presents strong evidence for coupled recycling of water and carbon in the deep mantle based on natural samples.

58 GEOSCIENCES↗