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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 1,423 records · Page 79
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Substrate oxygen sponge effect: A parameter for epitaxial manganite thin film growth

The emergent phenomena in complex oxide thin films are strongly tied to the oxygen content, which is often engineered by the oxygen partial pressure during growth. However, such oxygen control by the growth pressure is challenging to synthesize for some oxide films, which requires a subtle control of the oxygen content. A parameter of controlling the oxygen content independent of the growth pressure is desired. Here, we propose a method of controlling the oxygen content of films by engineering the substrate before the growth. The oxide substrate serves as an oxygen sponge, which provides a tunable oxygen environment ranging from oxygen-rich to oxygen-poor for the film growth, depending on the pre-substrate annealing (PSA) conditions. Using manganite as a model system, we demonstrate that this simple PSA method leads to remarkable changes in the structure and physical properties of the as-grown films. Finally, this substrate oxygen sponge effect, driven by the large oxygen concentration gradient at high temperatures, can be applied to explore not only emergent interfacial phenomena but also the growth of a variety of functional oxide thin films and nanocomposites.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Surface and grain boundary carbon heterogeneity in CH 3 NH 3 PbI 3 perovskites and its impact on optoelectronic properties

Rivaling state-of-the-art crystalline silicon, organic-inorganic hybrid perovskites have been intensely studied in recent years. Surface and interfacial engineering have been a focus for performance improvement. Even though significant progress has been made during the last decade in terms of the diversity and capability of perovskite-based devices, the structure-property relationship, particularly at the surface, which governs the real-world performance of these applications, is still unresolved. In the article, this issue was addressed by employing synchrotron-related experimental measurements, and a mechanism that correlates microstructure with surface chemistry was resolved. As a powerful and highly sensitive spectromicroscopy, soft x ray photoemission electron microscopy (X-PEEM) was used to probe the surface of perovskite films varying in post solvent annealing. Furthermore, static and in situ grazing incidence hard x ray diffraction (GIXD) was used to track the grain growth dynamics during the film formation process. It was found that the nature of the surfaces was dictated by the local chemistry that varied due to mass flow during the development of the microstructure. Combining optical and electronic characterizations, it was confirmed that a more homogenous chemistry, i.e., uniform chemical components and properties, along with reduced strain and grain boundary energies, yielded more defect-tolerant films. Grain boundaries were more favorable for screening carriers than those in the control film. Our findings underscore the importance of the uniformity in the surface for developing a chemistry-structure-property relationship in perovskite materials, as well as engineering local chemistry toward high-performance and stable devices.

42 ENGINEERING↗
DOE OSTI2017

MoS 2 -supported gold nanoparticle for CO hydrogenation

Employing dispersion-corrected density functional theory, we examine the geometry, electronic structure, and reactivity of 13-atom Au nanoparticle supported on defect-laden single-layer MoS 2 . The planar structure of Au 13 favored in isolated phase, transforms into the three-dimensional structure when supported on MoS 2 . Here, we find that charge is transferred from MoS 2 to Au 13 , and that the electron density is also distributed away from the Au 13 /MoS 2 interfacial region—making Au sites away from the interface catalytically active. Owing to effect of the support, the Au d states become narrower, and the frontier states appear close to the Fermi level. Consequently, in contrast to the reactivity of Au 13 /TiO 2 toward methanol decomposition, Au 13 /MoS 2 offers excellent activity toward methanol synthesis, as demonstrated here, via CO hydrogenation.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1985

Experimental and Theoretical Studies of Wetting and Multilayer Adsorption

The recent work with partially miscible binary liquid mixtures has established that the structure of the liquid-vapor interface can undergo a first-order phase transition from incomplete to complete wetting of the vapor as the temperature is raised. A discontinuity in the change of interfacial tension as a function of temperature at the phase transition has been predicted to occur in many systems and to play an important role in the growth of uniform composites from alloy melts at monotectic points. These measurements are the first to establish the order of the transition. Studies of capillary rise in SF6 in a unique interferometer have led to the first measurements of the thickness of wetting layers (or equivalently, multilayer adsorbed films) on a solid surface near a liquid-vapor critical point. Instabilities in wetting layers were observed. A theory for the instabilities is being developed and will be checked by both static and dynamic optical experiments. The effect of gravity on the apparent thickness of interfaces (as measured by ellipsometry) is under study.

Moldover, M. R.↗
NASA NTRS1998

Surface and Interface Properties of PdCr/SiC Schottky Diode Gas Sensor Annealed at 425 C

The surface and interface properties of Pd(0.9)Cr(0.1)/SiC Schottky diode gas sensors both before and after annealing are investigated using Auger Electron Spectroscopy (AES), Scanning Electron Microscopy (SEM), and Energy Dispersive Spectroscopy (EDS). At room temperature the alloy reacted with SiC and formed Pd(x)Si only in a very narrow interfacial region. After annealing for 250 hours at 425 C, the surface of the Schottky contact area has much less silicon and carbon contamination than that found on the surface of an annealed Pd/SiC structure. Palladium silicides (Pd(x)Si) formed at a broadened interface after annealing, but a significant layer of alloy film is still free of silicon and carbon. The chromium concentration with respect to palladium is quite uniform down to the deep interface region. A stable catalytic surface and a clean layer of Pd(0.9)Cr(0.1) film are likely responsible for significantly improved device sensitivity.

Chen, Liang-Yu↗
NASA NTRS1998

Surface and Interface Properties of PdCr/SiC Schottky Diode Gas Sensor Annealed at 425 C

The surface and interface properties of Pd(0.9,)Cr(0.1)/SiC Schottky diode gas sensors both before and after annealing are investigated using Auger electron spectroscopy (AES), scanning electron microscopy (SEM), and energy dispersive spectroscopy (EDS). At room temperature the alloy reacted with SiC and formed Pd,Si only in a very narrow interfacial region. After annealing for 250 h ,It 425 C, the surface of the Schottky contact area his much less silicon and carbon contamination than that found on the surface of an annealed Pd/SiC structure. Palladium silicides (Pd(x)Si) formed at a broadened interface after annealing, but a significant layer of alloy film is still free of silicon and carbon. The chromium concentration with respect to palladium is quite uniform down to the deep interface region. A stable catalytic surface and a clean layer of Pd(0.9)Cr(0.1) film are likely responsible for significantly improved device sensitivity.

Chen, Liang-Yu↗
NASA NTRS2001

Fully Coupled Micro/Macro Deformation, Damage, and Failure Prediction for SiC/Ti-15-3 Laminates

The deformation, failure, and low cycle fatigue life of SCS-6/Ti-15-3 composites are predicted using a coupled deformation and damage approach in the context of the analytical generalized method of cells (GMC) micromechanics model. The local effects of inelastic deformation, fiber breakage, fiber-matrix interfacial debonding, and fatigue damage are included as sub-models that operate on the micro scale for the individual composite phases. For the laminate analysis, lamination theory is employed as the global or structural scale model, while GMC is embedded to operate on the meso scale to simulate the behavior of the composite material within each laminate layer. While the analysis approach is quite complex and multifaceted, it is shown, through comparison with experimental data, to be quite accurate and realistic while remaining extremely efficient.

Bednarcyk, Brett A.↗
NASA NTRS2006

A Damage Model for the Simulation of Delamination in Advanced Composites under Variable-Mode Loading

A thermodynamically consistent damage model is proposed for the simulation of progressive delamination in composite materials under variable-mode ratio. The model is formulated in the context of Damage Mechanics. A novel constitutive equation is developed to model the initiation and propagation of delamination. A delamination initiation criterion is proposed to assure that the formulation can account for changes in the loading mode in a thermodynamically consistent way. The formulation accounts for crack closure effects to avoid interfacial penetration of two adjacent layers after complete decohesion. The model is implemented in a finite element formulation, and the numerical predictions are compared with experimental results obtained in both composite test specimens and structural components.

Turon, A.↗
DOE OSTI2020

Observations of grain-boundary phase transformations in an elemental metal

The theory of grain boundary (the interface between crystallites, GB) structure has a long history 1 and the concept of GBs undergoing phase transformations was proposed 50 years ago 2,3 . The underlying assumption was that multiple stable and metastable states exist for different GB orientations 4,5,6 . The terminology ‘complexion’ was recently proposed to distinguish between interfacial states that differ in any equilibrium thermodynamic property 7 . Different types of complexion and transitions between complexions have been characterized, mostly in binary or multicomponent systems 8,9,10,11,12,13,14,15,16,17,18,19 . Simulations have provided insight into the phase behaviour of interfaces and shown that GB transitions can occur in many material systems 20,21,22,23,24 . However, the direct experimental observation and transformation kinetics of GBs in an elemental metal have remained elusive. In this work we demonstrate atomic-scale GB phase coexistence and transformations at symmetric and asymmetric $[11\bar{1}]$ tilt GBs in elemental copper. Atomic-resolution imaging reveals the coexistence of two different structures at Σ19b GBs (where Σ19 is the density of coincident sites and b is a GB variant), in agreement with evolutionary GB structure search and clustering analysis 21,25,26 . We also use finite-temperature molecular dynamics simulations to explore the coexistence and transformation kinetics of these GB phases. Our results demonstrate how GB phases can be kinetically trapped, enabling atomic-scale room-temperature observations. Our work paves the way for atomic-scale in situ studies of metallic GB phase transformations, which were previously detected only indirectly 9,15,27,28,29 , through their influence on abnormal grain growth, non-Arrhenius-type diffusion or liquid metal embrittlement.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Strong Graphene 3D Assemblies with High Elastic Recovery and Hardness

The rational design and construction of 3D graphene assemblies is a crucial step to extend the graphene properties for practical applications. In this work, a novel interfacially reactive self-assembling process is reported to prepare well-organized 3D honeycomb-like graphene assemblies with unique polygonal nanopores interconnected by silicon-oxygen chemical bonds. The newly developed silicate-bridged graphene assembly (SGA) exhibits an exceptionally high hardness of 13.09 GPa, outperforming all existing 3D graphene materials, while maintains high Young’s modulus (162.96 GPa), elastic recovery (75.27%), and superb thermal stability (600 °C in air). The observed unusual merits are resulted from unique pore structure combining the mechanical stability of the trihedral-nanopore structure and the deformability of the other polygonal nanopores. As a filling material, a merely 0.05% (w/w) addition of SGA could double the impact resistance of unsaturated resins (e.g., polyester). While SGA is attractive for various applications, including body armors, wearable electronics, space elevators, and multifunctional reinforcement fibers for automobiles, and aerospace vehicles, the novel liquid sodium-water interfacial reactive self-assembling developed in this study could open avenues for further development of various well-defined 3D assemblies from graphene and many other materials.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Solidification and grain formation in alloys: a 2D application of the grand-potential-based phase-field approach

Solidification is a significant step in the forming of crystalline structures during various manufacturing and material processing techniques. Solidification characteristics and the microstructures formed during the process dictate the properties and performance of the materials. Hence, understanding how the process conditions relate to various microstructure formations is paramount. In this work, a grand-potential-based multi-phase, multi-component, multi-order-parameter phase-field model is used to demonstrate the solidification of alloys in 2D. This model has several key advantages over other multi-phase models such as it decouples the bulk energy from the interfacial energy, removes the constraints for the phase concentration variable, and prevents spurious third-phase formation at the two phase interfaces. Here, the model is implemented in a finite-element-based phase-field modeling code. The role of various modeling parameters in governing the solidification rate and the shape of the solidified structure is evaluated. It is demonstrated that the process conditions such as temperature gradient, thermal diffusion, cooling rate, etc, influence the solidification characteristics by altering the level of undercooling. Furthermore, the capability of the model to capture directional solidification and polycrystalline structure formation exhibiting various grain shapes is illustrated. In both these cases, the process conditions have been related to the growth rate and associated shape of the dendritic structure. As a result, this work serves as a stepping stone towards resolving the larger problem of understanding the process–structure–property–performance correlation in solidified materials.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Two-dimensional electron systems in perovskite oxide heterostructures: Role of the polarity-induced substitutional defects

The discovery of a two-dimensional electron system (2DES) at the interfaces of perovskite oxides such as LaAlO 3 and SrTiO 3 has motivated enormous efforts in engineering interfacial functionalities with this type of oxide heterostructures. However, the fundamental origins of the 2DES are still not understood, e.g., the microscopic mechanisms of coexisting interface conductivity and magnetism. In this paper, we report a comprehensive spectroscopic investigation on the depth profile of 2DES-relevant Ti 3d interface carriers using depth- and element-specific techniques like standing-wave excited photoemission and resonant inelastic scattering. We found that one type of Ti 3d interface carriers, which give rise to the 2DES are located within three unit cells from the n-type interface in the SrTiO 3 layer. Unexpectedly, another type of interface carriers, which are polarity-induced Ti-on-Al antisite defects, reside in the first three unit cells of the opposing LaAlO3 layer (~10 Å). Our findings provide a microscopic picture of how the localized and mobile Ti 3d interface carriers distribute across the interface and suggest that the 2DES and 2D magnetism at the LaAlO 3 /SrTiO 3 interface have disparate explanations as originating from different types of interface carriers.

36 MATERIALS SCIENCE↗
DOE OSTI2023

In situ probing of interfacial roughness and transient phases during ceramic cold sintering process

The ceramic cold sintering process (CSP) offers an eco-friendly approach to producing fully dense ceramics at low temperatures. However, an incomplete mechanistic understanding hinders its optimization and widespread adoption. In this study, we analyze the microstructural and structural changes in ZnO, a model CSP system, using in situ synchrotron-based high-energy small-angle X-ray scattering and X-ray diffraction techniques. Our results reveal the time evolution of ZnO particles' surface area and roughness, reflecting the dissolution and re precipitation processes that enable densification. The in situ measurements supply valuable kinetic data for these stages of CSP. Alongside microstructural changes and densification, we observed the evolution of secondary phases representing reaction products between ZnO and acetic acid, the solvent used. The initial ZnO/solvent mixture's dominant secondary phase is attributed to zinc acetate, which is gradually replaced by a zinc soap-type structure during CSP. This structure has a large (≈ 21 Å) lattice parameter and is assumed to have a layered nature. The formation of this soap phase, which is retained in the sintered product as an intergranular component, appears to be a signature of successful cold sintering as it facilitates mass transport, leading to densification. Here, our study underscores the potential of in situ synchrotron characterization for revealing microstructural and phase-evolution details during CSP. These findings, which would be challenging to obtain through ex situ measurements, provide crucial data to guide and validate theoretical models, ultimately enhancing CSP's effectiveness and adoption.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Nanoconfinement Inside Molecular Metal Oxide Clusters: Dynamics and Modified Encapsulation Behavior

Abstract Encapsulation behavior, as well as the presence of internal catalytically active sites, has been spurring the applications of a 3 nm hollow spherical metal oxide cluster {Mo 132 } as an encapsulation host and a nanoreactor. Due to its well‐defined and tunable cluster structures, and nanoscaled internal void space comparable to the volumes of small molecules, this cluster provides a good model to study the dynamics of materials under nanoconfinement. Neutron scattering studies suggest that bulky internal ligands inside the cluster show slower and limited dynamics compared to their counterparts in the bulk state, revealing the rigid nature of the skeleton of the internal ligands. NMR studies indicate that the rigid internal ligands that partially cover the interfacial pore on the molybdenum oxide shells are able to block some large guest molecules from going inside the capsule cluster, which provides a convincing protocol for size‐selective encapsulation and separation.

Wang, Zhe↗
DOE OSTI2022

Stabilizing Metallic Na Anodes via Sodiophilicity Regulation: A Review

This review focuses on the Na wetting challenges and relevant strategies regarding stabilizing sodium-metal anodes in sodium-metal batteries (SMBs). The Na anode is the essential component of three key energy storage systems, including molten SMBs (i.e., intermediate-temperature Na-S and ZEBRA batteries), all-solid-state SMBs, and conventional SMBs using liquid electrolytes. We begin with a general description of issues encountered by different SMB systems and point out the common challenge in Na wetting. We detail the emerging strategies of improving Na wettability and stabilizing Na metal anodes for the three types of batteries, with the emphasis on discussing various types of tactics developed for SMBs using liquid electrolytes. We conclude with a discussion of the overlooked yet critical aspects (Na metal utilization, N/P ratio, critical current density, etc.) in the existing strategies for an individual battery system and propose promising areas (anolyte incorporation and catholyte modifications for lower-temperature molten SMBs, cell evaluation under practically relevant current density and areal capacity, etc.) that we believe to be the most urgent for further pursuit. Comprehensive investigations combining complementary post-mortem, in situ, and operando analyses to elucidate cell-level structure-performance relations are advocated.

25 ENERGY STORAGE↗
DOE OSTI2024

Thermal relaxation of strain and twist in ferroelectric hexagonal boron nitride moiré interfaces

New properties can arise at van der Waals (vdW) interfaces hosting a moiré pattern generated by interlayer twist and strain. However, achieving precise control of interlayer twist/strain remains an ongoing challenge in vdW heterostructure assembly, and even subtle variation in these structural parameters can create significant changes in the moiré period and emergent properties. Characterizing the rate of interlayer twist/strain relaxation during thermal annealing is critical to establish a thermal budget for vdW heterostructure construction and may provide a route to improve the homogeneity of the interface or to control its final state. Here, we characterize the spatial and temporal dependence of interfacial twist and strain relaxation in marginally-twisted hBN/hBN interfaces heated under conditions relevant to vdW heterostructure assembly and typical sample annealing. We find that the ferroelectric hBN/hBN moiré at very small twist angles (θ ≤ 0.1°) relaxes minimally during annealing in air at typical assembly temperatures of 170°C. However, at 400°C, twist angle relaxes significantly, accompanied by a decrease in spatial uniformity. Uniaxial heterostrain initially increases and then decreases over time, becoming increasingly non-uniform in direction. Structural irregularities such as step edges, contamination bubbles, or contact with the underlying substrate result in local inhomogeneity in the rate of relaxation.

2D materials↗
DOE OSTI2022

Pulsed laser deposition and structural evolution of BaF 2 nanolayers in Eu-doped BaF 2 /Al 2 O 3 layered optical nanocomposite thin films

Here, we have developed a pulsed laser deposition (PLD) geometry for the growth of uniform BaF 2 nanoscale thin films, through control of the deposition conditions. Our goal is to use the BaF 2 layers with controllable structure as component layers in layered optical nanocomposites. The structure of the BaF 2 nanolayer evolves as a function of the layer thickness: BaF 2 grows via a layer-by-layer growth mode on Al 2 O 3 ; the layers are amorphous for a thickness < 3 nm, and then become nanocrystalline as the layer thickness increases. The BaF 2 nanocrystals have an FCC crystal structure with a weak < 111 > texture that becomes stronger for thicker films. We then demonstrate that our BaF2 films can be introduced into layered Al 2 O 3 /BaF 2 /EuO x nanocomposite films, which allows for control of the relative position of the Eu ions and the BaF 2 layer. Cross-section samples of the multilayered films show interfacial intermixing between the layers, which is related to implantation during the PLD process. This intermixing enables the incorporation of Eu ions into BaF 2 layers and form a thin Eu-doped BaF 2 nanolayer at the interface. The layered nanocomposite films show photoluminescence (PL) emission from Eu 3+ ions, and the PL intensity changes can be correlated with the crystallinity and crystal size changes in the BaF 2 layer. Our results provide guidance for achieving thin film nanocomposite materials with controllable structure and photoluminescence behavior for light emitting diodes, photovoltaics and other optical applications.

36 MATERIALS SCIENCE↗