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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 1,279 records · Page 71
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Distribution of nickel(II) ions adsorbed at the muscovite mica (001)-water interface determined by in-situ resonant anomalous X-ray reflectivity

Mineral-water interfaces mediate adsorption, ion exchange, and secondary mineral formation that control element mobility in natural and engineered systems. Reliable prediction and control of these processes require a fundamental understanding of the interfacial structure that links adsorbed ion speciation to macroscopic sorption capacity and strength. Here, we determine atomic-scale changes in hydration and distribution of Ni(II) at the muscovite mica (001)-water interface using in situ high-resolution X-ray reflectivity (XR) and resonant anomalous X-ray reflectivity (RAXR) at 1 mM NiCl2 and pH 5.7. XR reveals reorganization of the primary hydration structure relative to that in deionized water: the water layer adsorbed in the cavity sites at a height of ~1.3 Å disappears, while distinct solution layers emerge at ~2.3, ~4.1, and ~5.6 Å above the basal oxygen plane. RAXR resolves three interfacial Ni(II) species: a dominant outer-sphere complex at 3.65 Å (~80% of the total coverage), a minor inner-sphere complex at 0.75 Å, and a low-coverage, more distant outer-sphere species at 5.63 Å. These three adsorbed Ni(II) species account for a total Ni(II) coverage of 0.54 ± 0.02 ion per unit cell area that compensates for the surface charge. These results highlight the role of interfacial hydration in controlling the speciation and stability of adsorbate cations on the negatively charged mica surface, providing quantitative insight into predicting the geochemical behavior of divalent metal cations in the aqueous environments.

Lee, Sang Soo↗
NASA NTRS1984

The role of material properties in adhesion

When two solid surfaces are brought into contact strong adhesive bond forces can develop between the materials. The magnitude of the forces will depend upon the state of the surfaces, cleanliness and the fundamental properties of the two solids, both surface and bulk. Adhesion between solids is addressed from a theoretical consideration of the electronic nature of the surfaces and experimentally relating bond forces to the nature of the interface resulting from solid state contact. Surface properties correlated with adhesion include, atomic or molecular orientation, reconstruction and segregation as well as the chemistry of the surface specie. Where dissimilar solids are in contact the contribution of each is considered as is the role of their interactive chemistry on bond strength. Bulk properties examined include elastic and plastic behavior in the surficial regions, cohesive binding energies, crystal structure, crystallographic orientation and state. Materials examined with respect to interfacial adhesive interactions include metals, alloys, ceramics, polymers and diamond. They are reviewed both in single and polycrystalline form. The surfaces of the contacting solids are studied both in the atomic or molecularly clean state and in the presence of selected surface contaminants.

Buckley, D. H.↗
NASA NTRS1992

Silver Teflon blanket: LDEF tray C-08

A study of the Teflon blanket surface at the edge of tray C-08 illustrates the complexity of the microenvironments on the Long Duration Exposure Facility (LDEF). The distribution of particulate contaminants varied dramatically over a distance of half a centimeter (quarter of an inch) near the edge of the blanket. The geometry and optical effects of the atomic oxygen erosion varied significantly over the few centimeters where the blanket folded over the edge of the tray resulting in a variety of orientations to the atomic oxygen flux. A very complex region of combined mechanical and atomic oxygen damage occurred where the blanket contacted the edge of the tray. A brown film deposit apparently fixed by ultraviolet light traveling by reflection through the Teflon film was conspicuous beyond the tray contract zone. Chemical and structural analysis of the surface of the brown film and beyond toward the protected edge of the blanket indicated some penetration of energetic atomic oxygen at least five millimeters past the blanket-tray contact interface.

Crutcher, E. Russ↗
DOE OSTI2015

The Future of Electron Microscopy

Berkeley Lab scientist Haimei Zheng discusses the future of electron microscopy and her breakthrough research into examining liquids using an electron microscope.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Two-dimensional electron gas at the Ti-diffused BiFeO{sub 3}/SrTiO{sub 3} interface

Oxide heterostructures with the broken translational symmetry often trigger a two-dimensional quantum confinement and associated unique electronic properties that cannot be observed in bulk constituents. Particular interest is devoted to the formation of two-dimensional electron gas (2DEG) at heterointerfaces between two insulators, which offers a fertile ground for fabricating advanced electronic devices. Here, we combine atomic force microscopy, transmission electron microscopy, and atomistic first-principles calculations to demonstrate that the (100) BiFeO{sub 3}/SrTiO{sub 3} interface takes on a metallic nature and a 2DEG is generated at this interface. Our findings also reveal that the electronic reconstruction due to the polar discontinuity and the variation in valence state of Ti arising from diffusion of Ti cations in SrTiO{sub 3} to Fe sites of BiFeO{sub 3} are critical to the formation of 2DEG at the heterointerface.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

An environment-dependent semi-empirical tight binding model suitable for electron transport in bulk metals, metal alloys, metallic interfaces, and metallic nanostructures. I. Model and validation

Semi-empirical Tight Binding (TB) is known to be a scalable and accurate atomistic representation for electron transport for realistically extended nano-scaled semiconductor devices that might contain millions of atoms. In this paper, an environment-aware and transferable TB model suitable for electronic structure and transport simulations in technologically relevant metals, metallic alloys, metal nanostructures, and metallic interface systems are described. Part I of this paper describes the development and validation of the new TB model. The new model incorporates intra-atomic diagonal and off-diagonal elements for implicit self-consistency and greater transferability across bonding environments. The dependence of the on-site energies on strain has been obtained by appealing to the Moments Theorem that links closed electron paths in the system to energy moments of angular momentum resolved local density of states obtained ab initio. The model matches self-consistent density functional theory electronic structure results for bulk face centered cubic metals with and without strain, metallic alloys, metallic interfaces, and metallic nanostructures with high accuracy and can be used in predictive electronic structure and transport problems in metallic systems at realistically extended length scales.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Large-scale atomistic studies of sliding friction in polycrystalline aluminum interfaces

In this work, we discuss large-scale non-equilibrium molecular dynamics (NEMD) simulations of ductile metal sliding comprising up to 1.8 × 10 9 atoms over time scales of 100 ns. The results of these simulations have identified a variety of physical mechanisms that are important in determining the steady-state frictional force for a wide range of velocities at compressed metal–metal interfaces. These include grain growth and refinement, the evolution of large plastic strains and strain rates, material mixing, and melting. These phenomena can be included in a strain, strain rate, and grain size model that gives good agreement with the NEMD simulations and can be applied to macroscopic continua.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2017

Surface and interface of epitaxial CdTe film on CdS buffered van der Waals mica substrate

We report single crystal CdTe films are desirable for optoelectronic device applications. An important strategy of creating films with high crystallinity is through epitaxial growth on a proper single crystal substrate. We report the metalorganic chemical vapor deposition of epitaxial CdTe films on the CdS/mica substrate. The epitaxial CdS film was grown on a mica surface by thermal evaporation. Due to the weak van der Waals forces, epitaxy is achieved despite the very large interface lattice mismatch between CdS and mica (~21–55%). The surface morphology of mica, CdS and CdTe were quantified by atomic force microscopy. The near surface structures, orientations and texture of CdTe and CdS films were characterized by the unique reflection high-energy electron diffraction surface pole figure technique. The interfaces of CdTe and CdS films and mica were characterized by X-ray pole figure technique and transmission electron microscopy. The out-of-plane and in-plane epitaxy of the heteroepitaxial films stack are determined to be CdTe(111)//CdS(0001)//mica(001) and [$\overline{1}2\overline{1}$] CdTe //[$\overline{1}100$] CdS //[010] mica , respectively. The measured photoluminescence (PL), time resolved PL, photoresponse, and Hall mobility of the CdTe/CdS/mica indicate quality films. Finally, the use of van der Waals surface to grow epitaxial CdTe/CdS films offers an alternative strategy towards infrared imaging and solar cell applications.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Ab initio modeling of zincblende AlN layer in Al-AlN-TiN multilayers

An unusual growth mechanism of metastable zincblende AlN thin film by diffusion of nitrogen atoms into Al lattice is established. Using first-principles density functional theory, we studied the possibility of thermodynamic stability of AlN as a zincblende phase due to epitaxial strains and interface effect, which fails to explain the formation of zincblende AlN. We then compared the formation energetics of rocksalt and zincblende AlN in fcc Al through direct diffusion of nitrogen atoms to Al octahedral and tetrahedral interstitials. The formation of a zincblende AlN thin film is determined to be a kinetically driven process, not a thermodynamically driven process.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Distribution of Copper States, Phases, and Defects across the Depth of a Cu-Doped CdTe Solar Cell

Copper has been used as a p-type dopant in cadmium telluride (CdTe) for decades. However, the density of Cu atoms in the finished device is much higher than that of holes, which means that most Cu atoms are not activated as acceptors during incorporation. Furthermore, studies have demonstrated that the distribution of copper (Cu) atoms across the device is highly inhomogeneous, with reports citing Cu substitution on Cd sites and segregation to grain boundaries. Fast diffusion along these boundaries and Cu accumulation at the CdTe/CdS interface have also been observed and validated computationally. These levels of inhomogeneity make it difficult to accurately characterize and correlate the performance with the nature of the Cu atomic species present. To address this challenge, we utilize X-ray microscopy and, specifically, nanoscale fluorescence-mode X-ray absorption near-edge structure to resolve the atomic Cu environment throughout the depth of the CdTe layer. Our results suggest that the majority of Cu atoms are in the form of Cu x Te phases (or similar local environments) near the ZnTe|CdTe interface, Cu x O phases in the CdTe absorber, and present in various oxidation states, including Cu 1+ and Cu 2+ , near the CdS/CdTe junction. Here this work also provides experimental evidence for the first time of the presence of CuS around the ZnTe|CdTe interface and the hypothesized Cu Cd -Cl i complex in the CdTe absorber.

14 SOLAR ENERGY↗
DOE OSTI2023

Scanning tunneling microscopy and spectroscopy characterization of Nb films for quantum applications

Niobium thin films are key components of superconducting microwave resonators. Interest in these devices has increased dramatically because of their application in quantum systems. Despite tremendous effort to improve their performance, loss mechanisms are still not well understood. Nb/substrate and Nb/air interfaces are likely culprits in contributing to decoherence and ultimately limiting the performance of superconducting devices. Here, we investigate the Nb/substrate interface by studying the effect of hydrogen-passivated H:Si(111) substrates on the local superconducting properties of ∼40 nm thick Nb films compared to Nb films grown on typical Si(001) substrates. Specifically, low-temperature scanning tunneling microscopy and spectroscopy are employed to compare nanoscale material properties. Further, the atomically flat monohydride H:Si(111) substrates are found to yield a smoother and less defective interface with the Nb film. Correspondingly, the Nb films grown on H:Si(111) substrates present more uniform superconducting properties and exhibit less quasiparticle broadening.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Controlled exposure of CuO thin films through corrosion-protecting, ALD-deposited TiO 2 overlayers

Ultra-thin film coatings are used to protect semiconductor photoelectrodes from the harsh chemical environments common to photoelectrochemical energy conversion. These layers add contact transfer resistance to the interface that can result in a reduction of photoelectrochemical energy conversion efficiency of the photoelectrode. Here, we describe the concept of a partial protection layer, which allows for direct chemical access to a small fraction of the semiconductor underlayer for further functionalization by an electrocatalyst. The rest of the interface remains protected by a stable, inert protection layer. CuO is used as a model system for this scheme. Atomic layer deposition (ALD)-prepared TiO 2 layers on CuO thin films prepared from electrodeposited Cu 2 O allow for the control of interfacial morphology to intentionally expose the CuO underlayer. The ALD-TiO 2 overlayer shrinks during crystallization, while Cu 2 O in the underlayer expands during oxidation. As a result, the TiO 2 protection layer cracks to expose the oxidized underlying CuO layer, which can be controlled by preceding thermal oxidation. Furthermore, this work demonstrates a potentially promising strategy for the parallel optimization of photoelectrochemical interfaces for chemical stability and high performance.

14 SOLAR ENERGY↗
DOE OSTI2014

Ultrafast Thermal Transport at Interfaces

Our research program on Ultrafast Thermal Transport at Interfaces advanced understanding of the mesoscale science of heat conduction. At the length and time scales of atoms and atomic motions, energy is transported by interactions between single-particle and collective excitations. At macroscopic scales, entropy, temperature, and heat are the governing concepts. Key gaps in fundamental knowledge appear at the transitions between these two regimes. The transport of thermal energy at interfaces plays a pivotal role in these scientific issues. Measurements of heat transport with ultrafast time resolution are needed because picoseconds are the fundamental scales where the lack of equilibrium between various thermal excitations becomes a important factor in the transport physics. A critical aspect of our work has been the development of experimental methods and model systems that enabled more precise and sensitive investigations of nanoscale thermal transport.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Vibrational dynamics and band structure of methyl-terminated Ge(111)

A combined synthesis, experiment, and theory approach, using elastic and inelastic helium atom scattering along with ab initio density functional perturbation theory, has been used to investigate the vibrational dynamics and band structure of a recently synthesized organic-functionalized semiconductor interface. Specifically, the thermal properties and lattice dynamics of the underlying Ge(111) semiconductor crystal in the presence of a commensurate (1 × 1) methyl adlayer were defined for atomically flat methylated Ge(111) surfaces. The mean-square atomic displacements were evaluated by analysis of the thermal attenuation of the elastic He diffraction intensities using the Debye-Waller model, revealing an interface with hybrid characteristics. The methyl adlayer vibrational modes are coupled with the Ge(111) substrate, resulting in significantly softer in-plane motion relative to rigid motion in the surface normal. Inelastic helium time-of-flight measurements revealed the excitations of the Rayleigh wave across the surface Brillouin zone, and such measurements were in agreement with the dispersion curves that were produced using density functional perturbation theory. The dispersion relations for H-Ge(111) indicated that a deviation in energy and lineshape for the Rayleigh wave was present along the nearest-neighbor direction. The effects of mass loading, as determined by calculations for CD{sub 3}-Ge(111), as well as by force constants, were less significant than the hybridization between the Rayleigh wave and methyl adlayer librations. The presence of mutually similar hybridization effects for CH{sub 3}-Ge(111) and CH{sub 3}-Si(111) surfaces extends the understanding of the relationship between the vibrational dynamics and the band structure of various semiconductor surfaces that have been functionalized with organic overlayers.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Metal/ceramic interface structures and segregation behavior in aluminum-based composites

Trimodal Al alloy (AA) matrix composites consisting of ultrafine-­grained (UFG) and coarse-­ grained (CG) Al phases and micron-­sized B 4 C ceramic reinforcement particles exhibit combinations of strength and ductility that render them useful for potential applications in the aerospace, defense and automotive industries. Tailoring of microstructures with specific mechanical properties requires a detailed understanding of interfacial structures to enable strong interface bonding between ceramic reinforcement and metal matrix, and thereby allow for effective load transfer. Trimodal AA metal matrix composites typically show three characteristics that are noteworthy: nanocrystalline grains in the vicinity of the B4C reinforcement particles; Mg segregation at AA/B 4 C interfaces; and the presence of amorphous interfacial layers separating nanocrystalline grains from B 4 C particles. Interestingly, however, fundamental information related to the mechanisms responsible for these characteristics as well as information on local compositions and phases are absent in the current literature. Here in this study, we use high-­resolution transmission electron microscopy, energy-­dispersive X-­ray spectroscopy, electron energy-­loss spectroscopy, and precession assisted electron diffraction to gain fundamental insight into the mechanisms that affect the characteristics of AA/B 4 C interfaces. Specifically, we determined interfacial structures, local composition and spatial distribution of the interfacial constituents. Near atomic resolution characterization revealed amorphous multilayers and a nanocrystalline region between Al phase and B 4 C reinforcement particles. The amorphous multilayers consist of nonstoichiometric Al x O y , while the nanocrystalline region is comprised of MgO nanograins. The experimental results are discussed in terms of the possible underlying mechanisms at AA/B 4 C interfaces.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Flexible machine-learning interatomic potential for simulating structural disordering behavior of Li 7 La 3 Zr 2 O 12 solid electrolytes

Batteries based on solid-state electrolytes, including Li 7 La 3 Zr 2 O 12 (LLZO), promise improved safety and increased energy density; however, atomic disorder at grain boundaries and phase boundaries can severely deteriorate their performance. Machine-learning (ML) interatomic potentials offer a uniquely compelling solution for simulating chemical processes, rare events, and phase transitions associated with these complex interfaces by mixing high scalability with quantum-level accuracy, provided that they can be trained to properly address atomic disorder. To this end, we report the construction and validation of an ML potential that is specifically designed to simulate crystalline, disordered, and amorphous LLZO systems across a wide range of conditions. The ML model is based on a neural network algorithm and is trained using ab initio data. Performance tests prove that the developed ML potential can predict accurate structural and vibrational characteristics, elastic properties, and Li diffusivity of LLZO comparable to ab initio simulations. As a demonstration of its applicability to larger systems, we show that the potential can correctly capture grain boundary effects on diffusivity, as well as the thermal transition behavior of LLZO. Here these examples show that the ML potential enables simulations of transitions between well-defined and disordered structures with quantum-level accuracy at speeds thousands of times faster than ab initio methods.

25 ENERGY STORAGE↗
DOE OSTI2016

Recent Progress in Nanoelectrical Characterizations of CdTe and Cu(In,Ga)Se2

We report two recent nanoelectrical characterizations of CdTe and Cu(In, Ga)Se 2 (CIGS) thin-film solar cells by developing atomic force microscopy-based nanoelectrical probes. Charges trapped at defects at the CdS/CdTe interface were probed by Kelvin probe force microscopy (KPFM) potential mapping and by ion-milling the CdTe superstrate device in a bevel glancing angle of ~0.5 degrees. The results show randomly distributed donor-like defects at the interface. The effect of K post-deposition treatment on the near-surface region of the CIGS film was studied by KPFM potential and scanning spreading resistance microscopy (SSRM) resistivity mapping, which shows passivation of grain-boundary potential and improvement of resistivity uniformity by the K treatment.

14 SOLAR ENERGY↗
DOE OSTI2016

Oxide Interfaces: emergent structure and dynamics

This Final Report describes the scientific accomplishments that have been achieved with support from grant DE-FG02-06ER46273 during the period 6/1/2012– 5/31/2016. The overall goals of this program were focused on the behavior of epitaxial oxide heterostructures at atomic length scales (Ångstroms), and correspondingly short time-scales (fs -ns). The results contributed fundamentally to one of the currently most active frontiers in condensed matter physics research, namely to better understand the intricate relationship between charge, lattice, orbital and spin degrees of freedom that are exhibited by complex oxide heterostructures. The findings also contributed towards an important technological goal which was to achieve a better basic understanding of structural and electronic correlations so that the unusual properties of complex oxides can be exploited for energy-critical applications. Specific research directions included: probing the microscopic behavior of epitaxial interfaces and buried layers; novel materials structures that emerge from ionic and electronic reconfiguration at epitaxial interfaces; ultrahigh-resolution mapping of the atomic structure of heterointerfaces using synchrotron-based x-ray surface scattering, including direct methods of phase retrieval; using ultrafast lasers to study the effects of transient strain on coherent manipulation of multi-ferroic order parameters; and investigating structural ordering and relaxation processes in real-time.

36 MATERIALS SCIENCE↗