SEARCH · Engineering Papers

Results for “Julia”

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.

SourceResearch connectionFrom yearThrough year

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 109 records · Page 6

All sources NASA NTRS DOE OSTI

DOE OSTI2025

Fabricating Silver Nanowire–IZO Composite Transparent Conducting Electrodes at Roll-to-Roll Speed for Perovskite Solar Cells

This study addresses the challenges of efficient, large-scale production of flexible transparent conducting electrodes (TCEs). We fabricate TCEs on polyethylene terephthalate (PET) substrates using a high-speed roll-to-roll (R2R) compatible method that combines gravure printing and photonic curing. The hybrid TCEs consist of Ag metal bus lines (Ag MBLs) coated with silver nanowires (AgNWs) and indium zinc oxide (IZO) layers. All materials are solutions deposited at speeds exceeding 10 m/min using gravure printing. We conduct a systematic study to optimize coating parameters and tune solvent composition to achieve a uniform AgNW network. The entire stack undergoes photonic curing, a low-energy annealing method that can be completed at high speeds and will not damage the plastic substrates. The resulting hybrid TCEs exhibit a transmittance of 92% averaged from 400 nm to 1100 nm and a sheet resistance of 11 Ω/sq. Mechanical durability is tested by bending the hybrid TCEs to a strain of 1% for 2000 cycles. The results show a minimal increase (<5%) in resistance. The high-throughput potential is established by showing that each hybrid TCE fabrication step can be completed at 30 m/min. We further fabricate methylammonium lead iodide solar cells to demonstrate the practical use of these TCEs, achieving an average power conversion efficiency (PCE) of 13%. The high-performance hybrid TCEs produced using R2R-compatible processes show potential as a viable choice for replacing vacuum-deposited indium tin oxide films on PET.

14 SOLAR ENERGY↗

DOE OSTI2025

Propagating information content: an example with advection

The mathematical algorithm to derive geophysical information from remote sensing observations is called a retrieval. The mathematics of many retrieval problems are ill-posed, and thus a priori information is used to help constrain the derived geophysical variable to realistic values. One quantity of interest, therefore, is the information content of the observation. Perfect information content in the observation would be achieved if the retrieval were able to capture any perturbation in the desired geophysical variable with the proper magnitude. Many new data products can be derived by combining geophysical variables retrieved from multiple different remote sensors. This paper explores, for the first time, how to derive the information content of these derived products. The approach uses traditional error propagation techniques to derive the uncertainty of the derived field twice, both when the observations are used in the retrieval and also when only the a priori information from each remote sensor is propagated. These two uncertainties are then used to provide an estimate of the information content of the derived geophysical variable. This study demonstrates how to propagate the uncertainties from six different instruments to provide the information content for water vapor and temperature advection. A multi-month analysis demonstrates that, in a mean sense, the information content for temperature advection is nearly unity for all heights below 700 m while, the information content for water vapor advection is somewhat more variable but still larger than 0.6 in the convective boundary layer.

Turner, David D. [National Oceanic and Atmospheric↗

NASA NTRS2019

Global Carbon Budget 2019

Accurate assessment of anthropogenic carbon dioxide (CO2) emissions and their redistribution among the atmosphere, ocean, and terrestrial biosphere – the “global carbon budget” – is important to better understand the global carbon cycle, support the development of climate policies, and project future climate change. Here we describe data sets and methodology to quantify the five major components of the global carbon budget and their uncertainties. Fossil CO2 emissions (E(FF)) are based on energy statistics and cement production data, while emissions from land use change (E(LUC)), mainly deforestation, are based on land use and land use change data and bookkeeping models. Atmospheric CO2 concentration is measured directly and its growth rate (G(ATM)) is computed from the annual changes in concentration. The ocean CO2 sink (S(OCEAN)) and terrestrial CO2 sink (S(LAND)) are estimated with global process models constrained by observations. The resulting carbon budget imbalance (B(IM)), the difference between the estimated total emissions and the estimated changes in the atmosphere, ocean, and terrestrial biosphere, is a measure of imperfect data and understanding of the contemporary carbon cycle. All uncertainties are reported as ±1σ. For the last decade available (2009–2018), E(FF) was 9.5±0.5 GtC/yr, E(LUC) 1.5±0.7 GtC/yr, G(ATM) 4.9±0.02 GtC/yr (2.3±0.01 ppm/yr), S(OCEAN) 2.5±0.6 GtC/yr, and S(LAND) 3.2±0.6 GtC/yr, with a budget imbalance B(IM) of 0.4 GtC/yr indicating overestimated emissions and/or underestimated sinks. For the year 2018 alone, the growth in E(FF) was about 2.1 % and fossil emissions increased to 10.0±0.5 GtC/yr, reaching 10 GtC/yr for the first time in history, E(LUC) was 1.5±0.7 GtC/yr, for total anthropogenic CO2 emissions of 11.5±0.9 GtC/yr (42.5±3.3 GtCO2). Also for 2018, G(ATM) was 5.1±0.2 GtC/yr (2.4±0.1 ppm/yr), S(OCEAN) was 2.6±0.6 GtC/yr, and S(LAND) was 3.5±0.7 GtC/yr, with a B(IM) of 0.3 GtC. The global atmospheric CO2 concentration reached 407.38±0.1 ppm averaged over 2018. For 2019, preliminary data for the first 6–10 months indicate a reduced growth in E(FF) of +0.6 % (range of −0.2 % to 1.5 %) based on national emissions projections for China, the USA, the EU, and India and projections of gross domestic product corrected for recent changes in the carbon intensity of the economy for the rest of the world. Overall, the mean and trend in the five components of the global carbon budget are consistently estimated over the period 1959–2018, but discrepancies of up to 1 GtC/yr persist for the representation of semi-decadal variability in CO2 fluxes. A detailed comparison among individual estimates and the introduction of a broad range of observations shows (1) no consensus in the mean and trend in land use change emissions over the last decade, (2) a persistent low agreement between the different methods on the magnitude of the land CO2 flux in the northern extra-tropics, and (3) an apparent underestimation of the CO2 variability by ocean models outside the tropics. This living data update documents changes in the methods and data sets used in this new global carbon budget and the progress in understanding of the global carbon cycle compared with previous publications of this data set (Le Quéré et al., 2018a, b, 2016, 2015a, b, 2014, 2013).

global carbon budget 2019↗

NASA NTRS2021

Mid-Pliocene Atlantic Meridional Overturning Circulation simulated in PlioMIP2

In the Pliocene Model Intercomparison Project Phase 2 (PlioMIP2), coupled climate models have been used to simulate an interglacial climate during the mid-Piacenzian warm period (mPWP; 3.264 to 3.025 Ma). Here, we compare the Atlantic Meridional Overturning Circulation (AMOC), poleward ocean heat transport and sea surface warming in the Atlantic simulated with these models. In PlioMIP2, all models simulate an intensified mid-Pliocene AMOC. However, there is no consistent response in the simulated Atlantic ocean heat transport nor in the depth of the Atlantic overturning cell. The models show a large spread in the simulated AMOC maximum, the Atlantic ocean heat transport and the surface warming in the North Atlantic. Although a few models simulate a surface warming of ~8–12°C in the North Atlantic, similar to the reconstruction from Pliocene Research, Interpretation and Synoptic Mapping (PRISM) version 4, most models appear to underestimate this warming. The large model spread and model–data discrepancies in the PlioMIP2 ensemble do not support the hypothesis that an intensification of the AMOC, together with an increase in northward ocean heat transport, is the dominant mechanism for the mid-Pliocene warm climate over the North Atlantic.

Pliocene Model Intercomparison Project Phase 2 (Pl↗

NASA NTRS2021

Modelled land use and land cover change emissions – a spatio-temporal comparison of different approaches

Quantifying the net carbon flux from land use and land cover changes (fLULCC) is critical for understanding the global carbon cycle and, hence, to support climate change mitigation. However, large-scale fLULCC is not directly measurable and has to be inferred from models instead, such as semi-empirical bookkeeping models and process-based dynamic global vegetation models (DGVMs). By definition, fLULCC estimates are not directly comparable between these two different model types. As an important example, DGVM-based fLULCC in the annual global carbon budgets is estimated under transient environmental forcing and includes the so-called loss of additional sink capacity (LASC). The LASC results from the impact of environmental changes on land carbon storage potential of managed land compared to potential vegetation and accumulates over time, which is not captured in bookkeeping models. The fLULCC from transient DGVM simulations, thus, strongly depends on the timing of land use and land cover changes mainly because LASC accumulation is cut off at the end of the simulated period. To estimate the LASC, the fLULCC from pre-industrial DGVM simulations, which is independent of changing environmental conditions, can be used. Additionally, DGVMs using constant present-day environmental forcing enable an approximation of bookkeeping estimates. Here, we analyse these three DGVM-derived fLULCC estimations (under transient, pre-industrial, and present-day forcing) for 12 models within 18 regions and quantify their differences as well as climate- and CO2-induced components and compare them to bookkeeping estimates. Averaged across the models, we find a global fLULCC (under transient conditions) of 2.0±0.6 PgC/yr for 2009–2018, of which ∼40 % are attributable to the LASC (0.8±0.3 PgC/yr). From 1850 onward, the fLULCC accumulated to 189±56 PgC with 40±15 PgC from the LASC. Around 1960, the accumulating nature of the LASC causes global transient fLULCC estimates to exceed estimates under present-day conditions, despite generally increased carbon stocks in the latter. Regional hotspots of high cumulative and annual LASC values are found in the USA, China, Brazil, equatorial Africa, and Southeast Asia, mainly due to deforestation for cropland. Distinct negative LASC estimates in Europe (early reforestation) and from 2000 onward in the Ukraine (recultivation of post-Soviet abandoned agricultural land), indicate that fLULCC estimates in these regions are lower in transient DGVM compared to bookkeeping approaches. Our study unravels the strong dependence of fLULCC estimates on the time a certain land use and land cover change event happened to occur and on the chosen time period for the forcing of environmental conditions in the underlying simulations. We argue for an approach that provides an accounting of the fLULCC that is more robust against these choices, for example by estimating a mean DGVM ensemble fLULCC and LASC for a defined reference period and homogeneous environmental changes (CO2 only).

land use and land cover change↗

NASA NTRSDate not supplied

Chesapeake Bay Water Resources: Examining Turbidity and Sediment Dynamics in the Chesapeake Bay

An increase in total suspended sediment (TSS) concentrations and turbidity have contributed to poor water quality in the Chesapeake Bay since the 1970s. Although turbidity and TSS have been moderately improving over the past few decades, poor water quality is detrimental to the Chesapeake Bay’s ecosystems and the surrounding watersheds. The Summer 2022 Chesapeake Bay Water Resources project observed sediment dynamics and turbidity in the York River watershed using remote sensing tools, models, and Earth observations including NASA and United States Geological Survey’s (USGS) Landsat satellite series, NASA DEVELOP’s Optical Reef Coastal Area Assessment Tool 2.0 (ORCAA), and Soil and Water Assessment Tool (SWAT). The collaborators on this project were the Chesapeake Bay National Estuarine Research Reserve (CBNERR), Group on Earth Observations (GEO) AquaWatch, the Committee on Earth Observation Satellites Coastal Observations, Applications, Services and Tools (CEOS COAST), and the Virginia Department of Environmental Quality (VA DEQ). The team concluded that the upstream sections of the York River watershed increased in TSS from 2009–2019. However, the seasonal TSS patterns often correlated with higher precipitation levels, although not necessarily major storm events. This may be due to factors like wind and waves contributing to the sedimentation trends observed. Although projects have been conducted to improve water quality, additional efforts like planting riparian buffers along areas with high TSS are needed to reduce the intensity of runoff. The team’s results will allow the end user, the VA DEQ, to inform their policymaking regarding future Bay conservation efforts.

Katherine Hahn↗

NASA NTRS2022

Chesapeake Bay Water Resources: Characterization of Sediment Dynamics for Enhanced Water Quality Monitoring in the Chesapeake Bay

Katherine Hahn↗

NASA NTRS2023

Unraveling the Mechanisms and Implications of a Stronger Mid-Pliocene Atlantic Meridional Overturning Circulation (AMOC) in PlioMIP2

The mid-Pliocene warm period (3.264–3.025 Ma) is the most recent geological period in which the atmospheric CO2 concentration was approximately equal to the concentration we measure today (ca. 400 ppm). Sea surface temperature (SST) proxies indicate above-average warming over the North Atlantic in the mid-Pliocene with respect to the pre-industrial period, which may be linked to an intensified Atlantic Meridional Overturning Circulation (AMOC). Earlier results from the Pliocene Model Intercomparison Project Phase 2 (PlioMIP2) show that the ensemble simulates a stronger AMOC in the mid-Pliocene than in the pre-industrial. However, no consistent relationship between the stronger mid-Pliocene AMOC and either the Atlantic northward ocean heat transport (OHT) or average North Atlantic SSTs has been found. In this study, we look further into the drivers and consequences of a stronger AMOC in mid-Pliocene compared to pre-industrial simulations in PlioMIP2. We find that all model simulations with a closed Bering Strait and Canadian Archipelago show reduced freshwater transport from the Arctic Ocean into the North Atlantic. This contributes to an increase in salinity in the subpolar North Atlantic and Labrador Sea that can be linked to the stronger AMOC in the mid-Pliocene. To investigate the dynamics behind the ensemble's variable response of the total Atlantic OHT to the stronger AMOC, we separate the Atlantic OHT into two components associated with either the overturning circulation or the wind-driven gyre circulation. While the ensemble mean of the overturning component is increased significantly in magnitude in the mid-Pliocene, it is partly compensated by a reduction in the gyre component in the northern subtropical gyre region. This indicates that the lack of relationship between the total OHT and AMOC is due to changes in OHT by the subtropical gyre. The overturning and gyre components should therefore be considered separately to gain a more complete understanding of the OHT response to a stronger mid-Pliocene AMOC. In addition, we show that the AMOC exerts a stronger influence on North Atlantic SSTs in the mid-Pliocene than in the pre-industrial, providing a possible explanation for the improved agreement of the PlioMIP2 ensemble mean SSTs with reconstructions in the North Atlantic.

AMOC↗

NASA NTRS2022

Process-Oriented Analysis of Dominant Sources of Uncertainty in the Land Carbon Sink

The observed global net land carbon sink is captured by current land models. All models agree that atmospheric CO 2 and nitrogen deposition driven gains in carbon stocks are partially offset by climate and land-use and land-cover change (LULCC) losses. However, there is a lack of consensus in the partitioning of the sink between vegetation and soil, where models do not even agree on the direction of change in carbon stocks over the past 60 years. This uncertainty is driven by plant productivity, allocation, and turnover response to atmospheric CO 2 (and to a smaller extent to LULCC), and the response of soil to LULCC (and to a lesser extent climate). Overall, differences in turnover explain ~70% of model spread in both vegetation and soil carbon changes. Further analysis of internal plant and soil (individual pools) cycling is needed to reduce uncertainty in the controlling processes behind the global land carbon sink.

Attribution↗

NASA NTRS2023

Harmonising the Land-Use Flux Estimates of Global Models and National Inventories for 2000–2020

As the focus of climate policy shifts from pledges to implementation, there is a growing need to track progress on climate change mitigation at the country level, particularly for the land-use sector. Despite new tools and models providing unprecedented monitoring opportunities, striking differences remain in estimations of anthropogenic land-use CO 2 fluxes between, on the one hand, the national greenhouse gas inventories (NGHGIs) used to assess compliance with national climate targets under the Paris Agreement and, on the other hand, the Global Carbon Budget and Intergovernmental Panel on Climate Change (IPCC) assessment reports, both based on global bookkeeping models (BMs). Recent studies have shown that these differences are mainly due to inconsistent definitions of anthropogenic CO 2 fluxes in managed forests. Countries assume larger areas of forest to be managed than BMs do, due to a broader definition of managed land in NGHGIs. Additionally, the fraction of the land sink caused by indirect effects of human-induced environmental change (e.g. fertilisation effect on vegetation growth due to increased atmospheric CO 2 concentration) on managed lands is treated as non-anthropogenic by BMs but as anthropogenic in most NGHGIs. We implement an approach that adds the CO 2 sink caused by environmental change in countries' managed forests (estimated by 16 dynamic global vegetation models, DGVMs) to the land-use fluxes from three BMs. This sum is conceptually more comparable to NGHGIs and is thus expected to be quantitatively more similar. Our analysis uses updated and more comprehensive data from NGHGIs than previous studies and provides model results at a greater level of disaggregation in terms of regions, countries and land categories (i.e. forest land, deforestation, organic soils, other land uses). Our results confirm a large difference (6.7 GtCO 2 yr −1 ) in global land-use CO 2 fluxes between the ensemble mean of the BMs, which estimate a source of 4.8 GtCO 2 yr −1 for the period 2000–2020, and NGHGIs, which estimate a sink of −1.9 GtCO 2 yr −1 in the same period. Most of the gap is found on forest land (3.5 GtCO 2 yr −1 ), with differences also for deforestation (2.4 GtCO 2 yr −1 ), for fluxes from other land uses (1.0 GtCO 2 yr −1 ) and to a lesser extent for fluxes from organic soils (0.2 GtCO2 yr−1). By adding the DGVM ensemble mean sink arising from environmental change in managed forests (−6.4 GtCO 2 yr −1 ) to BM estimates, the gap between BMs and NGHGIs becomes substantially smaller both globally (residual gap: 0.3 GtCO 2 yr −1 ) and in most regions and countries. However, some discrepancies remain and deserve further investigation. For example, the BMs generally provide higher emissions from deforestation than NGHGIs and, when adjusted with the sink in managed forests estimated by DGVMs, yield a sink that is often greater than NGHGIs. In summary, this study provides a blueprint for harmonising the estimations of anthropogenic land-use fluxes, allowing for detailed comparisons between global models and national inventories at global, regional and country levels. This is crucial to increase confidence in land-use emissions estimates, support investments in land-based mitigation strategies and assess the countries' collective progress under the Global Stocktake of the Paris Agreement.

Giacomo Grassi↗

DOE OSTI2026

The Evolution of Magnetism in a Thin Film Pyrochlore Ferromagnetic Insulator

The pyrochlore vanadates are compelling candidates for next-generation dissipationless devices. Lu 2 V 2 O 7 and Y 2 V 2 O 7 are ferromagnetic insulators (T c ~ 70 K) that are believed to exhibit the magnon Hall effect and are expected to host topological magnons. Their completely dissipationless magnon edge states could be harnessed to realize low-power information transport in spintronic or magnonic devices. As a crucial step in the realization of devices, we synthesize the first thin films of pyrochlore Y 2 V 2 O 7 on isostructural Y 2 V 2 O 7 substrates and explore the evolution of their magnetic properties down to the ultrathin limit. All films are insulating ferromagnets with transition temperatures of up to the bulk value (T c ~ 68 K) that decrease with thickness according to finite-size effects. Our films also exhibit a change in anisotropy from in-plane to out-of-plane easy axis coincident with the development of partial strain relaxation and nonzero magnetic hysteresis in an applied field. Furthermore, this evolution demonstrates the impact of strain on magnetic anisotropy and paves the way to tunable magnon topology.

Anderson, Margaret A. [Harvard University, Cambrid↗

DOE OSTI2024

A Pro‐Angiogenic Immunoprotective Membrane for Cell Therapies

Abstract Immunoisolation strategies that rely on porous membranes play an important role in cell transplantation therapies to protect cells from the host's immune system. These membranes must possess immunoprotective properties while facilitating the transport of nutrients and cell products to maintain the functional integrity of encapsulated cells. An easy and scalable process is described to fabricate a dual function porous polymeric membrane that shields cells against immune cell attack and promotes vascularization to address the nutritional and oxygen requirements of transplanted cells. The fabrication process results in a membrane cross‐section with a gradient of nanopores to micropores that support cell immunoisolation and interfacial vascularization requirements, respectively. The membranes demonstrate excellent cell compatibility and effectively prevent T cell transmigration without compromising glucose diffusion and oxygen permeability. In a murine subcutaneous implantation model, membranes are stable for 60 days and exhibit significantly reduced fibrous capsules, with enhanced vascularization near the membrane. These porous polymeric membranes can potentially be used as pro‐angiogenic immunoprotective membranes for cell transplantation applications where maximizing cell viability and function is of critical importance.

Engineering↗

DOE OSTI2025

Rigid Supramolecular Aramid Nanotubes as Catalyst Supports

Solution‐phase heterogeneous catalysts benefit from nanoscale dimensions, which maximize specific surface area and enhance catalytic activity. However, the ease of recovering such nanocatalysts depends on the design of the support materials, which are often particle‐like. Rigid 1D nanomaterials are proposed as supports that can enhance separability while offering high volumetric specific surface area for greater catalyst loading and activity. Here, aramid amphiphiles (AAs) are designed to spontaneously self‐assemble in water into high‐aspect‐ratio supramolecular nanotubes with tunable surface chemistry. These AA nanotubes exhibit high persistence lengths (P = 750 ± 340 µm) and mechanical stiffnesses (3 N/m). Incorporating surface thiol groups enables immobilization of catalytic gold nanoparticles. The resulting AA nanotube‐gold nanoparticle complexes exhibit high catalytic activity, efficient recoverability via simple microfiltration, and sustained reusability over ten reaction cycles. This study demonstrates the utility of molecular self‐assembled 1D nanomaterials as versatile scaffolds for the reuse and recovery of nanoscale catalysts.

1D nanomaterials↗

DOE OSTI2025

Effect of Stoichiometry on the Structure and Polarization of BaTiO 3

Barium titanate (BaTiO 3 ) is a material of interest for photonic device applications due to its strong optical non-linearity. However, BaTiO 3 -based devices have not found widespread adoption, in part due to the challenges associated with synthesizing high quality thin-films. Here, high-resolution scanning transmission electron microscope (STEM) imaging is used to investigate the atomic structure of both on- and off-stoichiometric BaTiO 3 synthesized by molecular beam epitaxy (MBE). Here, this investigation reveals an asymmetry in the way the BaTiO 3 atomic lattice accommodates off-stoichiometry growth and unveils features beyond what is expected from diffraction or surface characterization techniques. Excess titanium incorporates into the BaTiO 3 lattice to form pervasive defects despite titanium-rich films having a low surface roughness and high-quality appearance in diffraction. Excess barium forms a rough, water-soluble surface layer but does not significantly impact the quality of the BaTiO 3 lattice. STEM is used to map titanium atom displacement in real-space. The average displacement distance is 30–60 pm in the strained thin-films, higher than the <20 pm displacement in bulk BaTiO 3 . Additionally, the titanium atom displacement direction deviates from the c-axis of the unit cell, which may have implications for the material's electro-optic tensor and thus for electro-optic device design.

Cavanagh, Ashley E. [Harvard Univ., Cambridge, MA ↗

DOE OSTI2026

Durable Thin‐Film Porous Transport Electrodes for High Current Density PEM Water Electrolysis

Proton exchange membrane water electrolyzers rely on relatively expensive Ir-based catalysts for efficient and durable hydrogen production. To reduce system costs, Ir loadings can be reduced if performance and durability are maintained. Sputter deposition is a readily scalable method to synthesize uniform, low-loading catalyst layers with controlled composition. A catalyst applied directly to the porous transport layer can have advantages for performance, manufacturing simplicity, and catalyst recovery. Suitable porous transport layer porosity can minimize activity losses when reducing loadings. Here, methods are presented to deposit metallic Ir as well as amorphous and rutile Ir oxides. The activity and durability of these materials in the porous transport electrode architecture is evaluated. The metallic and amorphous forms have better initial activity, however, operation at 3 A cm −2 with 0.1 mg Ir cm −2 shows that only rutile IrO 2 maintains performance beyond 100 h with a 50 mV improvement after 700 h. A >10x reduced dissolution rate is shown for rutile IrO 2 . With a low-porosity transport layer and 0.4 mg Ir cm −2 , a steady-state voltage decay rate of 6 µV h −1 is achieved. The results demonstrate that sputter-deposited rutile IrO 2 porous transport electrodes with low Ir loading can be operated at high current density to reduce hydrogen production costs.

08 HYDROGEN↗

DOE OSTI2026

Phase Diagrams and Piezoelectric Properties of Wurtzite Al1-x-yScxGdyN Heterostructural Alloys

Ternary nitride alloys based on wurtzite AlN are a promising platform to realize functional materials, particularly ferroelectrics and optical emitters, that can smoothly integrate with conventional microelectronics. Here, a strategic design is presented to enable multifunctional materials by substituting multiple elements into AlN to create quaternary nitride alloys. By combining computational predictions and combinatorial thin film synthesis, the phase diagram of these quaternary Al-Sc-Gd-N alloys (or pseudo-ternary heterostructural AlN-ScN-GdN alloys) is successfully predicted as a function of effective temperature, and we experimentally grow Al1-x-xScxGdyN thin films for the first time. It is revealed that Al1-x-xScxGdyN crystallizes in a wurtzite-derived structure for X + y <~ 0.35, consistent with the calculated phase diagram. The computational investigation explores whether co-substitution induces cooperative effects on these alloys' piezoelectric and ferroelectric properties, finding that it is beneficial for reducing the polarization switching barrier. We calculate that Al1-x-xScxGdyN thin films should display ferroelectric switching. This is supported by our experimental measurements of a high optical bandgap, enhanced piezoelectric coefficient, and a change in the calculated polarization switching mechanism, and we achieve preliminary ferroelectric switching that experimentally realizes the prediction. Overall, our work sets the foundation toward quaternary wurtzite-nitride-based multifunctional materials, including piezoelectrics, ferroelectrics, and possibly even multiferroics.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Transient Chemo‐Mechanical Model of Lithium Plating Impacted by External Pressure

Abstract Lithium anodes show great promise in commercial applications, but are hindered by lithium plating and dendrite growth which cause safety concerns during long‐term cell operation. Stack pressure is experimentally observed to improve cell lifetime; however, the relationship between stress and lithium deposition has remained difficult to elucidate. In this work, a transient, 3D, finite‐element model of the evolution of a lithium anode due to stripping and plating is developed. The evolution of a microscale protrusion on the anode surface is tracked over one charge‐discharge cycle with respect to stack pressure and lithium yield strength. Lithium plastic deformation, nonconformal anode‐separator contact, and separator porosity effects are accounted for. Over the course of several hours of stripping/plating, the anode surface evolves to a similar morphology under pressure regardless of the initial conditions due to lithium plastic deformation and hardening. The rate of this evolution highly depends on the applied pressure and assumed lithium yield strength.

25 ENERGY STORAGE↗

DOE OSTI2025

Refining T c Prediction in Hydrides via Symbolic‐Regression‐Enhanced Electron‐Localization‐Function‐Based Descriptors

Hydrogen‐based materials are able to possess extremely high superconducting critical temperatures, T c s , due to hydrogen's low atomic mass and strong electron–phonon interaction. Recently, a descriptor based on the Electron Localization Function (ELF) has enabled the rapid estimation of the T c of hydrogen‐containing compounds from electronic networking properties, but its applicability has been limited by the small size and homogeneity of the training dataset used. Herein, the model is re‐examined, compiling a publicly available combined dataset of 244 binary and ternary hydride superconductors. The analysis shows that though ELF‐based networking remains a valuable descriptor, its predictive power declines with increasing compositional complexity. However, by introducing the molecularity index, defined as the highest value of the ELF at which two hydrogen atoms connect, and applying symbolic regression, the accuracy of the predictions can be substantially enhanced. These results establish a more robust framework for assessing superconductivity in hydride materials, facilitating accelerated screening of novel candidates through integration with crystal structure prediction methods or high‐throughput searches.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗