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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 127 records · Page 7
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

A high-order finite difference method for moving immersed domain boundaries and material interfaces

Here, we present a high-order sharp treatment of immersed moving domain boundaries and material interfaces, and apply it to the advection-diffusion equation in two and three dimensions. The spatial discretization combines dimension-split finite difference schemes with an immersed boundary treatment based on a weighted least-squares reconstruction of the solution, providing stable discretizations with up to sixth order accuracy for diffusion terms and third order accuracy for advection terms. The temporal discretization relies on a novel strategy for maintaining high-order temporal accuracy in problems with moving boundaries that minimizes implementation complexity and allows arbitrary explicit or diagonally-implicit Runge-Kutta schemes. The approach is broadly compatible with popular PDE-specialized Runge-Kutta time integrators, including low-storage, strong stability preserving, and diagonally implicit schemes. Through numerical experiments we demonstrate that the full discretization maintains high-order spatial and temporal accuracy in the presence of complex 3D geometries and for a range of boundary conditions, including Dirichlet, Neumann, and flux conditions with large jumps in coefficients.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

The effect of metal–insulator interface interactions on electrical transport in granular metals

Here, we present an in-depth study of metal–insulator interfaces within granular metal (GM) films and correlate their interfacial interactions with structural and electrical transport properties. Nominally 100 nm thick GM films of Co and Mo dispersed within yttria-stabilized zirconia (YSZ), with volumetric metal fractions (φ) from 0.2–0.8, were grown by radio frequency co-sputtering from individual metal and YSZ targets. Scanning transmission electron microscopy and DC transport measurements find that the resulting metal islands are well-defined with 1.7–2.6 nm average diameters and percolation thresholds between φ = 0.4–0.5. The room temperature conductivities for the φ = 0.2 samples are several orders of magnitude larger than previously-reported for GMs. X-ray photoemission spectroscopy indicates both oxygen vacancy formation within the YSZ and band-bending at metal–insulator interfaces. The higher-than-predicted conductivity is largely attributed to these interface interactions. In agreement with recent theory, interactions that reduce the change in conductivity across the metal–insulator interface are seen to prevent sharp conductivity drops when the metal concentration decreases below the percolation threshold. These interface interactions help interpret the broad range of conductivities reported throughout the literature and can be used to tune the conductivities of future GMs.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Sn-InAs Nanowire Shadow-Defined Josephson Junctions

Hybrid superconductor–semiconductor platforms are foundational to advancing quantum information technologies, motivating the integration of materials with clean interfaces, robust superconductivity, and scalable architectures. Here, in this work, we report the synthesis and analysis of inclined InAs nanowires, conformally coated with β-Sn shells. These nanowires extend in opposite in-plane directions, forming a self-aligned, criss-cross network. This enables the deterministic formation of nanowire-shadow Josephson junctions through angle-controlled, low-temperature Sn deposition. Structural characterization shows uniform polycrystalline β-Sn shells forming a sharp, diffusion-free interface with InAs. Low-temperature transport measurements reveal a hard induced superconducting gap ≈ 600 μeV, switching currents up to ≈ 500 nA, and parallel magnetic field resilience beyond 1T. These results establish β-Sn/InAs nanowire networks as a promising platform for superconducting qubits, low-noise microwave devices, and the exploration of exotic superconducting phases including triplet pairing and topological superconductivity.

B-Sn↗
DOE OSTI2022

In situ Study on the Evolution of Atomic and Electronic Structure of LaTiO 3 /SrTiO 3 System

As with other transition-metal oxide interfaces, LaTiO 3 /SrTiO 3 interfaces exhibit interesting electronic properties, such as a two-dimensional electron gas. While the available Mott states and multiple pathways to metallicity in LaTiO 3 can lead to a variety of applications in oxide electronics, the origin of the different properties remains uncertain. Herein, utilizing real-time, in situ x-ray diffraction at the synchrotron, robust but thin LaTiO 3 /SrTiO 3 heterostructures were fabricated using oxide molecular beam epitaxy. A thickness of six unit cells was determined to be critical, at which point the LaTiO 3 /SrTiO 3 heterostructures begin to sustain sharp, well-defined interfaces. The layers of LaTiO 3 and SrTiO 3 were sufficiently thin to benefit from the finite escape length of electrons at resonant soft x-ray photoemission, and the heterostructures were transferred in vacuo after growth to another chamber for synchrotron-based x-ray photoemission spectroscopy studies. With the x-ray energy tuned to the Ti-2p resonance, the LaTiO 3 /SrTiO 3 interfaces could be probed with enough penetration depth and selectivity. It is shown that all of the heterointerfaces exhibit the two-dimensional electron gas.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Epitaxial growth and magnetic characterization of EuSe thin films with various crystalline orientations

Here, we report different growth modes and corresponding magnetic properties of thin EuSe films grown by molecular beam epitaxy on BaF 2 , Pb 1-x Eu x Se, GaAs, and Bi 2 Se 3 substrates. We show that EuSe grows predominantly in the (001) orientation on GaAs(111) and Bi 2 Se 3 , but along the (111) crystallographic direction on BaF 2 (111) and Pb 1-x Eu x Se (111). High resolution transmission electron microscopy measurements reveal a sharp and highly crystalline interface for both (001) and (111) EuSe films. In agreement with previous studies, ordered magnetic phases include antiferromagnetic, ferrimagnetic, and ferromagnetic phases. In contrast to previous studies, we found a strong hysteresis of the antiferromagnetic–ferrimagnetic transition. The ability to grow epitaxial films of EuSe on Bi 2 Se3 and of Bi 2 Se 3 on EuSe enables further investigation of interfacial exchange interactions between various phases of an insulating metamagnetic material and a topological insulator.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Substrate effects on phase formation and interfacial stability in superconducting vanadium silicide thin films

Thin films of vanadium silicide (V-silicide) in the A15 cubic phase (V 3 Si) are promising for superconducting quantum devices due to their high transition temperature and potential compatibility with scalable semiconductor fabrication. However, solid-phase synthesis often yields secondary silicide phases that degrade performance. Here, in this study, we investigate the influence of substrate properties using two silicon-on-insulator architectures: one with a polycrystalline HfO 2 buried layer (group A) and the other with amorphous SiO 2 (group B). Both systems exhibit superconductivity consistent with V 3 Si formation, yet structural analysis reveals mixed-phase films in both cases. Crucially, only group A maintains an atomically sharp and chemically stable interface, a prerequisite for phase purity. Prolonged annealing in group A reduces the unwanted V 5 Si 3 phase but also leads to the emergence of Si-rich VSi 2 , likely due to localized substrate degradation. Preliminary atomic-resolution imaging suggests that HfO 2 crystallinity may promote local phase-selective nucleation. These findings highlight the importance of substrate design in promoting phase control and maintaining interfacial integrity in superconducting silicides.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2026

Direct Determination of 3C/4H Silicon Carbide Heterophase Interfaces by Electron Ptychography

Silicon carbide is a technologically relevant material that can exist in various structural polymorphs, each with its own electronic properties. Through the controlled growth of abrupt interfaces between the polymorphs, systems with emergent properties arise from differences in local bonding and stacking sequences. Determining the structure of these interfaces provides important insights into predicting and ultimately controlling their properties. Here, in this study, we use multislice electron ptychography (MEP) to qualitatively and quantitatively analyze interfaces between 3C and 4H silicon carbide in three dimensions. Two distinct interfaces are investigated: a coherent interface between $(1\bar{1}1)$ (3C) and $(0001)$ (4H) , and an incoherent interface between $(1\bar{1}2)$ (3C) and $(1\bar{1}00)$ (4H) . At the coherent interface, MEP enables direct quantification of a sharp boundary with an inclined step, whereas at the incoherent interface, local atomic displacements are determined along dislocation cores. By quantifying the spatial distribution and atomic-scale structure of these interfaces in three dimensions, this study provides insight into the complexity of silicon carbide heteropolytype interfaces, paving the way for theoretical modeling and the development of design rules to achieve desired properties.

heterophase interface↗
DOE OSTI2023

Polyimide dynamically compressed to decomposition pressures: Two-wave structures captured by velocimetry and modeling

We performed a series of six plate impact experiments on polyimide and modeled them using new reactant and products equations of state combined with an Arrhenius rate model. The first experiment was diagnosed with embedded electromagnetic velocity gauges through which we directly observed attenuation of the lead shock to an approximately constant state over a propagation distance of roughly 4 mm. Simulated gauge profiles were in excellent qualitative agreement with experiment and suggested a sluggish chemical reaction that did not proceed to completion. The remaining five experiments were conducted in a transmission geometry and diagnosed velocimetrically at the sample/window interface. All five of these yielded profiles with a sharp shock followed by a more gradual approach to maximum interface velocity that was “rounded” to varying degree. These profiles proved difficult to interpret unambiguously due to the convolution of the reactive wave upon first shock with reflection of the lead wave and reshock or release by the window. Comparison with thermochemical calculations strongly suggests that the point of maximum interface velocity corresponds to the equilibrium reshock or release locus. We discuss the implications of this point for the practice of impedance matching based on the reflected Hugoniot of reactive materials such as polymers. The reactant and thermochemical products equations of state are developmental SESAME tables 97710 and 97720, respectively.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Surface equilibration mechanism controls the molecular packing of glassy molecular semiconductors at organic interfaces

Significance Because glasses are nonequilibrium materials, even a single-component system has an enormous number of distinct glass structures. Physical vapor deposition (PVD) is an important tool for preparing a wide range of these glasses. While the substrate can influence structure for hundreds of nanometers for crystalline and liquid crystalline systems, little is known about the structure of PVD glasses near an underlying substrate. This is important for organic electronics, as layers of PVD glasses as thin as 10 nm are used as active elements in organic light-emitting diodes, and molecular packing is vital to performance. We show that the free surface controls molecular packing of PVD glasses near a buried interface rather than the substrate, in sharp contrast with crystalline systems.

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

Probing the atomically diffuse interfaces in Pd@Pt core-shell nanoparticles in three dimensions

Deciphering the three-dimensional atomic structure of solid-solid interfaces in core-shell nanomaterials is the key to understand their catalytical, optical and electronic properties. Here, we probe the three-dimensional atomic structures of palladium-platinum core-shell nanoparticles at the single-atom level using atomic resolution electron tomography. We quantify the rich structural variety of core-shell nanoparticles with heteroepitaxy in 3D at atomic resolution. Instead of forming an atomically-sharp boundary, the core-shell interface is found to be atomically diffuse with an average thickness of 4.2 Å, irrespective of the particle’s morphology or crystallographic texture. The high concentration of Pd in the diffusive interface is highly related to the free Pd atoms dissolved from the Pd seeds, which is confirmed by atomic images of Pd and Pt single atoms and sub-nanometer clusters using cryogenic electron microscopy. These results advance our understanding of core-shell structures at the fundamental level, providing potential strategies into precise nanomaterial manipulation and chemical property regulation.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2024

Universal Bound on Effective Central Charge and Its Saturation

The effective central charge (denoted by 𝑐 eff ) is a measure of entanglement through a conformal interface, while the transmission coefficient (encoded in the coefficient 𝑐 𝐿⁢𝑅 of the two-point function of the energy-momentum tensor across the interface) is a measure of energy transmission through the interface. It has been pointed out that these two are generally different. In this Letter, we propose the inequalities, 0 ≤ 𝑐 𝐿⁢𝑅 ≤ 𝑐 eff ≤ min⁡(𝑐 𝐿 ,𝑐 𝑅 ). They have the simple but important implication that the amount of energy transmission can never exceed the amount of information transmission. We verify them using the AdS/CFT correspondence, using the perturbation method, and in examples beyond holography. We also show that these inequalities are sharp by constructing a class of interfaces that saturate them.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Strain-tunable Berry curvature in quasi-two-dimensional chromium telluride

Magnetic transition metal chalcogenides form an emerging platform for exploring spin-orbit driven Berry phase phenomena owing to the nontrivial interplay between topology and magnetism. Here we show that the anomalous Hall effect in pristine Cr 2 Te 3 thin films manifests a unique temperature-dependent sign reversal at nonzero magnetization, resulting from the momentum-space Berry curvature as established by first-principles simulations. The sign change is strain tunable, enabled by the sharp and well-defined substrate/film interface in the quasi-two-dimensional Cr 2 Te 3 epitaxial films, revealed by scanning transmission electron microscopy and depth-sensitive polarized neutron reflectometry. This Berry phase effect further introduces hump-shaped Hall peaks in pristine Cr 2 Te 3 near the coercive field during the magnetization switching process, owing to the presence of strain-modulated magnetic layers/domains. The versatile interface tunability of Berry curvature in Cr 2 Te 3 thin films offers new opportunities for topological electronics.

36 MATERIALS SCIENCE↗
DOE OSTI2021

X-ray phase contrast and absorption imaging for the quantification of transient cavitation in high-speed nozzle flows

In this work, high-flux synchrotron radiation has been employed in a time-resolved manner to characterise the distinct topology features and dynamics of different cavitation regimes arising in a throttle orifice with an abrupt flow-entry contraction. Radiographs obtained though both X-ray phase- contrast and absorption imaging have been captured at 67,890 frames per second. The flow lied in the turbulent regime (Re=35,500), while moderate (CN=2.0) to well-established (CN=6.0) cavitation conditions were examined encompassing the cloud and vortical cavitation regimes with pertinent transient features, such as cloud-cavity shedding. X-ray Phase-Contrast Imaging (XPCI), exploiting the shift in the X-ray wave phase during interactions with matter, offers sharp-refractive index gradients in the interface region. Hence, it is suitable for capturing fine morphological fluctuations of transient cavitation structures. Nevertheless, the technique cannot provide information on the quantity of vapour within the orifice. Such data have been obtained utilising absorption imaging, where beam attenuation is not associated with scattering and refraction events, and hence can be explicitly correlated with the projected vapour thickness in line-of-sight measurements. A combination of the two methods is proposed, as it has been found is capable of quantifying the vapour content arising in the complex nozzle flow, while also faithfully illustrating the dynamics of the highly-transient cavitation features.

42 ENGINEERING↗
DOE OSTI2026

A fourth order sharp immersed method for the incompressible Navier-Stokes equations with stationary and moving boundaries and interfaces

We propose a fourth order Navier-Stokes solver based on the immersed interface method (IIM), for flow problems with stationary and one-way coupled moving boundaries and interfaces. Our algorithm employs a Runge-Kutta-based projection method that maintains high-order temporal accuracy in both velocity and pressure for steady and unsteady velocity boundary conditions. Fourth order spatial accuracy is achieved through a novel fifth order IIM discretization scheme for the advection term, as well as existing high-order interface-corrected finite difference schemes for the other differential operators. Using a set of manufactured flow problems with stationary and moving boundaries, we demonstrate fourth order convergence of velocity and pressure in the infinity norm, both inside the domain and on the immersed boundaries. The solver’s performance is further validated through a range of practical flow simulations, highlighting its efficiency over a second order scheme. Finally, we showcase the ability of our immersed discretization scheme to handle interface-coupled multiphysics problems by solving a conjugate heat transfer problem with multiple immersed solids. Overall, the proposed approach robustly combines the efficiency of high order discretization schemes with the flexibility of immersed discretizations for flow problems with complex, moving boundaries and interfaces.

42 ENGINEERING↗
DOE OSTI2021

Excess free volume and structural properties of inert gas condensation synthesized nanoparticles based CuZr nanoglasses

Abstract Nanoglass (NG) as a new structure-tunable material has been investigated using both experiments and computational modeling. Experimentally, inert gas condensation (IGC) is commonly employed to prepare metallic glass (MG) nanoparticles that are consolidated using cold compression to generate an NG. In computational modeling, various methods have been used to generate NGs. However, due to the high computational cost involved, heretofore modeling investigations have not followed the experimental synthesis route. In this work, we use molecular dynamics simulations to generate an NG model by consolidating IGC-prepared Cu 64 Zr 36 nanoparticles following a workflow similar to that of experiments. The resulting structure is compared with those of NGs produced following two alternative procedures previously used: direct generation employing Voronoi tessellation and consolidation of spherical nanoparticles carved from an MG sample. We focus on the characterization of the excess free volume and the Voronoi polyhedral statistics in order to identify and quantify contrasting features of the glass-glass interfaces in the three NG samples prepared using distinct methods. Results indicate that glass-glass interfaces in IGC-based NGs are thicker and display higher structural contrast with their parent MG structure. Nanoparticle-based methods display excess free volume exceeding 4%, in agreement with experiments. IGC-prepared nanoparticles, which display Cu segregation to their surfaces, generate the highest glass-glass interface excess free volume levels and the largest relative interface volume with excess free volume higher than 3%. Voronoi polyhedral analysis indicates a sharp drop in the full icosahedral motif fraction in the glass-glass interfaces in nanoparticle-based NG as compared to their parent MG.

36 MATERIALS SCIENCE↗
DOE OSTI2022

From force chains to nonclassical nonlinear dynamics in cemented granular materials

In this letter, we present evidence for a mechanism responsible for the nonclassical nonlinear dynamics observed in many cemented granular materials that are generally classified as mesoscopic nonlinear elastic materials. We demonstrate numerically that force chains are created within the complex grain-pore network of these materials when subjected to dynamic loading. The interface properties between grains along with the sharp and localized increase of the stress occurring at the grain-grain contacts leads to a reversible decrease of the elastic properties at macroscopic scale and peculiar effects on the propagation of elastic waves when grain boundary properties are appropriately considered. These effects are observed for relatively small amplitudes of the elastic waves, i.e., within tens of microstrain, and relatively large wavelengths, i.e., orders of magnitude larger than the material constituents. The mechanics are investigated numerically using the hybrid finite-discrete-element method and match those observed experimentally using nonlinear resonant ultrasound spectroscopy.

36 MATERIALS SCIENCE↗
DOE OSTI2021

SOC Synthetic Microstructure Bank

QUICK START: Start with property_library.html (can be found by typing the filename into the query box) and use the interactive table to filter, sort, and select a microstructure with the desired properties. Search for the alphabetic code to obtain the corresponding dataset. Full description: This is a bank of 1,970 unique 3-phase electrode microstructure files. When you account for reassigning phase IDs (e.g. declare that 1=Ni and 2=pore, instead of 1=pore and 2=Ni), it actually represents 5,910 unique electrode microstructures, each of which could be considered to be either an air or a fuel electrode (e.g. declare that the phase IDs correspond to pore, Ni, and YSZ; or that they correspond to pore, LSCF, and GDC; or whatever electron-conductor and ion-conductor combination is being studied). The voxel size is 50 nm and each electrode file contains a 4x4 grid of (12.5 micron)^3 sub-volumes. If placed together in a grid, they comprise a 50x50x12.5 micron electrode (note that the interfaces between sub-volumes will be sharp; this can be mitigated via simulating annealing/relaxation). The sub-volumes can also be used individually for a reasonably sized 12.5 micron cubic region-of-interest. A user can simply consider the voxel size to be a different value to rescale the volumes (and all of their morphological features, including particle size) as desired. These microstructures were generated using DREAM3D. The general procedure is outlined in https://doi.org/10.1016/j.jpowsour.2018.03.025 The file names are an alphabetic code having to do with the input parameters used in DREAM3D when they were generated. Most users would be best served by starting with the file property_library.html or property_library_subvols.html (which lists properties for each individual subvolume). These files contain a catalogue of the actual, measured properties of every microstructure in the database. Any combination of property values can be filtered and sorted until a desired electrode is found, at which point the user can find the file corresponding to that alphabetic code. The properties in the catalogue include connected TPB density, and for each phase: phase fraction, average particle size, polydispersity of particle size, tortuosity, and connected pair-wise interfacial area. They also include what fraction of each property is connected through to the interfaces of the volume. If the desired combination of properties is not found at first, remember that the phase IDs can be re-assigned arbitrarily, e.g. swapping 1s and 2s. In fact, the database was generated with this in mind so as not to generate redundant microstructures. If the database does not contain the desired property combinations, try to search for the other possible permutations of those properties with re-assigned phase IDs. Please cite https://doi.org/10.1149/10301.0909ecst for use. Please contact the maintainer, William K. Epting, for additional information or assistance.

3D microstructure↗
DOE OSTI2026

Harnessing the Spin-Flip Radiative Lifetimes of Optically Addressable Molecular Qubits

Optically addressable molecular qubits based on spin-flip (SF) emissive transitions are promising candidates for quantum technologies due to their sharp luminescence lines and tunable optical-spin interfaces. Yet, the microscopic mechanisms controlling the spin-flip radiative lifetime of SF emitters, a key property for efficient spin readout, remain largely unexplored. Here, we present a computational study of several Cr 4+ and Mo 4+ pseudotetrahedral molecular qubits, and we identify chemical and structural features that influence the transition dipole moment associated with the SF emission, which, in turn, governs the SF radiative lifetime. We find that the magnitude of the dipole moment is governed by the multireference character of the spin-flip excited-state wave function, which can be modulated by tuning the energy separation between the d orbitals of the metal and the spin-pairing energy. Both parameters are sensitive to molecular symmetry, metal–ligand bond covalency, and bond anisotropy and leave room for modulation via ligand and metal design, as well as applied strain, which is relevant for sensing applications. Our findings provide a mechanistic framework for understanding and tuning the spin-flip radiative behavior of molecular qubits and SF emitters that may guide future advances in quantum information science.

molecular qubits↗