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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 1,783 records · Page 99
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Thin Film Characterization on Cu/SnAg Solder Interface for 3D Packaging Technologies

Copper is a commonly used interconnect metal in microelectronic interconnects due to its exceptional electrical and thermal properties. Particularly in applications of the 2.5 and 3D integration, Cu is utilized in through-silicon-vias (TSVs) and flip chip interconnects between microelectronic chips for providing miniaturization, lower power and higher performance than current 2D packaging approaches. Furthermore, SnAg capped Cu pillars are a common high-density interconnect technology for flip chip bonding. For these interconnects, specific properties of the Cu surface, such as roughness and cleanliness, are an important factor in the process to ensure quality solder bumps. During electroplating, tight processing parameters must be met so that defects are avoided, and high bump uniformity is achieved. An understanding of the interactions at the solder and Cu pillar interface is needed, based on the electroplating parameters, to determine the best method for populating solder on the wafer surface. In this study, surface treatment techniques such as oxygen plasma cleaning were performed on the Cu surfaces and the SnAg plating chemistry for depositing the solder were evaluated through hull cell testing to qualitatively determine the range of current densities to investigate. It was observed that current density while plating played a large role in solder bump deposition morphology. At the higher current densities greater than 60 mA/cm 2 , bump height non-uniformity and dendritic growth are observed and at lower current densities, less than or equal to 60 mA/cm 2 , uniform, continuous bump height occurred.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Low Impedance Cathode/Electrolyte Interfaces for High Energy Density Solid-State Batteries

All-solid-state batteries (ASSBs) using a ceramic fast Li-ion conductor as a solid-state electrolyte (SSE) have been proposed as a promising strategy to significantly increase the energy density of lithium batteries. Due to their high ion conductivity and excellent stability, Li-stuffed garnets exhibit the most promising physical and chemical properties for SSEs. However, the typical microstructure, thick (>100 μm) bulk electrolyte and simple planar electrode/electrolyte interfaces, combined with poor electrode wetting of the garnet result in excessively high area specific resistances (ASRs) that severely limit achievable current density and cell energy density. In this project, the team is building on their demonstrated expertise with garnet electrolytes and ASSBs to accomplish the following: (1) engineer interfaces to overcome high NMC/LLZ interfacial impedance and interfacial degradation; (2) develop processing and fabrication techniques to achieve high loading NMC/LLZ composite cathodes with low resistance and high cyclability; and (3) integrate the NMC/LLZ cathodes into all-solid-state Li-metal/LLZ cells to achieve high-energy-density batteries.

25 ENERGY STORAGE↗
DOE OSTI2018

Vertically Aligned and Continuous Nanoscale Ceramic–Polymer Interfaces in Composite Solid Polymer Electrolytes for Enhanced Ionic Conductivity

Among all solid electrolytes, composite solid polymer electrolytes, comprised of polymer matrix and ceramic fillers, garner great interest due to the enhancement of ionic conductivity and mechanical properties derived from ceramic–polymer interactions. Here, we report a composite electrolyte with densely packed, vertically aligned, and continuous nanoscale ceramic–polymer interfaces, using surface-modified anodized aluminum oxide as the ceramic scaffold and poly(ethylene oxide) as the polymer matrix. The fast Li + transport along the ceramic–polymer interfaces was proven experimentally for the first time, and an interfacial ionic conductivity higher than 10 –3 S/cm at 0 °C was predicted. The presented composite solid electrolyte achieved an ionic conductivity as high as 5.82 × 10 –4 S/cm at the electrode level. In conclusion, the vertically aligned interfacial structure in the composite electrolytes enables the viable application of the composite solid electrolyte with superior ionic conductivity and high hardness, allowing Li–Li cells to be cycled at a small polarization without Li dendrite penetration.

36 MATERIALS SCIENCE↗
NASA NTRS1974

Investigation of Structure-Property Relationships in Systematic Series of Novel Polymers

The results are discussed of the on-line interface of the Torsional Braid Analysis experiment to an Hierarchical Computer System for data acquisition, data reduction and control of experimental variables. Some experimental results are demonstrated and the data reduction procedures are outlined. Several modes of presentation of the final computer-reduced data are discussed in an attempt to elucidate possible interrelations between the thermal variation of the rigidity and loss parameters.

Gillham, J. K.↗
NASA NTRS1999

Aspects of Turbulent / Non-Turbulent Interfaces

A distinct boundary between turbulent and non-turbulent regions in a fluid of otherwise constant properties is found in many laboratory and engineering turbulent flows, including jets, mixing layers, boundary layers and wakes. Generally, the flow has mean shear in at least one direction within t he turbulent zone, but the non-turbulent zones have no shear (adjacent laminar shear is a different case, e.g. transition in a boundary layer). There may be purely passive differences between the turbulent and non-turbulent zones, e.g. small variations in temperature or scalar concentration, for which turbulent mixing is an important issue. The boundary has several major characteristics of interest for the present study. Firstly, the boundary advances into the non-turbulent fluid, or in other words, nonturbulent fluid is entrained. Secondly, the change in turbulence properties across the boundary is remarkably abrupt; strong turbulent motions come close to the nonturbulent fluid, promoting entrainment. Thirdly, the boundary is irregular with a continually changing convoluted shape, which produces statistical intermittency. Its shape is contorted at all scales of the turbulent motion.

Bisset, D. K.↗
DOE OSTI2022

Coupling Subsurface and Above-Surface Models for Optimizing the Design of Borefields and District Heating and Cooling Systems

Accurate dynamic energy simulation is important for the design and sizing of district heating and cooling systems with geothermal heat exchange for seasonal energy storage. Current modeling approaches in building and district energy simulation tools typically consider heat conduction through the ground between boreholes without flowing groundwater. While detailed simulation tools for subsurface heat and mass transfer exist, these fall short in simulating above-surface energy systems. To support the design and operation of such systems, the study developed a coupled model including a software package for building and district energy simulation, and software for detailed heat and mass transfer in the subsurface. For the first, it uses the open-source Modelica Buildings Library, which includes dynamic simulation models for building and district energy and control systems. For the heat and mass transfer in the soil, it uses the TOUGH simulator. The TOUGH family of codes can model heat and multi-phase, multi-component mass transport for a variety of fluid systems, as well as chemical reactions, in fractured porous media. The study validated the coupled modeling approach by comparing the simulation results with one from the g-function based ground response model. It then looked into effects when the water table and the regional groundwater flow are considered in the ground, from the perspective of heat exchange between borehole and ground, and the electrical consumption of the district heating and cooling systems. To access the simulation models, please find the links in the submission: -- For coupled approach validation: see model Buildings.Fluid.Geothermal.Borefields.Examples.BorefieldsWithTough and Buildings.Examples.DistrictReservoirNetworks.Examples.Reservoir3Variable_TOUGH from the "Modelica Building Library" resource, branch issue1495_tough_interface, commit a2667c0. -- For the study of the effect of water table: see model Buildings.Examples.DistrictReservoirNetworks.Examples.Reservoir3Variable_TOUGH from he "Modelica Building Library" resource, branch issue1495_tough_interface_moreIO, commit 760de49. -- For the study of the effect of regional groundwater flow: see Buildings.Examples.DistrictReservoirNetworks.Examples.Reservoir3Variable_TOUGH from he "Modelica Building Library" resource, branch issue1495_tough_interface_moreIO_3D, commit c2a2d2a. The coupling interface script "GrounResponse.py" can be found from the above links in the folder Buildings/Resources/Python-Sources. Also, the needed files for TOUGH simulation are in the folder Buildings/Resources/Python-Sources/ToughFiles that can be accessed through the above links. A brief description of these files is given below; detailed specifications for the first three files may be found in the TOUGH3 Users Guide (Jung et al., 2018) https://tough.lbl.gov/documentation/tough-manuals/. (1) INCON - initial conditions for each grid block (2) INFILE - main input file with material properties and control parameters (3) MESH - description of the computational grid (4) readsave - Modelica/TOUGH interface program: read the final output of TOUGH simulation after TOUGH time step and prepare for transfer to Modelica for next Modelica time step (5) readsave.inp - input parameters for program readsave (6) writeincon - Modelica/TOUGH interface program: write the output of Modelica after Modelica time step and prepare for transfer to TOUGH as initial conditions for the next TOUGH step (7) writeincon.inp - input parameters for program writeincon

15 GEOTHERMAL ENERGY↗
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 OSTI2023

Mechanical properties of an Al 10 Nb 20 Ta 15 Ti 30 V 5 Zr 20 A2/B2 refractory superalloy and its constituent phases

Refractory superalloys (RSAs) are a new class of high-temperature structural materials consisting of a nanometer-sized mixture of two coherent A2 (disordered BCC) and B2 (ordered) phases. While these RSAs typically exhibit superior mechanical properties at elevated temperatures, they suffer from limited plasticity at lower temperatures, often attributed to the continuous ordered B2 matrix in these two-phase alloys. To knowledgably control the microstructure and mechanical properties of these alloys, the properties of the constitutive phases in RSAs should be known. Currently this information is absent. Here, in the present work, the microstructure and mechanical properties (at 20–1200 °C) of a candidate Al 0.5 NbTa 0.8 Ti 1.5 V 0.2 Zr RSA and two single-phase alloys, which compositions correspond to the compositions of the A2 and B2 phases in the selected RSA, are reported. Interestingly, and quite unexpectedly, the intrinsic mechanical behavior of the constituent A2 and B2 phases, deciphered for the first time in the present study, revealed that they are softer and substantially more ductile than the parent two-phase RSA. Furthermore, the ordered B2 phase exhibits a deformation twinning mechanism leading to twinning induced plasticity (TWIP) coupled with a low APB energy and activity of 1/2<111> dislocations. These mechanisms are thought to be responsible for the high plasticity of the ordered B2 phase. The results presented here question the current assumption that the ordered B2 phase in these RSAs has limited plasticity and strongly indicate that the nature of the B2/A2 interface boundaries and coherency strengthening play an important role in controlling the mechanical properties of the two-phase RSA.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Thermomechanical Cleave of Polycrystalline CdTe Solar Cells and its Applications: A Review

One of the primary research challenges for cadmium telluride (CdTe) solar cells is addressing its open‐circuit voltage ( V OC ) deficit. While theoretical studies and single crystal work show V OC > 1 V is possible, devices remain stubbornly low at ≈800–900 mV. As absorber opto‐electronic properties (e.g., hole density, carrier lifetime) are improved, device modeling suggests that interfaces become limiting. Because CdTe‐based devices are typically grown in the superstrate configuration, the back interface is relatively accessible for manipulation and study, while the front interface (i.e., the heterojunction region) is buried under microns of material and inaccessible. NREL has developed a novel technique to thermomechanically cleave polycrystalline CdTe device stacks directly at the front interface, enabling characterization and controlled manipulation of this important region. Herein, recent work, primarily from NREL, will be reviewed, including considerations for achieving successful delamination; key scientific discoveries about the front interface that have been enabled by this technique; and practical applications, such as flexible, low‐cost solar with high power‐to‐weight ratio.

14 SOLAR ENERGY↗
DOE OSTI2024

A Shock Stabilization of the HLLC Riemann Solver for the Carbuncle Instability

The HLLC approximate Riemann solver improves upon the HLL Riemann solver by resolving contact discontinuities. This is a particularly desirable property for multi-material codes in which problems usually contain material interfaces. However, the HLLC solver is known to suffer from the carbuncle phenomenon, a numerical instability most apparent at grid-aligned shocks in multi-dimensional simulations. Many problems of interest, including high energy-density physics applications, require the accurate resolution of both material interfaces and hydrodynamic shocks. A variety of methods have been developed to cure this instability, with varying degrees of complexity. The objective of this work is to describe a simple approach to modify the HLLC Riemann solver and prevent the carbuncle instability. Here, the method is then demonstrated for assorted two-dimensional test problems known to exhibit the shock instability. The performance of the new solver is compared with that of the standard HLL and HLLC Riemann solvers.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2018

Polychromatic Arm Exponents for the Critical Planar FK-Ising Model

Schramm–Loewner evolution (SLE) is a one-parameter family of random planar curves introduced by Schramm in 1999 as the candidates for the scaling limits of the interfaces in the planar critical lattice models. This is the only possible process with conformal invariance and a certain “domain Markov property”. In 2010, Chelkak and Smirnov proved the conformal invariance of the scaling limits of the critial planar FK-Ising model which gave the convergence of the interface to SLE{sub 16/3}. We derive the arm exponents of SLE{sub κ} for κ∈(4,8). Combining with the convergence of the interface, we derive the arm exponents of the critical FK-Ising model. We obtain six different patterns of boundary arm exponents and three different patterns of interior arm exponents of the critical planar FK-Ising model on the square lattice.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

Study on Interfacial Phenomena in Aluminum–Aluminum Bimetal Fabricated by Extrusion at Different Temperatures

Aluminum–aluminum bimetal was prepared by spray-formed Al22Si alloy and ZL102 through extrusion process under solid–solid state, semisolid state and solid–liquid state. The microstructures and bonding strength of the bimetallic interface were studied, and the fracture behaviors of different bimetallic states were compared. The results showed that perfect metallic bond is produced through the semisolid extrusion process. The bimetal through solid–solid extrusion process is a large number of particles extruding through gaps among the cracked oxide layers, thus realized the metallurgical combination with the virgin metal. The process of semisolid extrusion is to break the oxide film under the temperature and pressure to achieve the bimetallic bonding. Besides, the hard particles wrapped by liquid metal can also enhance bonding strength. The tensile strength of bimetal fabricated by semisolid extrusion shows more promising results than that made by solid–solid combination and solid–liquid combination; the tensile strength improved from 83.3 to 120.5 MPa, an increase of about 45%. The process presented in this study provides a promising and effective approach for achieving Al22Si/Zl102 bimetal with high-quality metallurgical bonded interface.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Orders of magnitude reduction in the thermal conductivity of polycrystalline diamond through carbon, nitrogen, and oxygen ion implantation

Despite the exceptional thermal and mechanical functionalities of diamond, its superlative properties are highly subject to the presence of point defects, dislocations, and interfaces. Here, polycrystalline diamond is ion implanted with C 3+ , N 3+ , and O 3+ ions at an energy of 16.5 MeV, producing an amorphous layer at the projected range and a damaged crystalline region between the surface and amorphous layer. Using time-domain thermoreflectance in combination with thermal penetration depth calculations based upon the multilayer heat diffusion equation, it is determined that reductions in the thermal conductivity can span nearly two orders of magnitude while still maintaining a polycrystalline structure within the regions thermally probed. Dynamical diffraction simulations of high-resolution x-ray diffraction measurements demonstrate the formation of a strained layer localized at the end of range, with much lower levels of strain near the surface. Furthermore, within the polycrystalline region above the amorphous layer, the average number of displacements-per-atom from the ion irradiation is found to be < 1%, with mass impurity concentrations much less than 1%. These low defect concentrations within the thermally probed region demonstrate the remarkably large impact that dilute levels of defects from the ion implantation can have on the thermal conductivity of diamond.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Interfacial magnetization enhancement and the perpendicularly magnetized component in Fe16N2 thin films

A detailed study of depth-resolved magnetization and microstructure of Fe16N2 thin films on MgO (001) and MgAl2O4 (001) substrates and Fe and Cr seed layers is presented. Two aspects of the magnetic properties of Fe16N2 thin films are discussed. First, magnetization enhancement at the interface is observed. Strain and nitrogen deficiency are discussed as possible interfacial mechanisms contributing to this enhancement. Second, the perpendicularly magnetized component (PMC) is identified in Fe16N2 thin films. Correlation with microstructural observations suggests that the PMC is associated with V-shaped grains that are not fully confined within the continuous Fe16N2 layer.

Hang, Xudong [University of Minnesota]↗
DOE OSTI2015

Visible-light-induced blue MoO{sub 3}–C{sub 3}N{sub 4} composite with enhanced photocatalytic activity

Highlights: • Novel MoO{sub 3}–C{sub 3}N{sub 4} composite was prepared by a mixing-calcination method. • The MoO{sub 3}–C{sub 3}N{sub 4} composite shows remarkably enhanced absorption of visible light. • The MoO{sub 3}–C{sub 3}N{sub 4} composite shows superior visible-light photocatalytic activity. - Abstract: Composite photocatalyst of blue MoO{sub 3}/g-C{sub 3}N{sub 4} (denoted as MoO{sub 3}–C{sub 3}N{sub 4}) was prepared by a simple mixing-calcination method. The obtained MoO{sub 3}–C{sub 3}N{sub 4} composite contains a low amount of molybdenum blue and shows remarkably enhanced absorption of visible light and high efficiency for the degradation of methylene blue dye (MB) under visible light. The enhancement of visible light photocatalytic activity in MoO{sub 3}–C{sub 3}N{sub 4} is attributed to the synergetic effect: (i) the strong and wide absorption of visible light, (ii) the high separation and easy transfer of photogenerated electron–hole pairs at the heterojunction interfaces derived from the match of band position between the g-C{sub 3}N{sub 4} and MoO{sub 3}.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Alchemy: A Model-Based Approach for 2D to 3D Autonomous Nuclear System Design

Engineering design of nuclear power plant (NPP) piping and equipment systems frequently bypasses crucial 2D system planning, instead moving straight to 3D modeling. This often leads to designs that exceed building envelope constraints, forcing expensive and time-consuming redesigns. When 2D modeling is employed, it typically involves labor-intensive manual workflows that convert 2D drawings into 3D models, resulting in inefficiencies and errors across design iterations. These workflows further suffer from poor software interoperability and dependence on proprietary software ecosystems, thereby contributing to schedule delays and cost overruns. This paper presents Alchemy, an autonomous framework that transforms 2D system definitions into Industry Foundation Classes (IFC)-compliant 3D building information models (BIMs) for expediting nuclear facility design at the conceptual preliminary phase. Using a model-based approach, the framework treats the 2D system diagram as the central reference model employed to automatically generate all subsequent outputs, ensuring consistency between the system definition and the resulting physical design. A web-based interface enables engineers to define hierarchical system topologies including associated equipment, geometric properties, and connectivity requirements. A two-phase equipment layout optimization algorithm automatically computes collision-free spatial configurations within predefined building envelopes. An artificial intelligence (AI)-assisted pipe routing module then generates orthogonal, collision-free routing paths, allowing the user to select either an A* search-based method or an Ant Colony Optimization (ACO)-based method. All outputs are authored natively in IFC format, relying on open-source technologies and standardized formats in order to ensure extensibility and eliminate proprietary software dependencies. The proposed framework is validated on two representative pressurized-water reactor (PWR)-based case studies, for which it autonomously generates IFC-compliant 3D models in minutes, drastically reducing workflows that typically require hours of manual effort. The generated model demonstrates topologically correct equipment placement, physically plausible spatial relationships, and collision-free pipe routing consistent with known PWR loop configurations. This work represents a foundational step toward digital engineering for nuclear facility preliminary design, with future ongoing development targeting design code compliance and expanded system complexity.

97 - MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Accurate Modeling of Bromide and Iodide Hydration with Data-Driven Many-Body Potentials

Ion–water interactions play a central role in determining the properties of aqueous systems in a wide range of environments. However, a quantitative understanding of how the hydration properties of ions evolve from small aqueous clusters to bulk solutions and interfaces remains elusive. Here, we introduce the second generation of data-driven many-body energy (MBnrg) potential energy functions (PEFs) representing bromide–water and iodide–water interactions. The MB-nrg PEFs use permutationally invariant polynomials to reproduce two-body and three-body energies calculated at the coupled cluster level of theory, and implicitly represent all higher-body energies using classical many-body polarization. Further, a systematic analysis of the hydration structure of small Br - (H 2 O) n and I - (H 2 O) n clusters demonstrates that the MBnrg PEFs predict interaction energies in quantitative agreement with “gold standard” coupled cluster reference values. Importantly, when used in molecular dynamics simulations carried out in the isothermal-isobaric ensemble for single bromide and iodide ions in liquid water, the MB-nrg PEFs predict extended X-ray absorption fine structure (EXAFS) spectra that accurately reproduce the experimental spectra, which thus allows for characterizing the hydration structure of the two ions with high level of confidence.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗