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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 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Computational diagnostics and characterization of combustion recession in diesel sprays

While low-temperature combustion (LTC) strategies have been found to mitigate nitrogen oxides and particulate matter emissions in diesel engines, studies have also associated LTC with an increase in unburnt hydrocarbons. With more recent studies on diesel after end-of-injection (AEOI), combustion recession is identified as a phenomenon where at near nozzle region, high-temperature ignition (HTI) combustion can propagate back to the nozzle tip consuming the unburnt hydrocarbons AEOI. Current literature has suggested that combustion recession is controlled by auto-ignition. However, high-fidelity simulations and detailed analysis of such a mechanism are missing. In this study, comprehensive Large Eddy Simulations of a reacting spray at “Spray A” conditions are performed, where detailed analysis of combustion recession concerning flame morphology and propagation modes are included. In particular, this study demonstrated for the first time that while combustion recession is mainly auto-ignition dominated (consistent with the literature), a cool flame was found to deflagrate towards the richer regions of the mixture, promoting mixing and increasing the mixture temperature. This leads to HTI kernels, which then grow and develop as deflagrative waves, therefore sustaining the combustion recession process. The study also detailed the extinction mechanism of combustion: the entrainment wave will overlean the near-nozzle mixtures, rendering it unable to support HTI, which leads to the extinction of the upstream flame AEOI in lower reactivity mixtures. Combustion recession is also observed to be contingent on the chemical and diffusion processes, even at low scalar dissipation rates. Finally, a new criterion for combustion recession based on chemical explosive mode is proposed and validated with previous combustion recession index to quantify the extent of HTI in near-nozzle mixtures AEOI. The newly developed metric combined with a previous experimentally-based metric can provide simple but valuable measurements of the degree and propensity of the upstream flame AEOI.

CEMA↗
DOE OSTI2026

Measurement of the Cathode Recess

The 113 MHz SRF gun for the coherent electron cooling is designed with adjustable position of the cathode vs. the nose piece of the quarter wave gun as it is shown in Fig. 1. By changing the cathode position we modify the profile of the accelerating field. By retracting the cathode, we reduce the surface field but increase the focusing component as it shown in Fig. 2. The optimal position is defined by the beam dynamics and is found based on simulations.

43 PARTICLE ACCELERATORS↗
DOE OSTI2024

Simulations of nozzle gas flow and gas-puff Z-pinch implosions on the Weizmann Z-pinch

We present simulations of an oxygen gas puff Z-pinch on a University scale generator at the Weizmann Institute of Science. The work accounts for the detailed geometry of the nozzle, the initial neutral gas density distribution, and the subsequent implosion. The modeling results show significant improvement with data for the current at the time of stagnation in comparison with a previous effort [Rosenzweig et al., Phys. Plasmas 27, 022705 (2020)]. As a first step, we performed simulations of the flow of neutral diatomic oxygen from a plenum through a nozzle within a recessed cathode, across a gap, and into the anode with a recessed grounded honeycomb. These simulations show an agreement with the measured initial gas density profiles within the region not blocked by the recesses and accessible to visible measurements. The computed neutral gas flow profile serves as the initial condition for a radiation magnetohydrodynamic simulation of the implosion using the MACH2-TCRE code. By considering the specific details of the nozzle and chamber geometry, we find agreement with the measured current profile, including the inductive notch. The simulations predict that the plasma undergoes a strong pinch within the hidden anode recess. The simulations also predict the strongest radiation pulse occurs within the anode recess and at the time of the observed inductive notch.

Physics↗
DOE OSTI2024

Statistical characterization of high voltage vacuum surface flashover with gapped and ungapped anodes

This manuscript reports the experimental study of a novel vacuum high-voltage (HV) feedthrough geometry with a recessed anode triple junction (ATJ) relevant to large-scale pulsed power systems. It is shown experimentally that introducing a vacuum gap between the insulator–anode interface and recessing the ATJ farther away from the cathode triple junction significantly enhances high voltage (HV) vacuum surface flashover hold-off. The results for “first pulse” and “consecutive pulse” tests are reported. The physical mechanisms contributing to the electrical failure of this feedthrough geometry appear to be unique to this geometry. These findings show the potential to allow for HV vacuum surface flashover geometries with significantly improved electrical characteristics.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Dependence of Heat Removal Rate of Pebble-Based Rods on Inter-Pebble Matrix Fill Fraction

Carbon pebble rods are a promising candidate for use in high heat flux regions of magnetic fusion energy reactor walls. Under high (10 – 50 MW/m 2 ) heat loads, carbon pebble rods release hot pebbles from the exposed surface, carrying away heat as the pebble rod surface recedes. In this work, we show that the surface recession rate during heating can be adjusted by changing the mechanical strength of the extruded rods, modifying the heat removal rate; this is accomplished here by varying the fill fraction of the inter-pebble matrix. A three-dimensional finite element model is presented that captures many experimental observations, including the sphere temperature and the surface recession rate. The model predicts that pebble release is caused by thermally driven crack propagation through the matrix and that the matrix strength against breaking is the single most important material parameter setting the pebble release rate; this prediction is supported by experimental results.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Understanding the ignition process and flame structure of conventional and oxygenated fuels under engine relevant conditions – An optical study

Renewably generated synthetic fuels such as poly-oxymethylene ethers (OME) have a significant potential to effectively break the soot-NOX trade-off in compression ignition engines by using exhaust gas recirculation (EGR) to maintain low nitrogen oxide (NOX) emissions while maintaining good efficiency and simultaneously contributing to circular carbon economy. However, owing to the fundamental differences in properties of OME when compared to fossil-based diesel fuels, it is critical to fully understand its ignition and combustion phenomenology to take advantage of this fuel to its utmost potential. In this context, this work outlines the results of a systematic experimental study performed in a heavy-duty, single-cylinder, optical engine probing the spatial and temporal progression of fuel decomposition and ignition behavior of OME when compared to n-dodecane, a diesel-fuel surrogate. Thermodynamic analysis and optical diagnostics techniques including simultaneous HCHO-PLIF and OH-PLIF complemented by high-speed OH* chemiluminescence were employed along with parametric sweeps of intake temperature and EGR dilution rates. OME does not exhibit any observable low temperature heat release irrespective of the ambient oxygen concentration. Differences in the observed diffusive flame structure such as longer flame lift-off length, less pronounced combustion recession, faster premixed burn at ignition (“volumetric” ignition), non-sooting behavior suggest that the inherent presence of fuel-bound oxygen in OME can skew the air-fuel ratio (AFR) distribution within the jet thereby reducing the reliance of combustion on mixing and air entrainment. This leads to rapid late-cycle oxidation leading to shorter combustion duration and favorable combustion phasing. Results also suggest that OME exhibits relatively weak negative temperature coefficient (NTC) behavior, however, the OME fuel-decomposition kinetic-pathways produce significant concentration of HCHO, which might be erroneously interpreted as a product of cool-flames.

Air-fuel ratio↗
DOE OSTI2024

Moisture-mineral interactions drive bacterial and organic matter turnover in glacier-sourced riparian sediments undergoing pedogenesis

Glacial recession is occurring at unprecedented rates resulting in increased sediment accumula-tions in some riverine ecosystems. Increased sediment deposition has implications for ecosystem stability (e.g., floods and river paths) and environmental services (e.g., carbon sequestration). Soils and sediments have an enormous potential to retain carbon (C), predominantly due to sorp-tion to mineral surfaces. However, C persistence may be sensitive to climate-change induced temperature and moisture variations. We coupled ultrahigh resolution organic matter composition classification with bacterial characterization and respiration measurements to test the combined effects of temperature (4 vs 20°C) and moisture (50 vs 100% water-filled pore space) on C turn-over in sediments maintained under different mineralogical conditions (illite-amended vs non-amended). Here we show that the inhibition of CO 2 emissions from the combined effect of in-creased moisture content and illite was reflected in the turnover of key molecular signatures, such as the nominal oxidation state of C, often irrespective of temperature. However, shifts in bacteri-al communities from a coupled moisture-mineral interaction, were temperature-dependent. Our results highlight the importance of moisture in driving mineral-organic interactions and suggest that C in clay-rich, water-saturated sediments is both thermodynamically unfavorable and miner-al-protected from microbial consumption.

58 GEOSCIENCES↗
DOE OSTI2024

Thoughts on the past, present and future of UHV surface chemistry and the birth of Single-Atom Alloys

Throughout its relatively short lifetime, ultra-high vacuum (UHV) surface chemistry has progressed quickly. In the 1960's, pioneers like Ertl and Somorjai started the field using single crystals and gained significant insight into catalytic processes by relating surface structure to reactivity. The more recent proliferation of scanning probes has significantly increased the power of the single crystal approach by enabling the atomic-scale structure of active sites to be correlated with their reactivity. In this perspective we briefly discuss how the field developed, identify some challenges, and highlight Single-Atom Alloys (SAAs), a new class of heterogeneous catalyst that was developed from a fundamental surface science approach. However, despite recent successes, funding for fundamental surface science has declined. Academic hires in the discipline are also declining in part due to the start-up costs. We make the case that fundamental UHV surface chemistry is still too young a field to be in recession.

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

Self-Assembly of Accumulated Sphingolipids into Cytotoxic Fibrils in Globoid Cell Leukodystrophy and Their Inhibition by Small Molecules In Vitro

Globoid cell leukodystrophy (GLD) is a rare hereditary inborn error of metabolism due to recessive mutations that cause loss of function of the enzyme galactosylceramidase (GALC). This results in the accumulation of the sphingolipids galactosylceramide (GalCer) and galactosylsphingosine (GalSph) in the lysosomes of neuronal cells. The accumulated GalCer and GalSph in cerebral macrophages of GLD patients are neurotoxic to oligodendrocytes and Schwann cells, leading to demyelination in the nervous system. The disease typically presents with infantile onset in the first six months of life and death by age 2. Here, we identified a supramolecular structure of GalCer and GalSph that may contribute to GLD pathology. Using biophysical assays commonly used for studying proteinaceous amyloids, e.g., amyloidspecific dyes, microscopical imaging, and a series of analytical methods (FTIR, PXRD, and SAXS), we demonstrate that both GalCer and GalSph can self-assemble in vitro into highly organized fibrils reminiscent of fibrils of amyloidogenic proteins. These fibrils exhibit significant cytotoxicity to both neuronal and oligodendroglial cells. Using an inhibitor of the GALC enzyme in cell culture to mimic the GLD pathophysiology, we could detect the accumulation of these fibrils in cells. We also observed that small molecules, which are bona fide inhibitors of proteinaceous amyloids, effectively mitigated the formation of the GalCer and GalSph fibrillar structures in vitro. Finally, the small molecule ameliorated the cytotoxic effects of the sphingolipid fibrils in SH-SY5Y cells, suggesting a potential avenue for therapeutic intervention in GLD orphan disease.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2025

The Role of Snowmelt and Subsurface Heterogeneity in Headwater Hydrology of a Mountainous Catchment in Colorado: A Model‐Data Integration Approach

Mountainous headwater streams are sustained by both snowmelt‐driven streamflow and groundwater discharge in the Upper Colorado River Basin. However, predicting headwater stream discharge magnitude and peak flow timing is challenging in mountainous terrains, where snowmelt rates vary with vegetation type and elevation, and heterogeneous subsurface physical properties influence groundwater storage and its release. We used a model‐data integration approach to investigate the roles of snowmelt and subsurface structure in stream discharge and groundwater level. We ran an ensemble of 100 integrated surface‐subsurface hydrologic models for a mountainous headwater catchment near Crested Butte, Colorado, USA. We also evaluated and calibrated these models against observed data sets, including snow depth measurements using distributed temperature probes, stream discharge, and groundwater levels. Calibration with multiple data sources using neural density estimators has further constrained uncertainty in subsurface properties and snowmelt rates. Results indicated that observed slower snowmelt rates in evergreen forests delayed the peak flow and baseflow onset. In upstream areas with lower subsurface permeability, water was stored within the subsurface but was not released as interflow or shallow groundwater flow, and thereby not contributing to downstream streamflow during recession limb periods. Double peaks in groundwater occurred in areas with spatial subsurface heterogeneity, in our case due to the contrast between granodiorite and Mancos shale. These process‐based insights into groundwater and snowmelt dynamics in mountainous headwaters will help improve predictions of headwater hydrology.

Wang, Lijing [University of Connecticut, Storrs, C↗
DOE OSTI2026

Impact of in situ nuclear networks and atomic opacities on neutron star merger ejecta dynamics, nucleosynthesis, and kilonovae

Context. Binary neutron star merger (BNSM) ejecta are key sites of rapid neutron capture (r-process) nucleosynthesis and they produce kilonovae powered by the radioactive decay of freshly synthesized nuclei. Modeling their evolution requires multi-physics simulations involving hydrodynamics, nuclear reactions, and radiative processes. The impact of nuclear burning and atomic opacity is poorly understood and often treated with simplified prescriptions. Aims. We systematically investigate different treatments of nuclear heating, particle thermalization, and atomic opacities in radiation-hydrodynamics simulations of BNSM ejecta and kilonova light curves. Methods. Ejecta profiles from long-term numerical-relativity simulations of asymmetric neutron star binaries with a massive neutron star remnant were evolved to ∼30 days using a 2D ray-by-ray approach. We compared simplified heating-rate and thermalization prescriptions with in situ Nuclear reaction Network (NN) calculations that track nuclear energy deposition and include a composition-dependent thermalization scheme. We also contrasted various gray opacity models with a frequency-dependent treatment based on atomic calculations. Results. Coupling NN and hydrodynamics significantly affects nucleosynthesis and kilonova emission. Assuming homologous expansion alters abundance evolution and produces a narrower, less populated second r-process peak and a third peak shifted to higher mass numbers. The back-reaction of nuclear heating affects the temperature evolution enough to delay and redden the early (t∼ hours) kilonova peaks. A constant thermalization efficiency underestimates and reddens the early emission while overestimating the late-time luminosity compared to the composition-dependent treatment. Analytical opacity prescriptions yield a more extended, colder photosphere, resulting in dimmer, redder kilonovae at early times (t≲ hour), while the delayed recession of the photosphere prolongs the red emission at t ≳ 5 days. Conclusions. Coupling hydrodynamics to an in situ NN is crucial for reliable nucleosynthesis and kilonova predictions. Resolving the first several hundred milliseconds of the hydrodynamics is essential for robust nucleosynthesis calculations. Composition-dependent thermalization and frequency-dependent, atomic-physics-based opacities are needed to accurately capture the temperature evolution of the ejecta and the brightness and color evolution of the kilonova. Calibrated analytic nuclear-power fits with simplified thermalization and opacity prescriptions can still reproduce the density and temperature evolution of the ejecta.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2025

Ecosystem consequences of a nitrogen-fixing proto-organelle

Microscale symbioses can be critical to ecosystem functions, but the mechanisms of these interactions in nature are often cryptic. Here, we use a combination of stable isotope imaging and tracing to reveal carbon (C) and nitrogen (N) exchanges among three symbiotic primary producers that fuel a salmon-bearing river food web. Bulk isotope analysis, nanoSIMS (secondary ion mass spectrometry) isotope imaging, and density centrifugation for quantitative stable isotope probing enabled quantification of organism-specific C- and N-fixation rates from the subcellular scale to the ecosystem. After winters with riverbed-scouring floods, the macroalga Cladophora glomerata uses nutrients in spring runoff to grow streamers up to 10 m long. During summer flow recession, riverine N concentrations wane and Cladophora becomes densely epiphytized by three species of Epithemia, diatoms with N-fixing endosymbionts (proto-organelles) descended from a free-living Crocosphaera cyanobacterium. Over summertime epiphyte succession on Cladophora, N-fixation rates increased as Epithemia spp. became dominant, Cladophora C-fixation declined to near zero, and Epithemia C-fixation increased. Carbon transfer to caddisflies grazing on Cladophora with high densities of Epithemia was 10-fold higher than C transfer to caddisflies grazing Cladophora with low Epithemia loads. In response to demand for N, Epithemia allocates high levels of newly fixed C to its endosymbiont. Consequently, these endosymbionts have the highest rates of C and N accumulation of any taxon in this tripartite symbiosis during the biologically productive season and can produce one of the highest areal rates of N-fixation reported in any river ecosystem.

Marks, Jane C. [Northern Arizona Univ., Flagstaff,↗
DOE OSTI2025

Design and Implementation of Surface Eroding Thermocouples for Stage-One Modular Divertor Integration at the DIII-D Tokamak

The DIII-D has upgraded its upper divertor to a modular system using copper alloy pedestals to alter the divertor geometry without changing the vessel structure. Six new graphite tiles were designed for the shape and volume rise (SVR) divertor. Here, these new SVR tiles facilitated the formation of a poloidal array of 27 surface eroding thermocouples (SETCs) in the upper divertor region. At one location, a specialized recessed SETC, paired with a standard flush SETC, was installed in one of the ceiling tiles to provide comprehensive heat flux measurements, distinguishing between charged and noncharged particle contributions. Upgrades were made to the SETC system in the small-angle slot (SAS) divertor to improve overall performance. These upgrades included optimizing the feedthrough system to double the thermocouple cable capacity and reallocating cables from the SAS area to the SVR divertor. A compact isolation amplifier system with a fixed gain of 41 was employed to improve the signal level and minimize interference. Additionally, two analog-to-analog fiber systems were implemented for transmitting thermocouple signals over a single fiber, significantly reducing both noise levels and costs. The newly installed SETCs in the SVR divertor successfully completed initial commissioning testing. The SETCs captured the in-out asymmetry in the power distribution between the inner and outer strike points and demonstrated the dependency of the heat flux profile on the outer strike point location. During divertor detachment, heat flux mitigation was noted at the outer strike point location, while significant heat flux contributions from neutral particles were measured in the SVR divertor.

Divertor↗
DOE OSTI2026

A single genomic region controls primocane fruiting in tetraploid blackberry

The fresh-market blackberry ( Rubus subgenus Rubus ) industry has expanded dramatically in the past 2 decades, driven in part by improved cultivars. Introgression of the primocane-fruiting (PF; annual flowering) trait into elite germplasm has enabled dual cropping in a single year, season extension, and cultivation in tropical and subtropical regions. Despite its economic performance, the genetic basis of PF is not well understood. It has been proposed that the PF trait is controlled by a major recessive locus, but its genomic location is unclear. Here, a genome-wide association study (GWAS) of 365 tetraploid blackberry genotypes identified a single genomic region on chromosome Ra03 (∼33 Mb) strongly associated with PF. Genetic linkage analysis in a biparental population confirmed that the same interval (32–35 Mb) was linked to the PF phenotype. Ten putative candidate genes were identified in this region. Allele mining using whole-genome resequencing of 17 genotypes highlighted 2 high-priority candidates: a CCCH-type zinc finger gene and an ubiquitin-specific protease gene. Use of an improved Rubus argutus “Hillquist” genome annotation (v1.2) enabled refined variant interpretation, including identification of regulatory 3′ UTR polymorphisms in the zinc finger homolog. Two diagnostic KASP markers (PF1 and PF2), designed from the most significant GWAS SNPs, predicted the PF phenotype with over 96% accuracy in a validation panel of 494 tetraploid blackberries from multiple breeding programs. Together, these results provide the first high-resolution mapping of the PF locus in blackberry, identify candidate genes for flowering regulation in Rubus , and deliver diagnostic markers that can be immediately deployed in breeding programs.

GWAS↗
DOE OSTI2025

Asymmetric loading of TnsE regulates Tn7 targeting of DNA replication structures

Abstract Tn7 transposable elements are known for their sophisticated target-site selection mechanisms. For the prototypical Tn7 element, dedicated transposon-encoded proteins direct insertions to either a conserved site in the chromosome or replicating DNA structures in conjugal plasmids, ensuring the vertical and horizontal spread of the element. While the pathway targeting the attTn7 site in the bacterial chromosome has been extensively studied, the pathway targeting DNA replication structures remains poorly understood. We have used an integrative structural biology approach to elucidate how the Tn7-encoded protein TnsE recognizes replication sites. Using native mass spectrometry, we found that TnsE forms 1:1 and 2:1 (TnsE:DNA) complexes on 3′-recessed DNA, with gain-of-function TnsE variants favoring the formation of 2:1 complexes. Structural characterization confirms that two TnsE molecules bind to DNA with the C-terminal domain of the protein recognizing duplex DNA, leaving the N-terminal domain to impose DNA substrate specificity and recruit the core transposition machinery. Collectively, our work is consistent with a model where TnsE-mediated target-site selection relies on the formation of an asymmetric TnsE:DNA complex to recruit the Tn7 transposase to DNA replication structures.

Biochemistry & Molecular Biology↗
DOE OSTI2026

First Wall Design of a Tokamak Pilot Plant Using a Monte Carlo Model for 3-D Heat Flux Deposition

We present a method for calculating the heat fluxes deposited on nonaxisymmetric tokamak first wall components, allowing for a first-of-its-kind model for power handling in the tokamak far scrape-off layer (SOL). The DIV3D Monte Carlo model features strict global power conservation and can calculate the finite cross-field plasma transport into magnetically-shadowed regions, which is significant when dealing with meter-scale shadows introduced by components such as poloidal limiters or antennas. As a case study, we apply the DIV3D model to inform the distribution of first wall poloidal limiters in an ARC-class reactor device. We demonstrate that discrete protection limiters can efficiently reduce peak heat fluxes on recessed breeder wall components in the presence of significant far-SOL plasma fluxes. By varying the toroidal periodicity and radial standoff depth of the limiters, we demonstrate one of the tradeoffs that must be considered in first wall design: more limiters provide greater protection, but at the cost of reduced breeding performance. We also present the impact that radial misalignments between limiters would have on first wall power loading.

Monte Carlo methods↗
DOE OSTI2025

Identifying the Best High‐Biomass Sorghum Hybrids Based on Biomass Yield Potential and Feedstock Quality Affected by Nitrogen Fertility Management Under Various Environments

The growing interest in high-biomass sorghum ( Sorghum bicolor L. Moench), hereafter referred to as sorghum, as a bioenergy feedstock in the United States requires an understanding of geographical adaptation to identify the most suitable hybrids for the Midwest. In this study, 13 sorghum hybrids (H1–H13) were evaluated for biomass yield potential in central and southern IL over two growing seasons (2022 and 2023). In addition to biomass yield, the effects of nitrogen (N) fertilization on yield, nutrient removal (N, P, and K), and feedstock composition (cellulose, hemicellulose, lignin, and soluble fractions) were determined to identify the best-performing sorghum hybrid across environmental gradients. The experimental design was a split-plot arrangement within a randomized complete block design with four replications at each of two locations: N rates (0 and 112 kg-N ha −1 ) as a whole plot factor and 13 sorghum hybrids as a subplot factor. As a result, complex genotypes (13 hybrids) by environment (2 sites and 2 years) and management (2 N rates) interactions were observed in biomass yield. The best hybrids at both sites were H1 (ATx2932/F10702_PSL) and H13 (TX08001), which were very photoperiod sensitive (PS). These hybrids produced superior biomass yield, and they also exhibited less nutrient removal and high energy-rich feedstock compositions (cellulose, hemicellulose, and lignin). Biomass yield potential was associated with morphological and phenological traits according to environmental conditions. Low-yielding hybrids were short-stature (H5 and H6) with pollinators (F10801_PSL-3dw and F10805_PSL-3dw) that are recessive at the Dw3 locus. Moderate PS hybrids (H7, H8, H11, and H12) that produced grain panicles at harvest showed high biomass yield plasticity and excessive nutrient removal as they accumulated high K concentrations in biomass tissues and high N and P in grain panicles.

09 BIOMASS FUELS↗
DOE OSTI2025

Computational Design of Cost-Effective High-Entropy Thermal/Environmental Barrier Coatings

Developing cost-effective thermal/environmental barrier coatings (TEBC) requires balance among various properties including low thermal conductivity, matching coefficient of thermal expansion (CTE), high thermal stability, high fracture toughness, and high recession resistance while being affordable. Low oxygen diffusivity is desirable as it can slow down oxygen transport to reach the underlying bond coating and hence delay oxidation of the bond coating. This project aims to design low-cost high-performance TEBC based on high entropy rare earth disilicates to protect SiC-based ceramic matrix composites from chemical and thermal attack for better performance of components in the hot section of gas turbine engines. To accelerate the TEBC design, we utilize first-principles density functional theory to predict key properties including phase stability, CTE, lattice thermal conductivity, temperature-dependent elastic constants, and oxygen diffusivity. Alloying elements including Yb, Y, Er, Eu, Gd, Lu, La, and Ce are considered, and modeling prediction are compared with available experimental results.

coefficient of thermal expansion↗