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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 1,297 records · Page 72
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Solderability of AZ31B Magnesium Alloy Coated by Copper and Strength of the Solder Joints

Magnesium alloys are promising as light materials, while their high chemical reactivity makes them difficult to be soldered. In this study, the AZ31B alloy was pretreated by zincification and coated by an electrodeposited Cu layer, and then soldered with Sn-58Bi solder in air furnace. The microstructure and properties of the AZ31B/Cu(Zn)/SnBi solder joints were characterized to evaluate the solderability of the Cu-coated Mg alloy and the influence of soldering on the Cu coating. It was found that the Cu coating is dense, and little defect exists along the Cu(Zn)/AZ31B interface. The soldering process has little negative effect on the bonding between the Cu coating and the AZ31B substrate, and the AZ31B/Cu(Zn)/SnBi solder joints of high metallurgical quality were obtained. Tensile fracture of the solder joint occurs mainly in the solder, with no peeling of the Cu coating. Under shear loading, cracks initiate inside the SnBi solder and the final fracture of the joint occurs around the Cu{sub 6}Sn{sub 5}/solder interface or along the Cu(Zn)/AZ31B interface. The tensile and shear strength of the AZ31B/Cu(Zn)/SnBi solder joints are close to that of the SnBi/Cu solder joints. It is demonstrated that the Cu-coated Mg alloy shows superior solderability and can be soldered by the Sn-based low-melting solder in air.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Deformation response of AgCu interfaces investigated by in situ and ex situ TEM straining and MD simulations

The mechanisms of strain transfer across Ag/Cu interfaces were determined by a combination of in situ and ex situ TEM straining experiments and molecular dynamics simulations. Minimizing the magnitude of the Burgers vector of the residual dislocation generated in the interface was the dominant factor for determining the outcome of dislocation and deformation twin interactions with both non-coherent twin and cube-on-cube interfaces. This included the unexpected finding, due to the loading condition, of deformation twin activation in the Cu layer due to the intersection of deformation twins in Ag with the interface. As a result, deformation twin nucleation in Ag from the non-coherent twin interfaces was also explained by a Burgers vector minimization argument.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Interfacial structure and properties of Cu/Al joints brazed with Zn-Al filler metals

Highlights: • The formation mechanism of Cu side interfacial compounds of Cu/Al joints with Zn-Al filler metals are revealed accurately. • The Cu side interfacial structure is uncertain and dependent on brazing parameters, especially cooling rate after brazing. • The close relation among composition, brazing parameters, interfacial structure and mechanical properties is discovered. - Abstract: Seeing that opinions vary, no unanimous conclusion has been drawn on Cu side interfacial structure and its relationship with the mechanical properties of Cu/Al joints brazed with Zn-Al filler metals, XRD, SEM and HAADF-STEM were used to accurately reveal the Cu side interfacial structure and the mechanism concerned. The relationship among the brazing process, interfacial structure and mechanical properties of the joints was systematically studied. The following phenomena and principles were newly found and clarified. The Cu side interfacial structure are uncertain and dependent on brazing parameters, especially cooling rate after brazing, in addition to the composition of Zn-Al filler metal. High cooling rate promotes the formation of CuZn and Al{sub 4.2}Cu{sub 3.2}Zn{sub 0.7} compounds, while slow cooling rate is beneficial for the formation of Cu-Al interfacial compounds at the Cu side interface. Increasing brazing temperature or lengthening holding time enhances the dissolution of base metals, which results in the increase of Al and Cu contents at the Cu side interface, thus promoting the formation of CuAl{sub 2} compound. Besides, increasing Al content in Zn-Al filler metal also promotes the formation of CuAl{sub 2} compound by directly increasing Al content at the Cu side interface. The significant differences in joint strength are caused by the differences of Cu side interfacial compounds essentially. When the thin CuZn and Al{sub 4.2}Cu{sub 3.2}Zn{sub 0.7} layers exist at the Cu side interface, the brazed joint possesses high shear strength. On the contrary, the formation of Cu-Al compound layers at the Cu side interface, especially CuAl{sub 2}, will severely degrade the joint strength.

36 MATERIALS SCIENCE↗
DOE OSTI2011

Quantum-chemical study of adsorption of 2-propanol molecule on a GaAs (100) surface

Quantum-chemical cluster calculations employing density functional theory are used to study the adsorption mechanism of 2-propanol molecules on a Ga-rich GaAs (100) surface. It is shown that 2-propanol molecules can be adsorbed either molecularly or dissociatively. Dissociation of 2-propanol molecules at the GaAs(100) surface can proceed with the rupture of an O-H or C-OH bond. The state with the rupture of the C-OH bond has the lowest energy among all possible adsorption states. However, for transition into this state, a very high barrier should be overcome, which is possible only at the semiconductor/liquid interface. The calculated adsorption path agrees well with the available experimental data on the interaction of 2-propanol with the GaAs (100) surface.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Processing and structural properties of random oriented lead lanthanum zirconate titanate thin films

Highlights: • Pyrochlore phase crystallizes near the bottom film-electrode interface. • PLZT films show a non-uniform microstrain and crystallite size in depth profile. • Complex grainy structure leads to different elastic modulus at the nanoscale. - Abstract: Polycrystalline lead lanthanum zirconate titanate (PLZT) thin films have been prepared by a polymeric chemical route to understand the mechanisms of phase transformations and map the microstructure and elastic properties at the nanoscale in these films. X-ray diffraction, atomic force microscopy (AFM) and ultrasonic force microscopy (UFM) have been used as investigative tools. On one side, PLZT films with mixed-phase show that the pyrochlore phase crystallizes predominantly in the bottom film-electrode interface while a pure perovskite phase crystallizes in top film surface. On the contrary, pyrochlore-free PLZT films show a non-uniform microstrain and crystallite size along the film thickness with a heterogeneous complex grainy structure leading to different elastic properties at nanoscale.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Reverse degradation of nickel graphene junction by hydrogen annealing

Metal contacts are fundamental building components for graphene based electronic devices and their properties are greatly influenced by interface quality during device fabrication, leading to resistance variation. Here we show that nickel graphene junction degrades after air exposure, due to interfacial oxidation, thus creating a tunneling barrier. Most importantly, we demonstrate that hydrogen annealing at moderate temperature (300 {sup 0}C) is an effective technique to reverse the degradation.

36 MATERIALS SCIENCE↗
DOE OSTI2012

Phase constitution and interface structure of nano-sized Ag-Cu/AlN multilayers: Experiment and ab initio modeling

Nano-sized Ag-Cu{sub 8nm}/AlN{sub 10nm} multilayers were deposited by reactive DC sputtering on {alpha}-Al{sub 2}O{sub 3}(0001) substrates. Investigation of the phase constitution and interface structure of the multilayers evidences a phase separation of the alloy sublayers into nanosized grains of Ag and Cu. The interfaces between the Ag grains and the quasi-single-crystalline AlN sublayers are semi-coherent, whereas the corresponding Cu/AlN interfaces are incoherent. The orientation relationship between Ag and AlN is constant throughout the entire multilayer stack. These observations are consistent with atomistic models of the interfaces as obtained by ab initio calculations.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Facile synthesis of size-tunable CuO/graphene composites and their high photocatalytic performance

Graphical abstract: A novel leaf-like CuO/graphene nanosheet (GNS) with tunable size was prepared by a facile hydrothermal process, and the stirring temperature in synthesis was found to be effective for controlling its size. - Highlights: • Leaf-like CuO/GNS nanocomposites with tunable size was prepared via hydrothermal method. • With increase of stirring temperature, the surface area becomes larger. • The morphology of nanocomposites plays an important role in photocatalysis. - Abstract: Size-tunable leaf-like copper oxide modified by graphene nanosheets was synthesized by a facile hydrothermal method. Stirring temperature control during synthesis was found to be important in effectively controlling the size of CuO nanoparticles, with smaller size CuO nanoparticles produced by increasing the stirring temperature. The as-prepared nanocomposites were characterized by XRD, TEM, and nitrogen adsorption–desorption. The nanocomposites exhibited better catalytic activity than pure CuO toward the degradation of rhodamine B in the presence of H{sub 2}O{sub 2} under visible light irradiation. The catalytic performance was improved with decreasing particle size of the nanocomposites, which was attributed to the increased in the rate of interelectron transfer at the interface.

36 MATERIALS SCIENCE↗
DOE OSTI2013

Localized Si enrichment in coherent self-assembled Ge islands grown by molecular beam epitaxy on (001)Si single crystal

Transmission electron microscopy (TEM), atomic force microscopy, and Rutherford backscattering spectrometry (RBS) have been used to investigate the morphology, structure, and composition of self-assembled Ge islands grown on Si (001) substrates by molecular beam epitaxy (MBE) at different temperatures. Increasing the temperature from 550 Degree-Sign C to 700 Degree-Sign C causes progressive size and shape uniformity, accompanied by enhanced Si-Ge intermixing within the islands and their wetting layer. Elemental maps obtained by energy filtered-TEM (EF-TEM) clearly show pronounced Si concentration not only in correspondence of island base perimeters, but also along their curved surface boundaries. This phenomenon is strengthened by an increase of the growth temperature, being practically negligible at 550 Degree-Sign C, while very remarkable already at 650 Degree-Sign C. The resulting island shape is affected, since this localized Si enrichment not only provides strain relief near their highly stressed base perimeters but it also influences the cluster surface energy by effective alloying, so as to form Si-enriched SiGe interfaces. Further increase to 700 Degree-Sign C causes a shape transition where more homogenous Si-Ge concentration profiles are observed. The crucial role played by local 'flattened' alloyed clusters, similar to truncated pyramids with larger bases and enhanced Si enrichment at coherently stressed interfaces, has been further clarified by EF-TEM analysis of a multi-layered Ge/Si structure containing stacked Ge islands grown at 650 Degree-Sign C. Sharp accumulation of Si has been here observed not only in proximity of the uncapped island surface in the topmost layer but also at the buried Ge/Si interfaces and even in the core of such capped Ge islands.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Extracting interface locations in multilayer polymer waveguide films using scanning angle Raman spectroscopy

There is an increasing demand for nondestructive in situ techniques that measure chemical content, total thickness, and interface locations for multilayer polymer films, and SA Raman spectroscopy in combination with appropriate data models can provide this information. A scanning angle (SA) Raman spectroscopy method was developed to measure the chemical composition of multilayer polymer waveguide films and to extract the location of buried interfaces between polymer layers with 7–80-nm axial spatial resolution. The SA Raman method measures Raman spectra as the incident angle of light upon a prism-coupled thin film is scanned. Six multilayer films consisting of poly(methyl methacrylate)/polystyrene or poly(methyl methacrylate)/polystyrene/poly(methyl methacrylate) were prepared with total thicknesses ranging from 330-1260 nm. The interface locations were varied by altering the individual layer thicknesses between 140-680 nm. The Raman amplitude ratio of the 1605 cm -1 peak for PS and 812 cm -1 peak for PMMA was used in calculations of the electric field intensity within the polymer layers to model the SA Raman data and extract the total thickness and interface locations. There is an average 8% and 7% difference in the measured thickness between the SA Raman and profilometry measurements for bilayer and trilayer films, respectively.

36 MATERIALS SCIENCE↗
DOE OSTI2017

An editor for the generation and customization of geometry restraints

Chemical restraints for use in macromolecular structure refinement are produced by a variety of methods, including a number of programs that use chemical information to generate the required bond, angle, dihedral, chiral and planar restraints. These programs help to automate the process and therefore minimize the errors that could otherwise occur if it were performed manually. Furthermore, restraint-dictionary generation programs can incorporate chemical and other prior knowledge to provide reasonable choices of types and values. However, the use of restraints to define the geometry of a molecule is an approximation introduced with efficiency in mind. The representation of a bond as a parabolic function is a convenience and does not reflect the true variability in even the simplest of molecules. Another complicating factor is the interplay of the molecule with other parts of the macromolecular model. Finally, difficult situations arise from molecules with rare or unusual moieties that may not have their conformational space fully explored. These factors give rise to the need for an interactive editor for WYSIWYG interactions with the restraints and molecule. Restraints Editor, Especially Ligands (REEL) is a graphical user interface for simple and error-free editing along with additional features to provide greater control of the restraint dictionaries in macromolecular refinement.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2018

Acidity Constants of the Hematite-Liquid Water Interface from Ab Initio Molecular Dynamics

The interface between transition metal oxides (TMO) and liquid water plays a crucial role in environmental chemistry, catalysis, and energy science. Yet, the mechanism and energetics of chemical transformations at solvated TMO surfaces is often unclear, largely because of the difficulty to characterize the active surface species experimentally. The hematite (alpha-Fe2O3)-liquid water interface is a case in point. Here we demonstrate that ab initio molecular dynamics is a viable tool for determining the protonation states of complex interfaces. The pK a values of the oxygen-terminated (001) surface group of hematite, OH,and half-layer terminated (012) surface groups, (OH)-O-2 and (OH2)-O-1, are predicted to be (18.5 +/- 0.3), (18.9 +/- 0.6), and (10.3 +/- 0.5) pK(a) units, respectively. These are in good agreement with recent bond-valence theory based estimates, and suggest that the deprotonation of these surfaces require significantly more free energy input than previously thought.

Gittus, Oliver↗
DOE OSTI2021

Quantitative microstructural investigation of 3D-printed and cast cement pastes using micro-computed tomography and image analysis

Highlights: • Processing alters the microstructure in 3D-printed lamellar cubic element. • A unique patterned and connected pore microstructure network exists. • Micro-channels are connected through micro-pores present at interfaces regions. • Three distinct pore volume domains exists in hardened microstructure. • Volume and frequency of pore, hydrated, and unhydrated clusters are dissimilar. Microstructural phases and mechanical properties of lamellar 3D-printed and cast hardened cement paste (hcp) elements were investigated using a lab-based X-ray microscope at two levels of magnification (0.4× and 4×). K-means clustering was used for quantitative image analysis. The entire volume of intact 3-days-old 3D-printed and cast hcp elements was characterized at 0.4× magnification. Three microstructural features (macro-pores, micro-channels, and interfacial micro-pores) were found to reside in three distinct pore size domains. The largest pores of the 3D-printed element were larger than the largest pores of the reference cast hcp element. Moreover, the smallest pore sizes of the 3D-printed element were found to be smaller than those present in the cast counterparts. Micro-channels were found to be connected to one another through the micro-pores present at interfacial regions, indicating the presence of a uniquely patterned and interconnected pore network. The role of locally weak and porous interfaces on mechanical response and fracture properties is discussed.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Impacts of Sea‐Level Rise on Coastal Groundwater Table Simulated by an Earth System Model With a Land‐Ocean Coupling Scheme

Abstract Sea‐level rise (SLR) poses a severe threat to the coastal environment through seawater intrusion into freshwater aquifers. The rising groundwater table also exacerbates the risk of pluvial, fluvial, and groundwater flooding in coastal regions. However, current Earth system models (ESMs) commonly ignore the exchanges of water at the land‐ocean interface. To address this gap, we developed a novel land‐ocean hydrologic coupling scheme in a state‐of‐the‐science ESM, the Energy Exascale Earth System Model version 2 (E3SMv2). The new scheme includes the lateral exchange between seawater and groundwater and the vertical infiltration of seawater driven by the SLR‐induced inundation. Simulations were performed with the updated E3SMv2 for the global land‐ocean interface to assess the impacts of SLR on coastal groundwater under a high CO 2 emission scenario. By the middle of this century, seawater infiltration on the inundated areas will be the dominant component in the land‐ocean coupling process, while the lateral subsurface flow exchange will be much smaller. The SLR‐induced seawater infiltration will raise the groundwater levels, enhance evapotranspiration, and increase runoff with distinct spatial patterns globally in the future. Although the coupling process is induced by SLR, we found topography and warming temperature have more control on the coupling impacts, probably due to the relatively modest magnitude of SLR during the selected future period. Overall, our study suggests significant groundwater and seawater exchange at the land‐ocean interface, which needs to be considered in ESMs.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Janus bottlebrush compatibilizers

Bottlebrush random copolymers (BRCPs), consisting of a random distribution of two homopolymer chains along a backbone, can segregate to the interface between two immiscible homopolymers. BRCPs undergo a reconfiguration, where each block segregates to one of the homopolymer phases, adopting a Janus-type structure, reducing the interfacial tension and promoting adhesion between the two homopolymers, thereby serving as a Janus bottlebrush copolymer (JBCP) compatibilizer. Here, we synthesized a series of JBCPs by copolymerizing deuterated or hydrogenated polystyrene (DPS/PS) and poly(tert-butyl acrylate) (PtBA) macromonomers using ruthenium benzylidene-initiated ring-opening metathesis polymerization (ROMP). Subsequent acid-catalyzed hydrolysis converted the PtBA brushes to poly(acrylic acid) (PAA). The JBCPs were then placed at the interface between DPS/PS homopolymers and poly(2-vinyl pyridine) (P2VP) homopolymers, where the degree of polymerization of the backbone (N BB ) and the grafting density (GD) of the JBCPs were varied. Neutron reflectivity (NR) was used to determine the interfacial width and segmental density distributions (including PS homopolymer, PS block, PAA block and P2VP homopolymer) across the polymer-polymer interface. Our findings indicate that the star-like JBCP with N BB = 6 produces the largest interfacial broadening. Increasing N BB to 100 (rod-like shape) and 250 (worm-like shape) reduced the interfacial broadening due to a decrease in the interactions between blocks and homopolymers by stretching of blocks. Decreasing the GD from 100% to 80% at N BB = 100 caused an increase the interfacial width, yet further decreasing the GD to 50% and 20% reduced the interfacial width, as 80% of GD may efficiently increase the flexibility of blocks and promote interactions between homopolymers, while maintaining relatively high number of blocks attached to one molecule. The interfacial conformation of JBCPs was further translated into compatibilization efficiency. Thin film morphology studies showed that only the lower N BB values (N BB = 6 and N BB = 24) and the 80% GD of N BB = 100 had bicontinuous morphologies, due to a sufficient binding energy that arrested phase separation, supported by mechanical testing using asymmetric double cantilever beam (ADCB) tests. These provide fundamental insights into the assembly behavior of JBCPs compatibilizers at homopolymer interfaces, opening strategies for the design of new BCP compatibilizers.

36 MATERIALS SCIENCE↗
DOE OSTI2012

Generalized Ginzburg-Landau functional calculations of the structure and energy of the coherent interphase boundaries between austenite and martensite in iron

The earlier-developed methods and experimental data on the phonon spectra and thermodynamics of fcc and bcc iron are used to construct a generalized Ginzburg-Landau functional for microscopic investigations of the austenite-martensite phase transformations in iron. This functional is used to calculate the structure and properties of a plane austenite-martensite interface for arbitrary orientations of this interface at various temperatures. The transformation parameter profiles in the interface region are calculated. The interface width is found to substantially exceed the interatomic distances. The interfacial surface energy is 500-800 erg/cm{sup 2}, depends strongly on the orientation, and has a sharp maximum when the interface is parallel to a close-packed plane.

36 MATERIALS SCIENCE↗
DOE OSTI2013

Influence of GaAs surface termination on GaSb/GaAs quantum dot structure and band offsets

We have investigated the influence of GaAs surface termination on the nanoscale structure and band offsets of GaSb/GaAs quantum dots (QDs) grown by molecular-beam epitaxy. Transmission electron microscopy reveals both coherent and semi-coherent clusters, as well as misfit dislocations, independent of surface termination. Cross-sectional scanning tunneling microscopy and spectroscopy reveal clustered GaSb QDs with type I band offsets at the GaSb/GaAs interfaces. We discuss the relative influences of strain and QD clustering on the band offsets at GaSb/GaAs interfaces.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Successive ionic layer adsorption and reaction deposited kesterite Cu{sub 2}ZnSnS{sub 4} nanoflakes counter electrodes for efficient dye-sensitized solar cells

Highlights: • Cu{sub 2}ZnSnS{sub 4} nanoflakes by SILAR technique. • Hydrothermal synthesis of TiO{sub 2}. • Counter electrode for DSSC application. • 4.48% conversion efficiency. - Abstract: In this investigation, we have successfully synthesized Cu{sub 2}ZnSnS{sub 4} (CZTS) nanoflakes by successive ionic layer adsorption and reaction (SILAR) method and used as a counter electrode in the hydrothermally grown TiO{sub 2} based dye sensitized solar cells (DSSCs). The prepared CZTS nanoflakes were characterized using X-ray powder diffraction (XRD), field emission scanning electron microscopy (FESEM), micro Raman spectroscopy and energy dispersive analysis. Our DSSCs results revealed that, compared with conventional Pt/FTO counter electrode DSSCs, nanoflakes of p-type CZTS as the photocathode and n-type TiO{sub 2} thin films as the photoanode shows an increased short circuit current (13.35 mA/cm{sup 2}) with 4.84% power conversion efficiency. The detailed interface properties of were analyzed by electrochemical impedance spectroscopy (EIS) measurements.

36 MATERIALS SCIENCE↗