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All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Accelerated Design of Cost-Effective Thermal/Environmental Barrier Coatings based on High-Entropy Rare Earth Disilicates: A First-Principles Study

This project aims to design cost-effective thermal/environmental barrier coatings (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 alloy design, we utilize first-principles density functional theory (DFT) together with combinatorial chemistry methodology to predict key properties including phase stability, apparent bulk coefficient of thermal expansion (ABCTE), intrinsic lattice thermal conductivity, and temperature-dependent elastic constants. Specifically, this project focuses on β-RE2Si2O7 (RE=Yb, Y, Er, Lu, La, Ce,) with β-Yb2Si2O7 and β-Y2Si2O7 as the benchmark. Our DFT calculations predict that Er1/4Lu1/4Y3/4Yb3/4Si2O7 and Er1/2Lu1/2Y1/2Yb1/2Si2O7 have ultralow lattice thermal conductivity < 0.23 W/m/K at 1500 K and a good match of average ABCTE (5.1 - 5.2×10-6 K-1) with SiC. Owing to the low cost and abundant supply of Ce and La, the A- and G-La2Si2O7/Ce2Si2O7 disilicates are also studied. Our study shows that G-phase Ce2Si2O7 has an ultralow thermal conductivity (0.26 W/m/K at 1500 K) and the apparent bulk ABCTE (≈6.9×10-6 K-1) slightly higher than SiC, demonstrating great potential as low-cost high-performance T/EBC. However, La2Si2O7 and Ce2Si2O7 undergo an A-phase to G-phase polymorphic transition at around 1470 K.

environmental barrier coatings↗
DOE OSTI2024

Interfacial Engineering Using Covalent Organic Frameworks in Polymer Composites for High‐Temperature Electrostatic Energy Storage

Abstract The use of inorganic nanofillers has been an effective method to improve high‐temperature capacitive performance of dielectric polymers, though there are unmet challenges such as undesirable organic–inorganic compatibility, and low efficiencies and energy densities. Herein, a surface functionalization strategy using covalent organic frameworks (COFs) is employed to address such challenges in realizing high‐performing polymer composites. Specifically, core–shell structured nanoparticles, where ZrO 2 nanoparticles act as the core and a COF material forms the shell, are constructed and composited with the polyetherimide (PEI) matrix. The design leverages the high electron affinity ( E A ) of the outer COF shell to create energy traps, thereby capturing free charges and limiting electrical conduction. Concurrently, the low E A and wide bandgap of the ZrO 2 core introduce energy barriers to impede charge injection and migration. This orchestrated “energy level cascade” results in a marked reduction of leakage current and energy loss. The resulting polymer composite showcases an impressive discharged energy density of 6.21 J cm −3 at an efficiency above 90%, with a maximum discharged energy density reaching 7.43 J cm −3 at 150 °C. These performance metrics position the PEI/ZrO 2 @COF polymer composite to surpass or be on par with state‐of‐the‐art high‐temperature PEI composites and other advanced polymer dielectrics.

Xie, Zongliang↗
DOE OSTI2026

Effect of 316 stainless steel powder processing conditions on microstructure

One parameter that has both economic and performance effects in the manufacturing of steel parts is the powder feedstock used. 316 L steel powder can be produced through water atomization or gas atomization, where both the powder size and the atomization process determine the cost of powder feedstock. Gas atomized powder is spherical and has a lower oxygen content than water atomized powder, making it the preferred choice for performance, but comes at a higher financial cost. Here, in this study, various 316 L powder batches are characterized to understand physical properties and microstructural variations. Density and flowability were determined using gas pycnometry and Hall flow tests. Powder morphology and porosity were qualitatively analyzed via optical microscopy and scanning electron microscopy, Finally, transmission electron microscopy was used to determine changes in phases present. Spherical gas atomized powder of 30–100 μm contained Mn$-$Si rich oxides both on the surface and within the matrix. Meanwhile, irregular water atomized powder 30 μm in diameter contained silicon oxides without manganese. All powder particles contained a nickel rich cellular structure which was shown to support the formation of additional phases. While literature has observed general microstructural features across 316 L powder particles, transmission electron microscopy (TEM) in this study has identified variations in precipitation and cell structures. Information regarding morphology, flowability, density, and phase distributions can be applied to understand variations in part consolidation, which will in turn show which powder aspects are significant for production.

Chemical segregation↗
DOE OSTI2021

(U) A Linear Response Model Predicts Reactivity From a Density Profile

We tested the ability to predict the system reactivity, described by alpha, given a density profile using a simple linear system response. We generated a suite of 1-dimensional density profiles that consisted of nominal density, a discontinuity, and a decay. These profiles were prescribed a functional form and the mass was conserved in all cases. From these density profiles, we calculated the alpha value of the 3-dimensional system.We calculated a linear response function given a training set of the 1-dimensional density profiles, and the system reactivity described by alpha. We tested the robustness of the response function using the remaining test data. Our results showed very good agreement between the predicted and calculated test values, where the distribution of alpha differences was centered about zero and had a standard deviation of 0.005 gens/shake. The predicted and calculated alpha values did not significantly differ (t=-0.0009 p<0.99). We used Singular Value Decomposition (SVD) to reduce the matrix rank by retaining95% of the cumulative singular value contributions. This reduced the matrix rank by 91.7%. We generated the linear response matrix and calculated the difference between the predicted and calculated alpha values. Using the reduced order matrix, we showed good agreement between the predicted and calculated alpha values where the distribution of differences was centered near zero, the standard deviation was 0.006 gens/shake, and the statistical t-test showed good agreement (t=0.02, p<0.98). These results show a linear relationship between a series of 1-dimensional density profiles,where the mass was conserved, and the system reactivity. The next steps of this work will be to investigate the linear response using 2-dimensional density profiles.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

Molecular-Dynamics Analysis of the Mechanical Behavior of Plasma-Facing Tungsten

We report a systematic computational analysis of the mechanical behavior of plasma-facing component (PFC) tungsten focusing on the impact of void and helium (He) bubble defects on the mechanical response beyond the elastic regime. Specifically, we explore the effects of porosity and He atomic fraction on the mechanical properties and structural response of PFC tungsten, at varying temperature and bubble size. We find that the Young modulus of defective tungsten undergoes substantial softening that follows an exponential scaling relation as a function of matrix porosity and He atomic content. Beyond the elastic regime, our high strain rate simulations reveal that the presence of nanoscale spherical defects (empty voids and He bubbles) reduces the yield strength of tungsten in a monotonically decreasing fashion, obeying an exponential scaling relation as a function of tungsten matrix porosity and He concentration. Our detailed analysis of the structural response of PFC tungsten near the yield point reveals that yielding is initiated by emission of dislocation loops from bubble/matrix interfaces, mainly 1/2<111> shear loops, followed by gliding and growth of these loops and reactions to form <100> dislocations. Furthermore, dislocation gliding on the <111>{211} twin systems nucleates 1/6<111> twin regions in the tungsten matrix. These dynamical processes reduce the stress in the matrix substantially. Subsequent dislocation interactions and depletion of the twin phases via nucleation and propagation of detwinning partials lead the tungsten matrix to a next deformation stage characterized by stress increase during applied straining. Furthermore, our structural analysis reveals that the depletion of twin boundaries (areal defects) is strongly impacted by the density of He bubbles at higher porosities. After the initial stress relief upon yielding, increase in the dislocation density in conjunction with decrease in the areal defect density facilitates the initiation of dislocation-driven deformation mechanisms in the PFC crystal.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Structural Changes during the Conversion Reaction of Tungsten Oxide Electrodes with Tailored, Mesoscale Porosity

In-plane tungsten oxide nanostructures, including hexagonally patterned cylinders and holes in a matrix, were fabricated via sequential infiltration synthesis (SIS) on self-assembled block copolymer templates. Using the tailored morphology and porosity of these model electrodes with in situ grazing incidence small angle X-ray scattering, the intrinsic structural change of nanoscale active materials during the conversion reaction of WO 3 + 6Li ↔ W + 3 Li 2 O was investigated at controlled electrochemical conditions. Reversible electrode volume expansion and contraction was observed during lithiation and delithiation cycles, respectively. The potential where electrode’s thickness expansion started was ~1.6 V, which is close to thermodynamically expected one for conversion reaction of WO 3 with lithium (1.65 V). The temporal evolution of the electrode volume at constant electrode potentials revealed high overpotential for bulk lithiation and slow conversion reaction kinetics, despite the tailored porosity of the SIS electrodes. Oxide cylinders showed smaller overall electrode thickness change, likely due to unconstrained lateral volume change, as compared to a matrix with holes. On the other hand, better connectivity and guided volume change of the latter electrode morphology provided improved cycling stability. Additionally, heterogeneity in an electrode, from internal pores and density gradients, was found to aggravate the fragmentation of the electrode during conversion reaction. Insights into oxide conversion reaction kinetics and the relationship between electrode mesostructure and cycling behavior obtained from this study can help guide the more rational design of conversion electrode for high performing batteries.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Cyclic olefin copolymer-based reinforced anion exchange membranes for water electrolyzers

Anion exchange membranes (AEMs) have emerged as a promising technology for water electrolysis in hydrogen production since they offer significant cost reduction in choices of electrocatalysts and bipolar plates. However, AEMs satisfying multiple requirements of high ionic conductivity, good chemical stability, robust mechanical properties, scalable synthesis, and low manufacturing costs are rare. Herein, we introduce quaternary ammonium functionalized cyclic olefin copolymers (COCs) as a new class of chemically stable and low-cost AEM materials. To further enhance the mechanical robustness, we prepared reinforced composite AEMs by impregnating the ionically functionalized COC into a mechanically robust matrix. The resulting reinforced composite membrane exhibits a high hydroxide conductivity of 127 mS cm −1 and excellent mechanical strength. In water electrolyzers, the MEA demonstrated outstanding performance, achieving a current density of 2.24 A cm −2 at 1.8 V, attributable to high conductivity, enhanced mechanical properties, and good alkaline stability of the composite membrane. These results indicate that the COC-based AEMs demonstrate good potential for application in AEM electrolyzers.

08 HYDROGEN↗
DOE OSTI2026

Pressure-induced 𝐵⁢1 to 𝐵⁢2 phase transition in CeN studied by 𝑎⁢𝑏 𝑖⁢𝑛⁢𝑖⁢𝑡⁢𝑖⁢𝑜 correlation matrix renormalization theory calculations

We apply correlation matrix renormalization theory (CMRT) to cerium nitride (CeN) under pressure. For 𝐵⁢1 (NaCl-type) phase, CMRT gives an equation of state consistent with ambient pressure experiments. It produces electronic density-of-state (DOS) characterized by a sharp 4⁢𝑓 quasiparticle resonance peak pinned at the Fermi level and two subbands formed by strong hybridization between the localized Ce-4⁢𝑓 electrons and the itinerant Ce-5⁢𝑑 and N-2⁢𝑝 electrons below the Fermi level, consistent with x-ray photoemission spectroscopy experiments. Upon compression, CMRT predicts a first-order 𝐵⁢1 → 𝐵⁢2 (CsCl-type) transition with ∼11% volume collapse in agreement with experiments. Across the transition, the 4⁢𝑓 spectrum broadens, the 4⁢𝑓 orbital occupancy increases, and the hybridization with conduction states enhances, signaling a crossover from partially localized to more itinerant 4⁢𝑓 behavior. Furthermore, these features are in excellent agreement with experimental observations, demonstrating that CMRT provides a parameter-free description and prediction of correlation-driven structural and electronic transitions in rare-earth compounds.

Ab initio calculations↗
DOE OSTI2026

Chiral spin liquid and quantum phase transition in the triangular-lattice Hofstadter-Hubbard model

Recent advances in moiré engineering motivate the study of lattice models of strongly correlated electrons subjected to substantial orbital magnetic flux. We analyze the triangular-lattice Hofstadter-Hubbard model at one-quarter flux quantum per plaquette and a density of one electron per site, where a chiral spin liquid phase may exist between weak-coupling integer quantum Hall and strong-coupling 120° antiferromagnetic phases. Here, we use matrix product state methods and analytical arguments to investigate this model compactified to cylinders of finite circumference. We uncover a glide particle-hole symmetry operation which, we argue, is spontaneously broken at the quantum Hall to spin liquid transition on odd-circumference cylinders. We numerically verify the spontaneous symmetry breaking and further demonstrate that this transition is associated with algebraic long-range correlations of various spin-singlet, charge-neutral operators. For even-circumference cylinders, the transition becomes a crossover associated with a large correlation length that grows substantially with circumference. Our findings suggest that in the two-dimensional limit, the transition to a chiral spin liquid phase is continuous and features critical fluctuations of the current.

Divic, Stefan [University of Pennsylvania, Philade↗
DOE OSTI2023

Shear Assisted Processing and Extrusion (ShAPE) of Plastics: Recycling and Remolding

Polyethylene (PE) and polypropylene (PP) are often disposed as mixed plastic wastes. The challenges in recycling and upcycling these mixed polyolefin wastes lie in the difficulty in separating individual constituents in a cost-effective and scalable manner. Direct recycling the mixed PE and PP wastes in conventional melt-phase extruders typically result in a product with poor properties and low added value, because of immiscibility, phase separation, and lack of crystallinity. Friction extrusion (FE), a solid phase processing technique that has successfully extruded metal matrix composites with desired end products, has never been utilized to address the issue of recycling mixed plastic wastes. In this study, FE was performed on single-stream low-density polyethylene (LDPE), single-stream PP and mixed-stream LDPE+PP. Consolidated filaments of 2.5 mm diameter were extruded from different precursors. The thermal, infrared, and microscopic properties of extruded filaments were measured to evaluate the effects of FE process on the structure of recycled polymers. Meanwhile, the energy efficiency of FE was estimated based on extrusion rates and compared with conventional melt extrusion processes.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2025

Layer-dependent spin-resolved electronic structure of ferromagnetic triple-layered ruthenate Sr4Ru3O10

High-resolution angle- and spin-resolved photoemission spectroscopy (ARPES) of the triple-layered ruthenate Sr4Ru3O10 reveals features of the electronic structure that extend our understanding of the layered strontium ruthenates. The spectra near the Fermi energy are very different from the nonmagnetic analogues Sr2RuO4 and Sr3Ru2O7 with distinct Fermi surfaces for wide electronlike minority spin bands around the zone center and narrow holelike majority spin Fermi surface contours around the zone corners. The most dramatic results are two narrow spectral peaks ∼30 meV below the Fermi level, a spin-minority holelike band at the Brillouin zone center, and a spin-majority saddle-band van Hove singularity at the zone edge, which exhibits almost 100% spin polarization at low temperature, and a strong temperature dependent coherence-incoherence crossover attributed to Hund metal correlations. Quantitative comparison of the ARPES to spin-polarized density functional theory (DFT) calculations identify the specific antibonding and nonbonding orbital origins of the narrow bands, with a prediction of different spatial localization in the central and outer layers. This is shown to be consistent with experimental ARPES multizone matrix element intensity variations, and implicates outer-layer-specific control of the in-plane metamagnetism. The renormalization of the bands relative to the mean-field DFT, the demonstration of spin-polarized oxygen bands, and of spin-minority and spin-majority band-crossing hybridization provide a more complete picture of the magnetism which displays aspects of both delocalized and local moment behavior.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Density functional theory calculation of helium segregation and decohesion effect in W110/Ni111 interphase boundary

Density functional theory (DFT) is employed to study the preferential distribution and decohesion effect of He in a W-NiFe composite consisting of W particles embedded in an Ni-based solid solution matrix. A slab containing {110}<100>W//{111}<110>Ni interface is employed as a surrogate model for the W-NiFe system. Firstly, the fracture energy of the W/Ni interphase boundary (IB) (4.37 J/m 2 ) is higher than the cleavage energy of Ni{111} (3.82 J/m^2) and lower than the cleavage energy of W{110} (6.60 J/m 2 ). The comparison shows that the cohesion of the IB is stronger than the Ni{111} planes that are away from the IB. However, the cohesion between the Ni{111} planes adjacent to the IB is found to be the weakest in this system, with a cleavage energy of 3.11 J/m 2 . Subsequently, formation energy of He is calculated in the Ni slab, W slab, and various interstitial sites in the IB. The DFT calculations show that He is significantly more stable in Ni than in W, by about 1.75 eV. Interestingly, He does not prefer to segregate at the IB as compared to bulk Ni. Nevertheless, it prefers to segregate to the region between the Ni{111} planes adjacent to the IB, and decreases the cohesion of the already weakest region. Based on an estimated amount of He gas production in 5 years under first wall neutron irradiation (neutron flux of 1.04x10 15 n/cm 2 /s), the He will decrease the cleavage energy of the weakest region by 21.2%, 15.4%, and 12.2% at 800, 1000, and 1200 C, respectively.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

The effect of Zr on precipitation in oxide dispersion strengthened FeCrAl alloys

Oxide dispersion strengthened (ODS) FeCrAl alloys are promising candidate materials for advanced nuclear reactor applications requiring high-temperature strength, corrosion resistance, and irradiation tolerance. As these alloys have increased in compositional complexity through attempts to use highly reactive elements such as Zr to refine particle sizes and optimize nanoprecipitate dispersion characteristics, much debate has ensued as to the effects of these alloying element additions on alloy properties. In an attempt to reconcile differences in nanoprecipitate distributions reported in the literature over the past decade, a detailed investigation of a recently developed ODS FeCrAl alloy with nominal composition Fe–10Cr-6.1Al-0.3Zr+0.3Y 2 O 3 is presented here using a combination of atom probe tomography (APT), scanning/transmission electron microscopy (S/TEM), and computational thermodynamics modeling. It is illustrated that based on the amount of Zr available in the lattice, Zr competes with Al and Cr to form carbides and nitrides as opposed to oxygen-rich precipitates. This alloy system has a high number density (>10 23 m -3 ) of ~2–4 nm diameter (Y,Al,O)-rich nanoprecipitates, but it is shown that due to the compositional spread and unknown partitioning of Al between the matrix and precipitates, significant challenges still exist for quantifying the exact compositions of these precipitates using APT. However, the noted compositional spread is supported by identified complex oxides yttrium aluminum monoclinic (YAM) and yttrium aluminum garnet (YAG) using S/TEM. As a result of these findings, researchers developing ODS FeCrAl with reactive element additions must pay careful attention to C and N impurities when optimizing reactive element additions.

electron microscopy↗
DOE OSTI2023

Polymer-Based Thermally Stable Chemiresistive Sensor for Real-Time Monitoring of NO 2 Gas Emission

Here, we present a thermally stable, mechanically compliant, and sensitive polymer-based NO 2 gas sensor design. Interconnected nanoscale morphology driven from spinodal decomposition between conjugated polymers tethered with polar side chains and thermally stable matrix polymers offers judicious design of NO 2 -sensitive and thermally tolerant thin films. The resulting chemiresitive sensors exhibit stable NO 2 sensing even at 170 °C over 6 h. Controlling the density of polar side chains along conjugated polymer backbone enables optimal design for coupling high NO 2 sensitivity, selectivity, and thermal stability of polymer sensors. Lastly, thermally stable films are used to implement chemiresistive sensors onto flexible and heat-resistant substrates and demonstrate a reliable gas sensing response even after 500 bending cycles at 170 °C. Such unprecedented sensor performance as well as environmental stability are promising for real-time monitoring of gas emission from vehicles and industrial chemical processes.

47 OTHER INSTRUMENTATION↗
DOE OSTI2020

Chiral Magnetism and High-Temperature Skyrmions in B20-Ordered Co-Si

Magnets with chiral crystal structures and helical spin structures have recently attracted much attention as potential spin-electronics materials, but their relatively low magnetic-ordering temperatures are a disadvantage. While cobalt has long been recognized as an element that promotes high-temperature magnetic ordering, most Co-rich alloys are achiral and exhibit collinear rather than helimagnetic order. Crystallographically, the B20-ordered compound CoSi is an exception due to its chiral structure, but it does not exhibit any kind of magnetic order. Here, we use nonequilibrium processing to produce B20-ordered Co 1+ x Si 1₋ x with a maximum Co solubility of x = 0.043. Above a critical excess-Co content x c = 0.028 ), the alloys are magnetically ordered, and for x = 0.043, a critical temperature $T_c$ = 328 K is obtained, the highest among all B20-type magnets. The crystal structure of the alloy supports spin spirals caused by Dzyaloshinskii-Moriya interactions, and from magnetic measurements we estimate that the spirals have a periodicity of about 17 nm. In this work, our density-functional calculations explain the combination of high magnetic-ordering temperature and short periodicity in terms of a quantum phase transition where excess-cobalt spins are coupled through the host matrix.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Carbon Storage Technical Viability Approach (CS TVA): An Integrated Approach for Feasibility and Data Resource Assessment

There is currently a poor understanding and lack of workflow to understand the technical viability of carbon storage spatially. To address this gap, the multi-faceted Carbon Storage Technical Viability Approach (CS TVA) is being developed to incorporate CO2 storage resources, environmental and socio-economic justice (EJ/SJ) factors to enable more comprehensive assessments. The CS TVA includes a (1) matrix framework, (2) an integrated and labeled database, (3) a data availability assessment workflow, and (4) spatial data availability assessment results. This approach leverages spatial and data science analytics to communicate data density, uncertainty, and gaps. The workflow can be applied in whole or in part, based on user needs.

Rodriguez, Neyda Cordero↗
DOE OSTI2025

Advanced polymer impregnation and pyrolysis (PIP) of SiOC-based ceramic matrix composites (CMCs)

Silicon carbide (SiC) ceramic matrix composites (CMCs) are valued for their high-temperature properties, making them ideal for harsh environments. However, conventional polymer impregnation and pyrolysis (C-PIP) often result in porous composites and require numerous cycles for densification. This study introduces the advanced PIP (A-PIP) method using a crosslinked polycarbosiloxane (PCS) precursor to enhance densification efficiency. Five SiC CMCs were fabricated using C-PIP and A-PIP, with variations in fiber reinforcement and fiber coatings. A-PIP achieved up to 19 % higher density and 78 % lower porosity in 79–86 % less processing time compared to C-PIP. Moreover, SiC-SiOC composites with boron nitride-coated fibers showed significant improvements in tensile strength (11 MPa to 134 MPa) and strain at maximum strength (0.01–0.11 %), underscoring the role of weak fiber-matrix interfaces. In conclusion, these results demonstrate A-PIP's potential to produce dense, low-porosity SiC CMCs more efficiently, significantly reducing manufacturing time and costs.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Electronegativity-Guided Site Differentiation in High-Entropy Alloy for pH-universal Hydrogen Evolution Reactions

Enhancing the intrinsic activity of transition metal catalysts for the hydrogen evolution reaction (HER) remains a critical challenge in sustainable energy conversion. Herein, we report an electronegativity-guided site differentiation strategy in a single-phase CoNiCuMoW high-entropy alloy (HEA) via electrodeposition by incorporating high-electronegativity 4d/5d orbital transition metals (Mo, W) into the face-centered cubic (fcc) matrix (CoNiCu). The as-synthesized HEA demonstrates exceptional HER performance in all pH conditions, delivering an outstanding overpotential of 65 mV (alkaline), 28 mV (acidic), and 155 mV (neutral) at a current density of 100 mA cm−2, showing performance comparable to commercial Pt/C and has excellent long-term stability at high current density (1 A cm−2, 1000 h). X-Ray absorption spectroscopy (XAS) and density functional theory (DFT) calculations reveal that the incorporation of Mo/W simultaneously alters the local coordination environment and induces element-dependent charge redistribution, accompanied by a system-level d-band center downshift, thereby optimizing the hydrogen binding strength across multimetallic sites. Meanwhile, oxophilic Mo/W sites lower the water dissociation energy barrier. These synergistic effects collectively enable efficient and durable pH-universal HER performance.

Wu, Yutong↗