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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 1,315 records · Page 73
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Morphology-controlled transformation of Cu@Au core-shell nanowires into thermally stable Cu 3 Au intermetallic nanowires

Multimetallic nanowires with long-range atomic ordering hold the promise of unique physicochemical properties in many applications. Here we demonstrate the synthesis and study the stability of Cu 3 Au intermetallic nanowires. The synthesis is achieved by using Cu@Au core-shell nanowires as precursors. With appropriate Cu/Au stoichiometry, the Cu@Au core-shell nanowires are transformed into fully ordered Cu 3 Au nanowires under thermal annealing. Thermally-driven atom diffusion accounts for this transformation as revealed by X-ray diffraction and electron microscopy studies. The twin boundaries abundant in the Cu@Au core-shell nanowires facilitate the ordering process. The resulting Cu 3 Au intermetallic nanowires have uniform and accurate atomic positioning in the crystal lattice, which enhances the nobility of Cu. No obvious copper oxides are observed in fully ordered Cu 3 Au nanowires after annealing in air at 200 °C, a temperature that is much higher than those observed in Cu@Au core-shell and pure Cu nanowires. This work opens up an opportunity for further research into the development and applications of intermetallic nanowires.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2024

Permeation of niobium through grain boundaries in copper

Low mutual solubility is expected to avert interdiffusion in layered composites of phase-separating metals. However, we show that Nb diffuses through polycrystalline Cu—despite the minimal bulk solubility of these elements—due to short circuit transport of Nb along certain grain boundaries in Cu. Atomistic modeling demonstrates that Nb-permeable Cu grain boundaries exhibit negative enthalpy of mixing of Nb, resulting in an enthalpically-stabilized solution of highly mobile Nb atoms that easily diffuse through the boundary. By contrast, Mo, which also has minimal solubility with Cu, has positive enthalpy of mixing at Nb-permeable Cu grain boundaries and does not diffuse through them. Furthermore, our findings suggest material selection and grain boundary engineering as pathways for designing improved diffusion barriers and thermally stable laminate composites.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Permeation of niobium through grain boundaries in copper

Low mutual solubility is expected to avert interdiffusion in layered composites of phase-separating metals. However, we show that Nb diffuses through polycrystalline Cu—despite the minimal bulk solubility of these elements—due to short circuit transport of Nb along certain grain boundaries in Cu. Atomistic modeling demonstrates that Nb-permeable Cu grain boundaries exhibit negative enthalpy of mixing of Nb, resulting in an enthalpically-stabilized solution of highly mobile Nb atoms that easily diffuse through the boundary. By contrast, Mo, which also has minimal solubility with Cu, has positive enthalpy of mixing at Nb-permeable Cu grain boundaries and does not diffuse through them. Furthermore, our findings suggest material selection and grain boundary engineering as pathways for designing improved diffusion barriers and thermally stable laminate composites.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Tensile creep properties of NbTaTi and NbTaTiV refractory complex concentrated alloys

Refractory complex concentrated alloys (RCCAs) have emerged as promising candidates for high-temperature structural applications due to their high melting points and potential for exceptional strength, whereas their creep properties remain relatively underexplored. Here, we investigate the tensile creep behavior of NbTaTi and NbTaTiV in high vacuum to elucidate the influence of alloying on creep mechanisms. NbTaTiV exhibits higher creep resistance than NbTaTi, which is attributed to V-induced edge-dislocation-glide-controlled deformation. Microstructural analysis reveals the formation of Ti- and interstitial impurity-rich secondary phases during creep, which enhances the creep resistance without significant embrittlement. Stress exponents (∼3) and activation energies (∼those for vacancy diffusion) align with thermally activated dislocation glide-controlled creep. Despite NbTaTiV surpassing Ni-based superalloys in yield strength at elevated temperatures, its single-phase BCC structure limits creep resistance under engineering-relevant conditions, highlighting the necessity of deliberate secondary phase design to achieve competitive high-temperature performance.

Complex concentrated alloys↗
DOE OSTI2024

Uncovering grain and subgrain microstructure at the scale of additive manufacturing melt tracks with a scalable cellular automaton solidification model

Metal additive manufacturing, characterized by rapid solidification, yields refined grains with a distinctive cellular subgrain microstructure that plays a pivotal role in determining material properties. Due to the significant computational expense demanded to simulate the required physics with submicron spatial resolution, their numerical simulations have been limited to proof-of-concept studies to either 2D or small subregions of a melt pool. In this study, an open-source, scalable, solidification code, muMatScale, based on the cellular automaton method, has been developed to predict the grain and the underlying subgrain microstructure over an entire melt pool. The model incorporates flexible parallelization schemes, utilizing MPI and OpenMP GPU Offloading, in addition to appropriate multi-physics specific to non-equilibrium rapid solidification in AM. The impact of nucleation parameters on grain microstructures was investigated with a focus on grain size variations and morphology transitions. With selected nucleation parameters, the simulation predicted the grain size, subgrain morphology, crystallographic orientation, and microsegregation aligned with experimental measurements. The model demonstrates that epitaxial grain growth is a dominant factor at the melt pool boundary, influencing grain size variation under different grain sizes in the build plate while maintaining consistent primary dendrite arm spacing under identical thermal conditions. Here, the highly efficient numerical model enables large-scale simulations with a spatial resolution of 100 nm or less, unveiling unprecedented insights into thermal and solutal diffusion driven grain growth, and the subgrains with microsegregation within grains in 3D across scales. muMatScale will enable the linking of submicron length-scale microstructure to part-level material behavior by investigating fundamental solidification problems at the intercellular scale in many-track and many-layer builds.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Xenon adsorption on geological media and implications for radionuclide signatures

Here, the detection of radioactive noble gases is a primary technology for verifying compliance with the pending Comprehensive Nuclear-Test-Ban Treaty. A fundamental challenge in applying this technology for detecting underground nuclear explosions is estimating the timing and magnitude of the radionuclide signatures. While the primary mechanism for transport is advective transport, either through barometric pumping or thermally driven advection, diffusive transport in the surrounding matrix also plays a secondary role. From the study of primordial noble gas signatures, it is known that xenon has a strong physical adsorption affinity in shale formations. Given the unselective nature of physical adsorption, isotherm measurements reported here show that non-trivial amounts of xenon adsorb on a variety of media, in addition to shale. A dual-porosity model is then discussed demonstrating that sorption amplifies the diffusive uptake of an adsorbing matrix from a fracture. This effect may reduce the radioxenon signature down to approximately one-tenth, similar to primordial xenon isotopic signatures.

58 GEOSCIENCES↗
DOE OSTI2013

Syntheses, crystal structures, and optical properties of Pb{sub 6}B{sub 3}O{sub 10}X (X=F, Cl, Br)

A series of lead-containing halogen oxyborates, Pb{sub 6}B{sub 3}O{sub 10}X (X=F, Cl, Br), have been grown by high-temperature solution method and their crystal structures were determined by single-crystal X-ray diffraction. They are isostructural and crystallize in the space group Pbcm of the orthorhombic crystal system. The crystal structures are dominated by one-dimensional {sub ∞}[(Pb{sub 4}O)(BO{sub 3}){sub 3}] “Zig-Zag”-chains, while the remaining Pb atoms and X (X=F, Cl, Br) atoms are filled to balance the charge. Compared with the previously reported compound Pb{sub 4}O(BO{sub 3}){sub 2} (the molecular formula Pb{sub 4}O(BO{sub 3}){sub 2} can be regarded as Pb{sub 6}B{sub 3}O{sub 10.5}) with the space group Aba2, the structures of Pb{sub 6}B{sub 3}O{sub 10}X (X=F, Cl, Br) are completely different from that of Pb{sub 4}O(BO{sub 3}){sub 2}. IR spectroscopy, UV–vis-NIR diffuse reflectance spectroscopy, thermal analysis, and theoretical calculations were also performed on the reported materials. Highlights: • A new family of lead-containing halogen oxyborates, Pb{sub 6}B{sub 3}O{sub 10}X (X=F, Cl, Br), have been grown by high-temperature solution method. • Owing to the introduction of X atoms into Pb{sub 4}O(BO{sub 3}){sub 2}, the structures of Pb{sub 6}B{sub 3}O{sub 10}X are completely different. • The crystal structures are dominated by one-dimensional {sub ∞}[(Pb{sub 4}O)(BO{sub 3}){sub 3}] “Zig-Zag”-chains.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Uncovering metallic glasses hidden vacancy-like motifs using machine learning

Vacancies are a ubiquitous type of defect in crystalline materials that can affect their properties and behavior, including atomic diffusivity, deformation processes, thermal conductivity, and electrical conductivity. While well-defined in crystals, it is challenging to identify such topological footprints in the amorphous structure of metallic glasses (MGs). Here, we uncover an unforeseen vacancy-like structural motif named Q7, which refers to an atomic Voronoi polyhedron with seven quadrangular faces, by investigating MG local atomic configurations with the help of machine learning. The Q7 motif exhibits characteristics similar to crystalline vacancies and plays a significant role in short-range structural disorder in MGs. The atoms at the center of the Q7 motif display larger local entropy, atomic volume, and local tension. Additionally, its concentration follows an Arrhenius-like relationship with temperature, accurately indicating the glass transition temperature, and is strongly correlated with the yield and failure of MGs during mechanical deformation. The discovery of the Q7 motif provides new insights into understanding the intricate relationship between local disorder and structural relaxation in MGs, offering a remarkable ability to predict their thermal and mechanical behavior. This potentially paves the way for enhancements in the design and manufacturing processes of MGs and other amorphous materials.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Versatile TRISO fuel particle modeling in Bison

Tri-structural isotropic (TRISO) fuel particles are a key component in several previous and current reactors as well as in a variety of novel nuclear reactor designs. Interest in TRISO fuel is on the rise, necessitating considerable computer modeling of TRISO fuel behavior in order to support related design and licensing activities. The Bison nuclear fuel performance code, which offers a full set of capabilities for modeling TRISO fuels, makes it easier to explore the various important aspects of TRISO fuel behavior. One key advantage of Bison is its ability to create meshes in 1D, 2D, and 3D. Users can customize these meshes for specific geometries, mesh densities, and use cases. This enables a wide variety of analyses, including thermal, structural, mass diffusion, homogenization, and statistical failure analyses. Furthermore, the meshing capability simplifies analysts’ workflows. The inherent mesh generation capability eliminates the need for separate mesh-generating software and mesh file management. Also, the fact that the meshes are customizable makes it straightforward to automate an investigation over a range of geometric parameters or mesh densities. Here, the present paper highlights the ease with which Bison may be used to create meshes for both simple and relatively complex TRISO fuel particles, and it explores the types of analyses enabled by these meshes.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2023

Measuring Photoexcited Electron and Hole Dynamics in ZnTe and Modeling Excited State Core-Valence Effects in Transient Extreme Ultraviolet Reflection Spectroscopy

Transient extreme ultraviolet (XUV) spectroscopy is becoming a valuable tool for characterizing solar energy materials because it can separate photoexcited electron and hole dynamics with element specificity. We use surface-sensitive femtosecond XUV reflection spectroscopy to separately measure photoexcited electron, hole, and band gap dynamics of ZnTe, a promising photocathode for CO 2 reduction. We develop an ab initio theoretical framework based on density functional theory and the Bethe-Salpeter equation to robustly assign the complex transient XUV spectra to the material's electronic states. Applying this framework, we identify the relaxation pathways and quantify their time scales in photoexcited ZnTe, including subpicosecond hot electron and hole thermalization, surface carrier diffusion, ultrafast band gap renormalization, and evidence of acoustic phonon oscillations.

14 SOLAR ENERGY↗
DOE OSTI2016

Planck intermediate results: XXX. The angular power spectrum of polarized dust emission at intermediate and high Galactic latitudes

The polarized thermal emission from diffuse Galactic dust is the main foreground present in measurements of the polarization of the cosmic microwave background (CMB) at frequencies above 100 GHz. In this study we exploit the uniqueness of the Planck HFI polarization data from 100 to 353 GHz to measure the polarized dust angular power spectra C ℓ EE and C ℓ BB over the multipole range 40 <ℓ< 600 well away from the Galactic plane. These measurements will bring new insights into interstellar dust physics and allow a precise determination of the level of contamination for CMB polarization experiments. Despite the non-Gaussian and anisotropic nature of Galactic dust, we show that general statistical properties of the emission can be characterized accurately over large fractions of the sky using angular power spectra. The polarization power spectra of the dust are well described by power laws in multipole, C ℓ ∝ ℓ α , with exponents α EE,BB = -2.42 ± 0.02. The amplitudes of the polarization power spectra vary with the average brightness in a way similar to the intensity power spectra. The frequency dependence of the dust polarization spectra is consistent with modified blackbody emission with β d = 1.59 and T d = 19.6 K down to the lowest Planck HFI frequencies. We find a systematic difference between the amplitudes of the Galactic B- and E-modes, C ℓ BB /C ℓ EE = 0.5. We verify that these general properties are preserved towards high Galactic latitudes with low dust column densities. We show that even in the faintest dust-emitting regions there are no “clean” windows in the sky where primordial CMB B-mode polarization measurements could be made without subtraction of foreground emission. Finally, we investigate the level of dust polarization in the specific field recently targeted by the BICEP2 experiment. Extrapolation of the Planck 353 GHz data to 150 GHz gives a dust power D ℓ BB ≡ ℓ(ℓ+1)C ℓ BB /(2π) of 1.32 × 10 -2 μK CMB 2 over the multipole range of the primordial recombination bump (40 <ℓ< 120); the statistical uncertainty is ± 0.29 × 10 -2 μK CMB 2 and there is an additional uncertainty (+0.28, -0.24) × 10 -2 μK CMB 2 from the extrapolation. Finally, this level is the same magnitude as reported by BICEP2 over this ℓ range, which highlights the need for assessment of the polarized dust signal even in the cleanest windows of the sky.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2013

Carbon mediated reduction of silicon dioxide and growth of copper silicide particles in uniform width channels

We show that surface arc-discharge deposited carbon plays a critical intermediary role in the breakdown of thermally grown oxide diffusion barriers of 90 nm on a silicon wafer at 1035 °C in an Ar/H{sub 2} atmosphere, resulting in the formation of epitaxial copper silicide particles in ≈ 10 μm wide channels, which are aligned with the intersections of the (100) surface of the wafer and the (110) planes on an oxidized silicon wafer, as well as endotaxial copper silicide nanoparticles within the wafer bulk. We apply energy dispersive x-ray spectroscopy, in combination with scanning and transmission electron microscopy of focused ion beam fabricated lammelas and trenches in the structure to elucidate the process of their formation.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Role of Fe impurity complexes in the degradation of GaN/AlGaN high-electron-mobility transistors

Recent experiments show that GaN/AlGaN high-electron-mobility transistors suffer from significant current collapse, which is caused by an increase in the concentration of traps with energy levels 0.5–0.6 eV below the conduction-band edge. This increase in trap concentration is consistent with thermally activated defect diffusion, but the responsible defect complexes have not been identified. It has been suggested that the defect complex may contain iron because of the proximity of the Fe-doped GaN substrate. Here, we report first-principles density-functional calculations of substitutional iron complexes, investigate their properties, and show that the Fe{sub Ga}-V{sub N} complex has properties that account for the observed degradation.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

On the origin of resistive switching volatility in Ni/TiO{sub 2}/Ni stacks

Resistive switching and resistive random access memories have attracted huge interest for next generation nonvolatile memory applications, also thought to be able to overcome flash memories limitations when arranged in crossbar arrays. A cornerstone of their potential success is that the toggling between two distinct resistance states, usually a High Resistive State (HRS) and a Low Resistive State (LRS), is an intrinsic non-volatile phenomenon with the two states being thermodynamically stable. TiO{sub 2} is one of the most common materials known to support non-volatile RS. In this paper, we report a volatile resistive switching in a titanium dioxide thin film sandwiched by two nickel electrodes. The aim of this work is to understand the underlying physical mechanism that triggers the volatile effect, which is ascribed to the presence of a NiO layer at the bottom interface. The NiO layer alters the equilibrium between electric field driven filament formation and thermal enhanced ion diffusion, resulting in the volatile behaviour. Although the volatility is not ideal for non-volatile memory applications, it shows merit for access devices in crossbar arrays due to its high LRS/HRS ratio, which are also briefly discussed.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Effect of thermal oxidation on helium implanted 316L stainless steel

The effect of thermal oxide layer on He implanted 316L stainless steel was studied to evaluate experimentally how thermal oxidation affects the diffusion and distribution of He in the material. In the case of thermal oxidation of a He implanted sample, with an increase in oxidation time, the max swelling height increases logarithmically as a function of time and finally saturates for all samples except for the lowest dose of implanted He. Concerning TEM results, two void regions are identified. Similar to the calculation, the total irradiated depth was around 250 nm and the large void region was formed around 100–150 nm depth. On the other hand, the small void region was observed immediately under oxide layer from the thermal oxidation. In contrast, there were no voids in the altered zone near the metal/oxide interface in the non-thermal oxidized/He implanted sample. This description of the phenomena was justified using the Kirkendall effect and the Point Defect Model.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Superdiffusive transport of energy in one-dimensional metals

Metals in one spatial dimension are described at the lowest energy scales by the Luttinger liquid theory. It is well understood that this free theory, and even interacting integrable models, can support ballistic transport of conserved quantities including energy. In contrast, realistic one-dimensional metals, even without disorder, contain integrability-breaking interactions that are expected to lead to thermalization and conventional diffusive linear response. We argue that the expansion of energy when such a nonintegrable Luttinger liquid is locally heated above its ground state shows superdiffusive behavior (i.e., spreading of energy that is intermediate between diffusion and ballistic propagation), by combining an analytical anomalous diffusion model with numerical matrix-product–state calculations on a specific perturbed spinless fermion chain. Different metals will have different scaling exponents and shapes in their energy spreading, but the superdiffusive behavior is stable and should be visible in time-resolved experiments.

Bulchandani, Vir B.↗
DOE OSTI2024

Neutronics and Thermo-Fluids Simulation of Generic Pebble-Bed Fluoride-Salt-Cooled High-Temperature Reactor

The fluoride-salt-cooled high-temperature reactor (FHR) is one of the advanced reactors that has been attracting considerable interest from both the research community and the nuclear industry. To help facilitate the nuclear community's familiarity with the FHR, Kairos Power has developed a generic FHR (gFHR) benchmark. In the research performed here, this benchmark was used to assess innovative modeling methods that combine stochastic and deterministic computer codes to perform the design and analysis of the gFHR. Further, the Monte Carlo code Serpent 2 was used to generate few-group cross sections that were then used in the neutron diffusion and thermal-fluids code AGREE to perform full-core neutronics and thermal-fluids steady-state and transient core analysis. The Argonne National Laboratory code SAM was then used to model the gFHR system and to simulate the load-follow operation of the gFHR.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2013

CONSISTENT SCALING LAWS IN ANELASTIC SPHERICAL SHELL DYNAMOS

Numerical dynamo models always employ parameter values that differ by orders of magnitude from the values expected in natural objects. However, such models have been successful in qualitatively reproducing properties of planetary and stellar dynamos. This qualitative agreement fuels the idea that both numerical models and astrophysical objects may operate in the same asymptotic regime of dynamics. This can be tested by exploring the scaling behavior of the models. For convection-driven incompressible spherical shell dynamos with constant material properties, scaling laws had been established previously that relate flow velocity and magnetic field strength to the available power. Here we analyze 273 direct numerical simulations using the anelastic approximation, involving also cases with radius-dependent magnetic, thermal, and viscous diffusivities. These better represent conditions in gas giant planets and low-mass stars compared to Boussinesq models. Our study provides strong support for the hypothesis that both mean velocity and mean magnetic field strength scale as a function of the power generated by buoyancy forces in the same way for a wide range of conditions.

79 ASTRONOMY AND ASTROPHYSICS↗