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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 1,333 records · Page 74
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

Manifestations of two-dimensional electron gas in molecular crystals

The existence of two-dimensional electron gas in molecular materials has not been reported or discussed. Intriguing properties of two-dimensional electron gas observed on interfaces of polar and nonpolar oxides spurred oxide electronics and advanced nanotechnology. Here, in this study, we discover how an electrostatic instability occurs on polar surfaces of molecular crystals and explore its manifestations, chemical degradation of surfaces, charge separation, electrical conductivity, optical band-gap closure and surface metallization. A thin layer of polar surface of a dielectric molecular crystal becomes metallic due to interactions of polar molecules. Our findings are illustrated with two polymorphs of cyclotetramethylene-tetranitramine crystals, the polar δ-phase and nonpolar β-phase. Our theory offers an explanation to a relative stability of the β-phase versus the explosive reactivity of δ-phase and to the experimentally observed difference in conductivity of these crystals. We predict that the electrostatic instability takes place on all polar molecular materials.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Photoisomerization Dynamics in a Densely Packed Optically Transformable Azobenzene Monolayer

Molecular monolayers that can be reconfigured through the use of external stimuli promise to enable the creation of interfaces with precisely selected dynamically adjustable physical and electronic properties with potential impact ranging from electronics to energy storage. Azobenzene-containing molecular monolayers have multiple stable molecular conformations but face a challenging nanoscale problem associated with understanding the basic mechanisms of reconfiguration. Time-resolved X-ray reflectivity studies show that the reconfiguration of a densely packed rhenium–azobenzene monolayer occurs in a period of many seconds. Finally, the degree of reconfiguration from trans to cis forms depends on the integrated UV fluence and has kinetics that are consistent with a mechanism in which the transformation occurs through the nucleation and growth of nanoscale two-dimensional regions of the cis isomer.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Manipulating Interlayer Excitons for Near-Infrared Quantum Light Generation

Interlayer excitons (IXs) formed at the interface of van der Waals materials possess various novel properties. In parallel development, strain engineering has emerged as an effective means for creating 2D quantum emitters. Here, exploring the intersection of these two exciting areas, we use MoS2/WSe2 heterostructure as a model system and demonstrate how strain, defects, and layering can be utilized to create defect-bound IXs capable of bright, robust, and tunable quantum light emission in the technologically important near-infrared spectral range. Our work presents defect-bound IXs as a promising platform for pushing the performance of 2D quantum emitters beyond their current limitations.

2D heterostructures↗
DOE OSTI2025

Chemical Activation of Frontal Ring-Opening Metathesis Polymerization

In this study, we present an innovative approach to frontal ring-opening metathesis polymerization (FROMP) through chemical activation. By locally concentrating Grubbs-type initiators, we accelerate exothermic polymerization at the activation site. Sufficient thermal energy initiates a polymerization front that travels through the remainder of the sample even with reduced initiator concentrations in the bulk resin. Initiation location and timing are controlled by adjusting the initiator reactivity, the properties of the transport solvent, and the air–resin interface. Our technique enables multipoint front activation, either through synchronized injection or by timing the relative reactivity of various initiators. This accessible method of chemical activation enables on-demand production of polymer and composite materials using only the thermal energy generated by the reaction, removing the need for external power sources and enabling deployment in remote or infrastructure-limited environments.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Molecular-scale mechanisms of CO 2 mineralization in nanoscale interfacial water films

The calamitous impacts of untethered carbon emission from fossil-fuel-burning energy infrastructure calls for accelerated development of large-scale CO 2 capture, utilization, and storage technologies that are underpinned by fundamental understanding of molecular-level chemical processes. In the subsurface, rocks rich in divalent metals can react with CO 2 , permanently sequestering it in the form of stable metal carbonate minerals, with the CO 2 -H 2 O composition of the post-injection pore fluid acting as a primary control variable. Herein, we compare mechanistic reaction pathways for aqueous-mediated carbonation with carbon mineralization occurring in nanoscale adsorbed water films. In the extreme of pores filled with a CO 2 -dominant fluid, carbonation reactions are confined to nanometer-thick water films coating mineral surfaces, which enable metal cation release, transport, nucleation, and crystallization of metal carbonate minerals. Though seemingly counterintuitive, laboratory studies have demonstrated facile carbonation rates in these low water environments, which in recent years has begun to be better understood in mechanistic detail. The overarching objective of this review is to delineate the unique underlying molecular-scale reaction mechanisms that govern CO 2 mineralization in these reactive and dynamic quasi-2D interfaces. Here. we highlight the importance of understanding unique properties in thin water films, such as how water dielectric properties, and consequently ion solvation/hydration behavior, can change under nanoconfinement. We conclude by identifying important frontiers for future work and opportunities to exploit these fundamental chemical insights for decarbonization technologies in the 21st century.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Revealing interfacial disorder at the growth-front of thick many-layer epitaxial graphene on SiC: a complementary neutron and X-ray scattering investigation

Epitaxial graphene on SiC provides both an excellent source of high-quality graphene as well as an architecture to support its application. Although single-layer graphene on Si-face SiC has garnered extensive interest, many-layer graphene produced on C-face SiC could be significantly more robust for enabling applications. Little is known, however, about the structural properties related to the growth evolution at the buried interface for thick many-layer graphene. Using complementary X-ray scattering and neutron reflectivity as well as electron microscopy, we demonstrate that thick many-layer epitaxial graphene exhibits two vastly different length-scales of the buried interface roughness as a consequence of the Si sublimation that produces the graphene. Over long lateral length-scales the roughness is extremely large (hundreds of Å) and it varies proportionally to the number of graphene layers. In contrast, over much shorter lateral length-scales we observe an atomically abrupt interface with SiC terraces. Graphene near the buried interface exhibits a slightly expanded interlayer spacing (~1%) and fluctuations of this spacing, indicating a tendency for disorder near the growth front. Nevertheless, Dirac cones are observed from the graphene while its domain size routinely reaches micron length-scales, indicating the persistence of high-quality graphene beginning just a short distance away from the buried interface. Discovering and reconciling the different length-scales of roughness by reflectivity was complicated by strong diffuse scattering and we provide a detailed discussion of how these difficulties were resolved. The insight from this analysis will be useful for other highly rough interfaces among broad classes of thin-film materials.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2016

Enabling direct silicene integration in electronics: First principles study of silicene on NiSi 2 (111)

Silicene on metal silicides poses promise for direct integration of silicene into electronic devices. The details of the metal silicide-silicene interface, however, may have significant effects on the electronic properties. In this work, the electronic properties of silicene on NiSi 2 (111) and hydrogenated NiSi 2 (111) (H:NiSi 2 ) substrates, as well as hydrogenated silicene (H:silicene) on a NiSi 2 (111) substrate, were simulated using first principles methods. The preferred Si surface termination of NiSi 2 was determined through surface energy calculations, and the band structure and density of states (DOS) were calculated for the two-dimensional silicene and H:silicene layers. Hydrogenating NiSi 2 lowered the binding energy between silicene and the substrate and resulting in partial decoupling of the electronic properties. Relaxed silicene on H:NiSi 2 showed a small band gap opening of 0.14 eV. Silicene on H:NiSi 2 also had a calculated electron effective mass of 0.08m 0 and Fermi velocity of 0.39×10 6 m/s, which are similar to the values for freestanding silicene. H:silicene on NiSi 2 retained its band structure and DOS compared to freestanding H:silicene. The band gap of H:silciene on NiSi 2 was 1.97 eV and is similar to freestanding H:silicene band gap of 2 eV. As a result, this research showed that hydrogenation may be a viable method for decoupling a silicene layer from a NiSi 2 (111) substrate to tune its electronic properties.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Absolute photoluminescence intensity in thin film solar cells

A calculation is presented for the direct conversion of a measured luminescence signal to the implied open circuit voltage. The effects of re-absorption, spectral dependence, and interference with front and back interfaces are all included, so long as the optical properties of the structure are known. The method is validated through a comparison of the terminal open-circuit voltage with the photoluminescence intensity of Cu(In,Ga)Se 2 solar cells, each as a function of illumination intensity.

14 SOLAR ENERGY↗
DOE OSTI2021

Partial charge transfer and absence of induced magnetization in EuS(111)/Bi 2 Se 3 heterostructures

We report that heterostructures made from topological and magnetic insulators promise to form excellent platforms for new electronic and spintronic functionalities mediated by interfacial effects. We report the results of a first-principles density functional theory study of the geometric, electronic structure, and magnetic properties of the EuS( 111 )/Bi 2 Se 3 interface, including van der Waals and relativistic spin-orbit effects. In contrast to previous theoretical studies, we find no appreciable magnetic anisotropy in such a heterostructure. We also do not see additional induced magnetization at the interface or the magnetic proximity effect on the topological states. This is due to the localized nature of Eu moments and because of a partial charge transfer of ~ 0.5 electron from Eu to Se. The formation of the surface dipole shifts the Dirac cone about 0.4 eV below the chemical potential, and the associated electrostatic screening moves the topological state from the first to the second quintuple layer of Bi 2 Se 3 .

36 MATERIALS SCIENCE↗
DOE OSTI2018

Controlling entangled spin-orbit coupling of 5 d states with interfacial heterostructure engineering

Here, the combination of strong electron correlations in 3d transition metal oxides and spin-orbit interactions in the 5d counterpart can give rise to exotic electronic and magnetic properties. Here, the nature of emerging phenomena at the interface between SrIrO 3 (SIO) and La 2/3 Sr 1/3 MnO 3 (LSMO) is presented. Nominally, SIO with strong spin-orbit interaction is metallic and nonmagnetic on the verge of a metal-insulator transition, whereas LSMO is metallic and ferromagnetic with itinerant character and high spin polarization. In the 1:1 LSMO/SIO superlattice, we observe ferromagnetic Mn moments with an insulating behavior, accompanied by antiferromagnetic ordering in SIO. Element-resolved x-ray magnetic circular dichroism proves that there is a weak net ferromagnetic Ir moment aligned antiparallel to the Mn counterpart. The branching ratio shows the formation of molecular-orbitals between the Mn and Ir layers modifying the Ir 5d electronic configuration through the mixture of t 2 g and e g states, resulting in a deviation from J eff = ½. This result demonstrates a pathway to manipulate the spin-orbit entanglement in 5d states with 2-dimensional 3d spin-polarized electrons through heterostructure design.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Antiferromagnetic V 2 ⁢O 3 based exchange coupling

Vanadium sesquioxide (V 2 ⁢O 3 ) is a strongly correlated electronic material that famously undergoes a triple coupled first-order transition where it transitions from a paramagnetic metal with a rhombohedral structure at high temperature to an antiferromagnetic insulator with a monoclinic structure. While several studies have used one of both electronic and structural transitions to control the properties of a heterostructure, evidence of magnetic coupling has notoriously yet to be found. In this paper, we report on a robust magnetic coupling between the antiferromagnetic (AFM) V 2 ⁢O 3 and ferromagnetic (FM) Permalloy (Py) layers that results in a significant exchange bias and strain-induced coercivity enhancement. We provide a temperature and angle-dependent study of magnetic properties, which clearly indicates exchange bias at the AFM/FM interface that appears at the onset of the metal-insulator transition. The magnitude of the exchange bias is strongest when the field is applied along the [001] V 2 ⁢O 3 crystallographic orientation which corresponds to an AFM spin configuration on the [110] surface. Here, this opens the door to designing and implementing novel functionalities in transition metal oxide-based computing using the connection between magnetism and the metal-insulator transition.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Advanced Multilayer Coatings for National Security

This project advanced the state-of-the-art in multilayer interference coatings with customtailored properties for national security applications, by understanding and overcoming limitations in the physical properties of these coatings. We focused on improving the properties of two major types of multilayers: the reflectance of hard x-ray aperiodic multilayer coatings (MLs) and the laser damage resistance of dielectric multilayer coatings (MLDs). We developed a new class of hard x-ray MLs for imaging in the 17 – 59 keV photon energy range for applications including target diagnostics and astrophysics. We elucidated the physical and chemical properties of nanoscale layers of ML materials and their interfaces and developed generalized protocols for aperiodic ML design and deposition. We revealed the origin of important laser damage-prone precursors and the underlying mechanism upon exposure to high energy and intensity nanosecond (ns) lasers in the ultraviolet (UV) region. In both ML and MLD coatings, we investigated the relationships between deposition conditions and performance. We then applied deposition process modifications specific to each type of ML and MLD coatings to dramatically improve the ML reflective performance and the MLD laser-damage resistance.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Developing Materials for High-Energy-Density Solid State Li-S Batteries

Solid-state lithium-sulfur batteries are considered to be the next-generation power source for vehicle applications due to their high energy density (up to 3 times more than current Li-ion) and low cost of sulfur (100 times less than conventional cobalt oxide). However, issues with solid-state electrolyte stability, conduction pathways in the sulfur cathode, and the interface between solid-state electrolyte and sulfur cathode must be solved in order to allow commercialization. This project demonstrates the creation of new, advanced materials which overcome these inherent issues. Current approaches based on polymer or liquid electrolyte with additives have been able to improve stability at the cost of efficiency. In contrast, by creating new hybrid materials it is possible to achieve both stability and efficiency. We developed a novel sulfide-based solid electrolyte, a sulfur-carbon composite cathode, and explored various additives to stabilize the interface of solid electrolyte and cathode. After the desired properties were achieved, these materials were integrated into a high-performance solid-state battery, bringing low-cost high-energy solid-state lithium-sulfur batteries one step closer to reality.

25 ENERGY STORAGE↗
NASA NTRS1969

ZnTe-InAs heterojunctions

Fabrication and electrical properties of p-ZnTe/n-InAs heterojunctions obtained by interface alloying, suggesting p-i-n structure from characteristics and capacitance behavior

Baker, W. D.↗
NASA NTRS1983

The XPS depth profiling and tribological characterization of ion-plated gold on various metals

Friction properties were measured with a gold film; the graded interface between gold and nickel substrate; and the nickel substrate. All sliding was conducted against hard silicon carbide pins in two processes. In the adhesive process, friction arises primarily from adhesion between sliding surfaces. In the abrasion process, friction occurs as a result of the hard pin sliding against the film, indenting into it, and plowing a series of grooves. Copper and 440 C stainless steel substrates were also used. Results indicate that the friction related to both adhesion and abrasion is influenced by coating depth. The trends in friction behavior as a function of film depth are, however, just the opposite. The graded interface exhibited the highest adhesion and friction, while the graded interface resulted in the lowest abrasion and friction. The coefficient of friction due to abrasion is inversely related to the hardness. The greater the hardness of the surface, the lower is the abrasion and friction. The microhardness in the graded interface exhibited the highest hardness due to an alloy hardening effect. Almost no graded interface between the vapor-deposited gold film and the substrates was detected.

Miyoshi, K.↗
NASA NTRS1990

Fatigue damage growth mechanisms in continuous fiber reinforced titanium matrix composites

The role of fiber/matrix interface strength, residual thermal stresses, and fiber and matrix properties on fatigue damage accumulation in continuous fiber metal matrix composites (MMC) is discussed. Results from titanium matrix silicon carbide fiber composites is the primary topic of discussion. Results were obtained from both notched and unnotched specimens at room and elevated temperatures. The stress in the 0 deg fibers was identified as the controlling factor in fatigue life. Fatigue of the notched specimens indicated that cracks can grow in the matrix materials without breaking fibers.

Johnson, W. S.↗
NASA NTRS1990

The influence of buoyant forces and volume fraction of particles on the particle pushing/entrapment transition during directional solidification of Al/SiC and Al/graphite composites

Directional solidification experiments in a Bridgman-type furnace were used to study particle behavior at the liquid/solid interface in aluminum metal matrix composites. Graphite or silicon-carbide particles were first dispersed in aluminum-base alloys via a mechanically stirred vortex. Then, 100-mm-diameter and 120-mm-long samples were cast in steel dies and used for directional solidification. The processing variables controlled were the direction and velocity of solidification and the temperature gradient at the interface. The material variables monitored were the interface energy, the liquid/particle density difference, the particle/liquid thermal conductivity ratio, and the volume fraction of particles. These properties were changed by selecting combinations of particles (graphite or silicon carbide) and alloys (Al-Cu, Al-Mg, Al-Ni). A model which consideres process thermodynamics, process kinetics (including the role of buoyant forces), and thermophysical properties was developed. Based on solidification direction and velocity, and on materials properties, four types of behavior were predicted. Sessile drop experiments were also used to determine some of the interface energies required in calculation with the proposed model. Experimental results compared favorably with model predictions.

Stefanescu, Doru M.↗
NASA NTRS1990

Rendezvous with a star

The spacecraft Ulysses carrying five European and four American instruments is described. The instruments are designed to investigate the properties of the solar wind, the sun-wind interface, the heliospheric magnetic field, solar radio burst and plasma waves, solar X-rays, solar and galactic cosmic rays, and gas and dust in interplanetary space. Ulysses is scheduled to be carried into orbit aboard the Space Shuttle in October 1990, when Jupiter's position relative to the earth is suitable for a minimum-energy trajectory. Once in orbit, a three-stage, solid-fuel vehicle known as the Inertial Upper Stage plus Payload Assist Module (Special), will then propel Ulysses on a 16-month journey to Jupiter. In February 1992, Ulysses is scheduled to fly past Jupiter toward its rendezvous with the sun. Ulysses will then head for a region of interplanetary space never before explored and is scheduled to have two solar encounters. Its official mission ends soon after September 1995.

Bennett, Gary L.↗