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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 181 records · Page 10
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Impedance Modeling for Mixed Conductors with Simultaneous Insertion & Electrocatalytic Reactions: A Case Study of Transition-Metal Hydroxides in Aqueous Electrolyte

Electrochemical impedance spectroscopy (EIS) is commonly used to investigate the kinetics of mixed ionic–electronic conductor (MIEC) electrodes. Across various applications, MIECs exhibit ionic (e.g., insertion) and/or electronic (e.g., electrocatalytic) charge transfer reactions at the electrode/electrolyte interface. Bulk storage and transport of charge carriers also couple with these interfacial reactions. Here, we build a generalized, physics-based impedance model for MIECs with an ion-blocking current collector and explore how bulk and interfacial resistance, chemical capacitance, and DC polarization affect the impedance response. Using transition metal hydroxides as a case study, we provide guidance on extracting reaction kinetics or bulk resistance from the Nyquist plots in interface- or bulk-controlled conditions, respectively. Generalizing our EIS analysis enables a robust analysis of MIEC kinetics for a diverse set of systems.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Operando Depth-Resolved Measurement of Solvation Entropy, Interfacial Transport, and Charge-Transfer Kinetics in Lithium-Ion Batteries

Understanding and improving the performance and longevity of lithium-ion batteries critically depends on insight into the dynamic processes occurring at buried electrode-electrolyte interfaces. However, direct, depth-resolved, and operando diagnosis of these interfaces remains a longstanding challenge due to their inaccessibility beneath bulk materials, the limitations of conventional surface- and bulk-sensitive characterization tools, and the difficulty of maintaining realistic cell environments during measurement. These challenges have made it nearly impossible to uniquely resolve important interfacial properties such as charge transfer resistance, SEI (solid electrolyte interphase) resistance, and solvation entropy at the individual electrode interfaces within a working cell, information that is essential for mechanistic insight and accelerated battery design. Here, in this study, we report the development of multiharmonic electro-thermal spectroscopy (METS), an operando technique that enables depth-resolved measurement of solvation entropy, interfacial transport resistance, charge-transfer resistance, and SEI resistance at individual electrode-electrolyte interfaces within practical lithium-ion batteries. By leveraging frequency-dependent, thermal-wave sensing and interface-specific modeling, METS uniquely attributes interfacial properties to specific electrodes, as validated by comparison with traditional electrochemical impedance spectroscopy (EIS). The ability to spatially and temporally resolve interfacial processes in real time provides new diagnostic capabilities that are crucial for mechanistic studies of battery degradation and for the rapid development of next-generation energy storage systems.

Chalise, Divya [University of California, Berkeley↗
DOE OSTI2020

Deep Understanding of Strong Metal Interface Confinement: A Journey of Pd/FeO x Catalysts

Tuning the atomic interface configuration of noble metals (NMs) and transition-metal oxides is an effective straightforward yet challenging strategy to modulate the activity and stability of heterogeneous catalysts. Herein, Pd supported on mesoporous Fe 2 O 3 with a high specific surface area was rationally designed and chosen to construct the Pd/iron oxide interface. As a versatile model, the physicochemical environments of Pd nanoparticles (NPs) could be precisely controlled by taming the reduction temperature. The experimental and density functional theory calculation results unveiled that the catalyst in the support–metal interface confinement (SMIC) state showed significantly enhanced catalytic activity and sintering resistance for CO oxidation. The constructed Fe sites at the interfaces between FeO x overlayers and Pd NPs not only provided additional coordinative unsaturated ferrous sites for the adsorption and activation of O 2 , thereby facilitating the activation efficiency of O 2 , but also impressively changed the reaction pathway of CO oxidation. As a result, the catalyst followed the Pd/Fe dual-site mechanism instead of the classical Mars–van Krevelen mechanism. For the catalyst in the strong metal–support interaction (SMSI) state, its catalytic activity was seriously suppressed because of the excessive encapsulation of the active Pd sites by FeO x overlayers. Thus, the present study therefore provides detailed insights into the SMIC and SMSI in ferric oxide-supported Pd catalysts, which could guide the preparation of highly efficient supported catalysts for practical applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Lossless Phonon Transition Through GaN‐Diamond and Si‐Diamond Interfaces

Abstract Advancing Silicon (Si) technology beyond Moore's law through 3D architectures requires highly efficient heat management methods compatible with foundry processes. While continued increases in transistor density can be achieved through 3D architectures, self‐heating in the upper tiers degrades the performance. Self‐heating is a critical problem for high‐power, high‐frequency, wide bandgap, and ultra‐wide bandgap devices as well. Diamond, known for its exceptional thermal conductivity, offers a viable solution in both these cases. Since thermal boundary resistance (between the channel/junction and diamond plays a crucial role in overall thermal resistance, this study investigates various dielectrics for interface engineering, such as Silicon dioxide (SiO 2 ), amorphous‐ Silicon Carbide (a‐SiC), and Silicon Nitride (SiN x ), to make a phonon bridge at gallium nitride (GaN)‐diamond and Si‐diamond interfaces. The a‐SiC interlayer reduces diamond/GaN (<5 m 2 K per GW) and diamond/Si (<2 m 2 K per GW) thermal boundary resistances by linking low‐ and high‐frequency phonons, boosting phonon transport through the interface. Engineered interfaces enhance heat spreading from the channel/junction and rule out premature failure.

Malakoutian, Mohamadali↗
NASA NTRS2002

NASA Glenn/AADC Collaboration Optimized Erosion Coatings for Inlet Guide Vanes

There is a need for lightweight, durable materials and structures to reduce the weight of propulsion systems. Polymer matrix composites (PMC's) are promising materials for aerospace applications because of their high strength-to-weight ratio relative to metals. Unfortunately, they are limited to applications where they are not exposed to hightemperature oxidizing atmospheres and/or particulates from ingested air. This is because oxidation and erosion occur on the surface, leading to weight loss, nodulation, and/or cracking on the surface, and a consequent decline of mechanical properties over time. Although prior research has shown that oxidation can be slowed when metallic or ceramic coatings are applied onto PMC's, there remains a need for erosion-resistant coatings that protect PMC's from high-velocity particulates in the engine flow path. These erosionresistant coatings could extend the life of polymer composites. Polymer composites are heavily damaged without an erosion-resistant coating because they are not as hard as metallic engine structures. The effectiveness and life of the coatings depends on their inherent properties as well as on the interaction between the coating and the PMC. Since polymers, in general, have high thermal expansion coefficients in comparison to metals and ceramics, failure of the coatings often occurs at this interface. The objective of this research is to develop strategies to improve this interface and tailor overlays for erosion resistance. The bondcoat, which was developed at the NASA Glenn Research Center, is composed of zinc blended with polyimides to improve the compatibility between the PMC and the overlay material. Initial coating trials at AADC produced vanes that had poor bonding between the overlay and bondcoats. Subsequently, Glenn successfully demonstrated that high-quality plasma-sprayed erosion coating systems could be applied to these guide vanes. Inlet guide vanes from AE 3007 engines fiber composites were coated using a coating system composed of a bondcoat and a hard topcoat. Optimization of the plasma spray process has led to plans for future erosion testing in gas turbine engine environments.

Sutter, James K.↗
DOE OSTI2021

Investigation of the Selectivity of Carrier Transport Layers in Wide-Bandgap Perovskite Solar Cells

Excellent contact passivation and selectivity are prerequisites to realize the full potential of high-material-quality perovskite solar cells, first to maximize the internal voltage (or quasi-Fermi-level separation) iV within the absorber, then to translate this high internal voltage into a high external voltage V. Experimental quantification of contact passivation and selectivity is, thus, key to improving device performance. Here, open-circuit measurements of iV oc and V oc , combined with surface photovoltage measurements, are used to systematically quantify the passivation—using iVoc as a metric—and the selectivity—defined as Soc=V oc /iV oc —of a range of common carrier transport layers to wide-bandgap (1.67 eV) perovskite absorbers. The resulting solar cells suffer from large voltage deficits, particularly when NiO x is used as the hole transport layer, even though it provides better passivation than its polymer-based counterparts (PTAA and PTAA/PFN). This indicates a poor selectivity of NiO x (Soc<0.81 for NiO x -based devices), whereas devices using polymer-based hole transport layers exhibit high selectivity (S oc =0.94–0.95). In agreement with recent reports, this low selectivity is attributed to the formation of an interlayer of non-perovskite material with high resistance to holes at the perovskite/NiO x interface. These measurements also imply that the selectivity of the C60-based electron transport layers is relatively good.

carrier transport layers↗
DOE OSTI2023

Ultrathin stable Ohmic contacts for high-temperature operation of β -Ga2O3 devices

Beta gallium oxide (β-Ga2O3) shows significant promise in high-temperature, high-power, and sensing electronics applications. However, long-term stable metallization layers for Ohmic contacts at high temperatures present unique thermodynamic challenges. The current most common Ohmic contact design based on 20 nm of Ti has been repeatedly demonstrated to fail at even moderately elevated temperatures (300–400 °C) due to a combination of nonstoichiometric Ti/Ga2O3 interfacial reactions and kinetically favored Ti diffusion processes. Here, we demonstrate stable Ohmic contacts for Ga2O3 devices operating up to 500–600 °C using ultrathin Ti layers with a self-limiting interfacial reaction. The ultrathin Ti layer in the 5 nm Ti/100 nm Au contact stack is designed to fully oxidize while forming an Ohmic contact, thereby limiting both thermodynamic and kinetic instability. This novel contact design strategy results in an epitaxial conductive anatase titanium oxide interface layer that enables low-resistance Ohmic contacts that are stable both under long-term continuous operation (>500 h) at 600 °C in vacuum (≤10−4 Torr), as well as after repeated thermal cycling (15 times) between room temperature and 550 °C in flowing N2. This stable Ohmic contact design will accelerate the development of high-temperature devices by enabling research focus to shift toward rectifying interfaces and other interfacial layers.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS2015

An Investigation on the Use of a Laser Ablation Treatment on Metallic Surfaces and the Influence of Temperature on Fracture Toughness of Hybrid Co-Cured Metal-PMC Interfaces

Hybrid composite laminates that contain alternating layers of titanium alloys and carbon fabric reinforced polyimide matrix composites (PMC) are excellent candidates for light-weight, high-temperature structural materials for high-speed aerospace vehicles. The delamination resistance of the hybrid titanium-PMC interface is of crucial consideration for structural integrity during service. Here, we report the first investigations on the use of laser ablation in combination with sol-gel treatment technique on Ti/NiTi foil surfaces in co-cured hybrid polyimide matrix composite laminates. Mode-I and mode-II fracture toughness of the hybrid Ti/NiTi-PMC interface as a function of temperature were determined via experimental testing and finite element analysis.

Connell, John↗
DOE OSTI2021

Direct Optoelectronic Imaging of 2D Semiconductor–3D Metal Buried Interfaces

The semiconductor-metal junction is one of the most critical factors for high performance electronic devices. In two-dimensional (2D) semiconductor devices, minimizing voltage drop at this junction is of particularly challenging and important. Despite numerous studies on contact resistance in 2D semiconductors, the exact nature of the buried interface under a 3D metal remains elusive and unclear. Herein, we report the direct observation of 2D semiconductor-metal buried interface using recently developed metal-assisted transfer technique to expose the buried interface which is then directly investigated using scanning probe techniques. We characterize the spatially varying electronic and optical properties of this buried interface with < 20 nm resolution. To be specific, potential, conductance and photoluminescence at the buried metal/MoS 2 interface are correlated under variety of metal deposition conditions as well as type of metal contacts. We observe that direct evaporation of Au on MoS 2 induces large strain of ~5% in the MoS 2 which coupled with charge transfer leads to degenerate doping of the MoS 2 underneath the contact. These factors lead to improvement of contact resistance to record values of 138 kΩ μm measured using local conductance probes. This approach was adopted to investigate MoS 2 -In/Au alloy interface, which records lowest contact resistance of 63 kΩ μm. Overall, our results highlight that the MoS 2 /Metal interface is very sensitive to method of contact making and provides a universal strategy to characterize buried contact interfaces involving 2D semiconductors.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2020

Enhanced copper–carbon nanotube hybrid conductors with titanium adhesion layer

Cu–carbon nanotube (CNT) hybrids combine the advantages of the high electrical conductivity of Cu with the low temperature coefficient of resistance for CNTs, but require enhanced interfacing to improve the electrical performance when exposed to elevated temperatures. In this work, Ti and Ni were investigated as adhesion metals by thermally evaporating 10 nm layers onto a CNT conductor. SEM analysis shows Ni deposits as discrete nanoscale crystallites which coalesce after annealing to 400 °C in H 2 /Ar. Ti deposits uniformly along the CNT surface and is stable over such temperatures. A 100 nm deposition of Cu is shown to delaminate from the CNTs after annealing, and the resistance per length (R/L) increases by 40%. The Cu–Ni–CNT exhibits a 125% increase, while the Cu–Ti–CNT achieves a 12% decrease in R/L, for similar annealing conditions. Thus, Ti emerges as an effective adhesion metal, warranting its use in metal–CNT wire technologies for elevated temperature operation.

36 MATERIALS SCIENCE↗
DOE OSTI2021

AlGaN/GaN metal–insulator–semiconductor high electron mobility transistors (MISHEMTs) using plasma deposited BN as gate dielectric

AlGaN/GaN metal–insulator–semiconductor high electron mobility transistors (MISHEMTs) were fabricated on Si substrates with a 10 nm boron nitride (BN) layer as a gate dielectric deposited by electron cyclotron resonance microwave plasma chemical vapor deposition. The material characterization of the BN/GaN interface was investigated by X-ray photoelectric spectroscopy (XPS) and UV photoelectron spectroscopy. The BN bandgap from the B1s XPS energy loss is ~5 eV consistent with sp2 bonding. The MISHEMTs exhibit a low off-state current of 1 × 10 –8 mA/mm, a high on/off current ratio of 10 9 , a threshold voltage of –2.76 V, a maximum transconductance of 32 mS/mm at a gate voltage of –2.1 V and a drain voltage of 1 V, a subthreshold swing of 69.1 mV/dec, and an on-resistance of 12.75 Ω·mm. The interface state density (D it ) is estimated to be less than 8.49 × 10 11 cm –2 eV –1 . Gate leakage current mechanisms were investigated by temperature-dependent current–voltage measurements from 300 K to 500 K. The maximum breakdown electric field is no less than 8.4 MV/cm. Poole–Frenkel emission and Fowler–Nordheim tunneling are indicated as the dominant mechanisms of the gate leakage through the BN gate dielectric at low and high electric fields, respectively.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Heterostructured nano-catalysts with efficient metal-oxide interfaces unlock high-performance direct methanol protonic ceramic fuel cells

Direct methanol protonic ceramic fuel cells (PCFCs) are attractive due to their low cost, convenient storage, and high volumetric energy density, as well as their suitability for transportation. However, the poor coking tolerance of conventional nickel-based anodes leads to their susceptibility to severe carbon deposition and significant deactivation after long-term exposure to hydrocarbons. Herein, we report a nano-catalyst of Ce 0.6 Ni 0.2 Cu 0.2 O 2 with a heterogeneous structure that is spontaneously reduced into a Ce 0.6 Ni 0.2-x Cu 0.2-x O 2-δ (CeNCO) oxide framework interfaced with a nano NiCu alloy (denoted as NC/CeNCO) under operating conditions, as confirmed by analyses of X-ray diffraction, X-ray photoelectron spectroscopy, scanning electron microscopy, and transmission electron microscopy. A Ni-BaCe 0.7 Y 0.06 Yb 0.06 Zr 0.06 Hf 0.06 Gd 0.06 O 3-δ anode-supported PCFC employing the NC/CeNCO metal-oxide catalyst achieved a peak power density of 1.11 W cm −2 and operational stability of about 100 h at 700 °C when fueled by 35 % CH 3 OH-15 % H 2 O-50 % N 2 . In conclusion, the enhanced performance and coking resistance are attributed to the efficient interfaces of Ni, Cu, and ceria-based oxide in NC/CeNCO for CH 3 OH reforming, as confirmed by analyses of electrochemical performance and Raman spectroscopy with density functional theory calculations, revealing that these interfaces can enhance CH 3 OH activation and promote efficient OH-mediated carbon removal via COH intermediates.

30 DIRECT ENERGY CONVERSION↗
NASA NTRS1991

Probabilistic Structural Analysis Methods (PSAM) for select space propulsion system components, part 2

The technical effort and computer code enhancements performed during the sixth year of the Probabilistic Structural Analysis Methods program are summarized. Various capabilities are described to probabilistically combine structural response and structural resistance to compute component reliability. A library of structural resistance models is implemented in the Numerical Evaluations of Stochastic Structures Under Stress (NESSUS) code that included fatigue, fracture, creep, multi-factor interaction, and other important effects. In addition, a user interface was developed for user-defined resistance models. An accurate and efficient reliability method was developed and was successfully implemented in the NESSUS code to compute component reliability based on user-selected response and resistance models. A risk module was developed to compute component risk with respect to cost, performance, or user-defined criteria. The new component risk assessment capabilities were validated and demonstrated using several examples. Various supporting methodologies were also developed in support of component risk assessment.

Source record↗
DOE OSTI2025

Electrical conductivity of multilayered Cu/Nb composites fabricated by accumulative roll bonding

The electrical conductivity of nanolayered copper/niobium composites fabricated using accumulative roll bonding was investigated as a function of layer thickness. Cu/Nb was used as a model system to evaluate the processing-structure–property relationship stemming from the accumulative roll bonding process. The physical properties were compared against samples of individual average layer heights ranging from 193 to 25 nm. The electrical resistivity was measured over a temperature range of ~3–300 K. Analysis on the role of interfaces on temperature dependence is conducted including the residual resistivity ratio and temperature coefficient of resistivity. It was found that electrical resistivity increases with decreasing layer height.

36 MATERIALS SCIENCE↗
NASA NTRS1995

Molecular dynamics studies of simple membrane-water interfaces: Structure and functions in the beginnings of cellular life

Molecular dynamics computer simulations of the structure and functions of a simple membrane are performed in order to examine whether membranes provide an environment capable of promoting protobiological evolution. Our model membrane is composed of glycerol 1-monooleate. It is found that the bilayer surface fluctuates in time and space, occasionally creating thinning defects in the membrane. These defects are essential for passive transport of simple ions across membranes because they reduce the Born barrier to this process by approximately 40%. Negative ions are transferred across the bilayer more readily than positive ions due to favorable interactions with the electric field at the membrane-water interface. Passive transport of neutral molecules is, in general, more complex than predicted by the solubility-diffusion model. In particular, molecules which exhibit sufficient hydrophilicity and lipophilicity concentrate near membrane surfaces and experience 'interfacial resistance' to transport. The membrane-water interface forms an environment suitable for heterogeneous catalysis. Several possible mechanisms leading to an increase of reaction rates at the interface are discussed. We conclude that vesicles have many properties that make them very good candidates for earliest protocells. Some potentially fruitful directions of experimental and theoretical research on this subject are proposed.

Pohorille, Andrew↗
DOE OSTI2020

Microstructure Experiments-Enabled MARMOT Simulations of SiC/SiC-based Accident Tolerant Nuclear Fuel System

We have undertaken an experimental-computational project that addresses a few key technology gaps associated with the use of SiC/SiC composites for light water reactor fuel cladding. Two principal endeavors in this project are to assess the irradiation-induced microstructural changes and swelling in SiC/SiC composites, and to characterize and model the porous oxide surface layer (when exposed to steam) along SiC recession that is detrimental to the clad integrity under accident conditions. The project tasks are: (i) ion irradiation and characterization (University of Tennessee, Knoxville), (ii) mechanical tests and analysis (University of South Carolina), (iii) steam exposure tests (Oak Ridge National Laboratory), (iv) electron microscopy and spectroscopic characterization (NC State University), (v) x-ray microscopy and reconstruction (University of South Carolina and NC State University), (vi) phase field modeling and simulations (NC State University and Idaho National Laboratory). The effects of 10 MeV Au ion irradiation at 350°C on the microstructure evolution in SiC/SiC composites are investigated at doses up to 400 displacements per atom (dpa) at the University of Tennessee, Knoxville. Atomic force microscopy and optical profilometry reveal irradiation induced axial and radial shrinkage of the fibers for doses greater than 10 dpa. Based on detailed electron microscopy characterization, the primary cause of the fiber shrinkage is attributed to irradiation-induced loss of carbon packets. Additionally, the multilayer PyC interface is observed to portray high resistance to irradiation damage. The mechanical response and failure mechanisms of un-irradiated samples is also assessed through loading tests and X-ray imaging at the University of South Carolina. Steam exposure tests are performed at the Oak Ridge National Laboratory in a facility that represents a reactor pressure vessel under a loss-of-coolant-accident scenario. The samples that are analyzed methodically in this report are tested for 32/31 hours at 1200°C with a velocity of 0.25 cm/s for the pressures: 0.1 MPa, 0.45 MPa, 0.92 MPa and 1.38 MPa. Scanning/transmission electron microscopy analysis conducted at the NC State University (NCSU) shows that the oxide layer thickness increases with the steam pressure. While the oxide layer is crystalline (α- cristobalite) for the pressures 0.45 MPa, 0.92 MPa and 1.38 MPa, the layer is amorphous at 0.1 MPa. Results from Raman spectroscopy have also confirmed the formation of α-cristobalite phase of SiO₂. The abrupt increase in the integrated Raman intensity ratio between steam pressures 0.1 and 0.45 MPa suggests the onset of accelerated crystallization. Non-destructive three dimensional X-ray microscopy/tomography (XCT) and computational image processing techniques are employed by the University of South Carolina to probe the porous oxidation features on SiC samples at varying pressures. Interestingly, most pores are observed to be located away from the surface as well as the oxide-SiC interface. The average oxide layer thickness assessed from the XCT analysis is seen to be in excellent agreement with the values determined through scanning electron microscopy analysis for the highest pressures where the oxide layer is relatively more uniform. A phase-field model developed by the NC State University and Idaho National Laboratory for simulating oxidation of SiC by steam captures the paralinear kinetics of SiC oxidation with a high degree of fidelity. Results from quasi-one-dimensional and two dimensional simulations show that the pores with oxidizing species lead to a higher volatilization rate. These simulations indicate that the enhanced apparent volatilization rates at higher pressures observed in experiments can be rationalized by the increased volatilization from the pores. The project team has also successfully developed the capability to import images from experiments for realistic evolution of the oxidizing microstructure.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗