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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 1,675 records · Page 93
All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

Charge transfer driven emergent phenomena in oxide heterostructures

Complex oxides exhibit many intriguing phenomena, including metal-insulator transition, ferroelectricity/multiferroicity, colossal magnetoresistance and high transition temperature superconductivity. Advances in epitaxial thin film growth techniques enable us to combine different complex oxides with atomic precision and form an oxide heterostructure. Recent theoretical and experimental work has shown that charge transfer across oxide interfaces generally occurs and leads to a great diversity of emergent interfacial properties which are not exhibited by bulk constituents. In this report, we review mechanisms and physical consequence of charge transfer across interfaces in oxide heterostructures. Both theoretical proposals and experimental measurements of various oxide heterostructures are discussed and compared. We also review the theoretical methods that are used to calculate charge transfer across oxide interfaces and discuss the success and challenges in theory. Finally, we present a summary and perspectives for future research.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

AREPO-RT : radiation hydrodynamics on a moving mesh

We introduce AREPO-RT , a novel radiation hydrodynamic (RHD) solver for the unstructured moving-mesh code AREPO . Our method solves the moment-based radiative transfer equations using the M1 closure relation. We achieve second-order convergence by using a slope-limited linear spatial extrapolation and a first-order time prediction step to obtain the values of the primitive variables on both sides of the cell interface. A Harten–Lax–van Leer flux function, suitably modified for moving meshes, is then used to solve the Riemann problem at the interface. The implementation is fully conservative and compatible with the individual time-stepping scheme of AREPO . It incorporates atomic hydrogen (H) and helium (He) thermochemistry, which is used to couple the ultraviolet radiation field to the gas. Additionally, infrared (IR) radiation is coupled to the gas under the assumption of local thermodynamic equilibrium between the gas and the dust. We successfully apply our code to a large number of test problems, including applications such as the expansion of HII regions, radiation pressure-driven outflows, and the levitation of optically thick layer of gas by trapped IR radiation. The new implementation is suitable for studying various important astrophysical phenomena, such as the effect of radiative feedback in driving galactic scale outflows, radiation-driven dusty winds in high-redshift quasars, or simulating the reionization history of the Universe in a self-consistent manner.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2017

Substrate preparation effects on defect density in molecular beam epitaxial growth of CdTe on CdTe (100) and (211)B

Recent studies have demonstrated that growth of CdTe on CdTe (100) and (211)B substrates via molecular beam epitaxy (MBE) results in planar defect densities 2 and 3 orders of magnitude higher than growth on InSb (100) substrates, respectively. To understand this shortcoming, MBE growth on CdTe substrates with a variety of substrate preparation methods is studied by scanning electron microscopy, secondary ion mass spectrometry, x-ray photoelectron spectroscopy, cross sectional transmission electron microscopy, and atom probe tomography (APT). Prior to growth, carbon is shown to remain on substrate surfaces even after atomic hydrogen cleaning. APT revealed that following the growth of films, trace amounts of carbon remained at the substrate/film interface. This residual carbon may lead to structural degradation, which was determined as the main cause of higher defect density.

14 SOLAR ENERGY↗
DOE OSTI2017

Photoelectric characteristics of silicon carbide–silicon structures grown by the atomic substitution method in a silicon crystal lattice

Data obtained in an experimental study of the photoelectric characteristics of silicon–silicon carbide structures grown by the atomic substitution method on silicon (100) and (111) substrates are presented. It is found that the maximum sunlight conversion efficiency of a silicon–silicon carbide (silicon carbide–silicon) heterojunction is 5.4%. The theory of dilatation dipole formation upon synthesis by the atomic substitution method is used to account for the mechanism of electrical barrier formation at the silicon–silicon carbide interface.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Quantum Electronic Matter in Two Dimensions

Most often, the electrical properties of a material are described as either "conducting" or "insulating". Copper, everyone knows, is a good conductor. It is the foundation of the electrical infrastructure of the nation. Glass, on the other hand, is an excellent insulator. But do these two words describe all the possibilities? The answer is emphatically no, and the basic subject of the research funded by this grant is aimed at fleshing out a more complete description of the electrical properties of materials. Many people are aware that there are also special materials called superconductors. A superconductor (e.g. aluminum when cooled to very low temperatures) is like a regular conductor except that it conducts electricity with no energy loss at all. Ordinary metals get hot when current flows through them; witness the toaster in your kitchen. In a superconductor something very special is going on: The electrons in the metal don't behave individually as they do in an ordinary conductor. Instead they act collectively. It is this collective aspect that makes superconductors so interesting to physicists. So now we have metals, insulators and superconductors. Is there anything else? We now know the answer is yes. In this research we examine special conducting materials, ones in which the mobile electrons are confined to move on a plane surface (as opposed to motion in all three directions). Examples of such "2D" materials include electrons confined to the interface between two otherwise insulating materials (as in the so-called "semiconductor heterostructures" used here) and the single atomic layer of carbon atoms now known as "graphene". Materials like these are not just museum curiosities; each of the billions of transistors in every smart-phone has a 2D electron system in it. In the work supported by this grant, the focus is on both collective conducting states in semiconductor heterostructures and on the conducting properties of graphene and its few-layer cousins. In particular, the exotic collective (and deeply quantum mechanical) electronic phases which develop when a large magnetic field is applied have been a major focus of effort. Significant results have been obtained from both ordinary electrical measurements and from more sophisticated thermoelectric studies of such systems. Related studies of few-layer graphenes have elucidated the transition from the two- to three-dimensional electrical properties of carbon-based conductors. Investigations like these expand our understanding of electronic materials general. While there are certainly immediate fundamental scientific pay-offs, it is also true that research of this kind ultimately leads to technological breakthroughs in the long term. By way of example, superconductivity was undoubtedly regarded as a useless novelty when it was discovered in 1911. Who could have known then that it would become crucial to the medical revolution brought about by magnetic resonance imaging decades later?

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Resistance to Helium Bubble Formation in Amorphous SiOC/Crystalline Fe Nanocomposite

The management of radiation defects and insoluble He atoms represent key challenges for structural materials in existing fission reactors and advanced reactor systems. To examine how crystalline/amorphous interface, together with the amorphous constituents affects radiation tolerance and He management, we studied helium bubble formation in helium ion implanted amorphous silicon oxycarbide (SiOC) and crystalline Fe composites by transmission electron microscopy (TEM). The SiOC/Fe composites were grown via magnetron sputtering with controlled length scale on a surface oxidized Si (100) substrate. These composites were subjected to 50 keV He+ implantation with ion doses chosen to produce a 5 at% peak He concentration. TEM characterization shows no sign of helium bubbles in SiOC layers nor an indication of secondary phase formation after irradiation. Compared to pure Fe films, helium bubble density in Fe layers of SiOC/Fe composite is less and it decreases as the amorphous/crystalline SiOC/Fe interface density increases. Our findings suggest that the crystalline/amorphous interface can help to mitigate helium defect generated during implantation, and therefore enhance the resistance to helium bubble formation.

36 MATERIALS SCIENCE↗
NASA NTRS1980

Improved refractory coatings

The adhesion, friction and wear properties of sputtered refractory coatings on substrates of materials that form stable nitrides are enhanced by placing each substrate directly below a titanium carbide target of a commercial radiofrequency diode apparatus in a vacuum chamber. Nitrogen is bled into the system through a nozzle resulting in a small partial pressure of about 0.5% to 2.5% during the first two minutes of deposition. The flow of nitrogen is then stopped, and the sputtering ambient is reduced to pure argon through a nozzle without interrupting the sputtering process. When nitrogen is deliberately introduced during the crucial interface formation, some of the titanium at the interface reacts to form titanium nitride while the metal of the substrate also forms the nitride. These two nitrides atomically mixed together in the interfacial region act to more strongly bond the growing titanium carbide coating as it forms on the substrate.

Brainard, W. A.↗
NASA NTRS1982

Refractory coatings and method of producing the same

The adhesion, friction, and wear properties of sputtered refractory coatings on substrates of materials that form stable nitrides is improved by placing each substrate directly below a titanium carbide target of a commercial radiofrequency diode apparatus in a vacuum chamber. Nitrogen is bled into the system through a nozzle resulting in a small partial pressure of about 0.5% to 2.5% during the first two minutes of deposition. The flow of nitrogen is then stopped, and the sputtering ambient is reduced to pure argon through a nozzle without interrupting the sputtering process. When nitrogen is deliberately introduced during the crucial interface formation, some of the titanium at the interface reacts to form titanium nitride while the metal of the substrate also forms the nitride. These two nitrides atomically mixed together in the interfacial region act to more strongly bond the growing titanium carbide coating as it forms on the substrate.

Brainard, W. A.↗
NASA NTRS1996

Computational Materials Research

Computational Materials aims to model and predict thermodynamic, mechanical, and transport properties of polymer matrix composites. This workshop, the second coordinated by NASA Langley, reports progress in measurements and modeling at a number of length scales: atomic, molecular, nano, and continuum. Assembled here are presentations on quantum calculations for force field development, molecular mechanics of interfaces, molecular weight effects on mechanical properties, molecular dynamics applied to poling of polymers for electrets, Monte Carlo simulation of aromatic thermoplastics, thermal pressure coefficients of liquids, ultrasonic elastic constants, group additivity predictions, bulk constitutive models, and viscoplasticity characterization.

Hinkley, Jeffrey A.↗
DOE OSTI2022

Assessing the Role of the Support in Acetic Acid Hydrodeoxygenation Selectivity on Pt/TiO2

To produce drop-in quality biofuels following the thermochemical conversion of biomass via catalytic fast pyrolysis (CFP), hydrodeoxygenation (HDO) reactions can be performed to remove excess oxygen and create a more stable bio-oil product. HDO reactions involve co-feeding the CFP vapor-phase product and H2 gas over bi-functional catalysts, such as noble-metal catalysts supported on reducible metal oxides (e.g., Pt/TiO2). Recent model-compound studies, focusing on important classes of species in the CFP vapor mixture, have sought to determine the role of the various Pt/TiO2 actives sites (i.e., Pt-metal, TiO2-support, Pt-TiO2-interfacial sites) in producing the observed desired deoxygenation and undesired decarboxylation/decarbonylation products. One important class of compounds in the CFP vapor-phase product is carboxylic acids (e.g., acetic acid). Prior experimental work on acetic acid HDO (AA-HDO) found that Pt/C and Pt/TiO2 catalysts favored the formation of undesired C-C and desired C-O bond-dissociation products; however, the fundamental surface chemistry driving this shift in selectivity has not been established. This presentation employs atomic-scale modeling to determine, through comparisons of adsorption and reaction energetics, how Pt-metal, Pt-TiO2-interface, and interfacial-vacancy sites catalyze the competing reaction pathways for AA-HDO. Our analysis indicates that hydroxyl vacancies at the Pt-TiO2 interface are critical for lowering barriers for C-O bond-cleavage steps, such that they become favorable/competitive with respect to C-C bond-dissociation steps.

BIOMASS FUELS,INORGANIC, ORGANIC, PHYSICAL, AND AN↗
DOE OSTI2019

Perovskite nickelates as bio-electronic interfaces

Functional interfaces between electronics and biological matter are essential to diverse fields including health sciences and bio-engineering. In this work, we report the discovery of spontaneous (no external energy input) hydrogen transfer from biological glucose reactions into SmNiO 3 , an archetypal perovskite quantum material. The enzymatic oxidation of glucose is monitored down to ~5 × 10 ⁻16 M concentration via hydrogen transfer to the nickelate lattice. The hydrogen atoms donate electrons to the Ni d orbital and induce electron localization through strong electron correlations. By enzyme specific modification, spontaneous transfer of hydrogen from the neurotransmitter dopamine can be monitored in physiological media. We then directly interface an acute mouse brain slice onto the nickelate devices and demonstrate measurement of neurotransmitter release upon electrical stimulation of the striatum region. These results open up avenues for use of emergent physics present in quantum materials in trace detection and conveyance of bio-matter, bio-chemical sciences, and brain-machine interfaces.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2015

Modelling of noble anaesthetic gases and high hydrostatic pressure effects in lipid bilayers

Our objective was to study molecular processes that might be responsible for inert gas narcosis and high-pressure nervous syndrome. The classical molecular dynamics trajectories (200 ns-long) of dioleoylphosphatidylcholine (DOPC) bilayers simulated by the Berger force field were evaluated for water and the atomic distribution of noble gases around DOPC molecules at a pressure range of 1 - 1000 bar and temperature of 310 Kelvin. Xenon and argon have been tested as model gases for general anesthetics, and neon has been investigated for distortions that are potentially responsible for neurological tremor at hyperbaric conditions. The analysis of stacked radial pair distribution functions of DOPC headgroup atoms revealed the explicit solvation potential of gas molecules, which correlates with their dimensions. The orientational dynamics of water molecules at the biomolecular interface should be considered as an influential factor; while excessive solvation effects appearing in the lumen of membrane-embedded ion channels could be a possible cause of inert gas narcosis. All the noble gases tested exhibit similar patterns of the order parameter for both DOPC acyl chains, which is opposite to the patterns found for the order parameter curve at high hydrostatic pressures in intact bilayers. This finding supports the ‘critical volume’ hypothesis of anesthesia pressure reversal. The irregular lipid headgroup-water boundary observed in DOPC bilayers saturated with neon in the pressure range of 1 - 100 bar could be associated with the possible manifestation of neurological tremor at the atomic scale. The non-immobilizer neon also demonstrated the highest momentum impact on the normal component of the DOPC diffusion coefficient representing monolayers undulations rate, which indicates enhanced diffusivity, rather than atom size, as the key factor.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2017

On the laser lift-off of lightly doped micrometer-thick n-GaN films from substrates via the absorption of IR radiation in sapphire

The intense absorption of CO{sub 2} laser radiation in sapphire is used to separate GaN films from GaN templates on sapphire. Scanning of the sapphire substrate by the laser leads to the thermal dissociation of GaN at the GaN/sapphire interface and to the detachment of GaN films from the sapphire. The threshold density of the laser energy at which n-GaN started to dissociate is 1.6 ± 0.5 J/cm{sup 2}. The mechanical-stress distribution and the surface morphology of GaN films and sapphire substrates before and after laser lift-off are studied by Raman spectroscopy, atomic-force microscopy, and scanning electron microscopy. A vertical Schottky diode with a forward current density of 100 A/cm{sup 2} at a voltage of 2 V and a maximum reverse voltage of 150 V is fabricated on the basis of a 9-μm-thick detached n-GaN film.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Surface-interface exploration of Mg deposited on Si(100) and oxidation effect on interfacial layer

Using scanning tunneling microscopy and spectroscopy, Auger electron spectroscopy, and low energy electron diffraction, we have studied the growth of Mg deposited on Si(100)-(2 × 1). Coverage from 0.05 monolayer (ML) to 3 ML was investigated at room temperature. The growth mode of the magnesium is a two steps process. At very low coverage, there is formation of an amorphous ultrathin silicide layer with a band gap of 0.74 eV, followed by a layer-by-layer growth of Mg on top of this silicide layer. Topographic images reveal that each metallic Mg layer is formed by 2D islands coalescence process on top of the silicide interfacial layer. During oxidation of the Mg monolayer, the interfacial silicide layer acts as diffusion barrier for the oxygen atoms with a decomposition of the silicide film to a magnesium oxide as function of O{sub 2} exposure.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Highly improved photo-induced bias stability of sandwiched triple layer structure in sol-gel processed fluorine-doped indium zinc oxide thin film transistor

In order to improve the reliability of TFT, an Al{sub 2}O{sub 3} insulating layer is inserted between active fluorine doped indium zinc oxide (IZO:F) thin films to form a sandwiched triple layer. All the thin films were fabricated via low-cost sol-gel process. Due to its large energy bandgap and high bonding energy with oxygen atoms, the Al{sub 2}O{sub 3} layer acts as a photo-induced positive charge blocking layer that effectively blocks the migration of both holes and V {sub o}{sup 2+} toward the interface between the gate insulator and the semiconductor. The inserted Al{sub 2}O{sub 3} triple layer exhibits a noticeably low turn on voltage shift of −0.7 V under NBIS as well as the good TFT performance with a mobility of 10.9 cm{sup 2}/V ⋅ s. We anticipate that this approach can be used to solve the stability issues such as NBIS, which is caused by inescapable oxygen vacancies.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Effect of surface free energies on the heterogeneous nucleation of water droplet: A molecular dynamics simulation approach

Heterogeneous nucleation of water droplet on surfaces with different solid-liquid interaction intensities is investigated by molecular dynamics simulation. The interaction potentials between surface atoms and vapor molecules are adjusted to obtain various surface free energies, and the nucleation process and wetting state of nuclei on surfaces are investigated. The results indicate that near-constant contact angles are already established for nano-scale nuclei on various surfaces, with the contact angle decreasing with solid-liquid interaction intensities linearly. Meanwhile, noticeable fluctuation of vapor-liquid interfaces can be observed for the nuclei that deposited on surfaces, which is caused by the asymmetric forces from vapor molecules. The formation and growth rate of nuclei are increasing with the solid-liquid interaction intensities. For low energy surface, the attraction of surface atoms to water molecules is comparably weak, and the pre-existing clusters can depart from the surface and enter into the bulk vapor phase. The distribution of clusters within the bulk vapor phase becomes competitive as compared with that absorbed on surface. For moderate energy surfaces, heterogeneous nucleation predominates and the formation of clusters within bulk vapor phase is suppressed. The effect of high energy particles that embedded in low energy surface is also discussed under the same simulation system. The nucleation preferably initiates on the high energy particles, and the clusters that formed on the heterogeneous particles are trapped around their original positions instead of migrating around as that observed on smooth surfaces. This feature makes it possible for the heterogeneous particles to act as fixed nucleation sites, and simulation results also suggest that the number of nuclei increases monotonously with the number of high energy particles. The growth of nuclei on high energy particles can be divided into three sub-stages, beginning with the formation of a wet-spot, increase of contact angle with near-constant contact line, and finally growth with constant contact angle. The growth rate of nuclei also increases with the size of high energy particles.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

On the role of long range interactions for the adsorption of sexithiophene on Ag(110) surface

The adsorption characteristics of the sexithiophene (6T) molecule on Ag(110) are studied using density functional theory with the inclusion of van der Waals (vdW) interactions. The stable adsorption configurations on 6T on Ag(110) as well as the nature of bonding the Ag substrate are evaluated. We also assess the performance of the vdW-DF method in describing the adsorption, energetics, heights, as well as the interface characteristics with the Ag(110) surface. We find two lowest adsorption energy configurations, at which the 6T molecule aligns with its molecular long axis parallel and perpendicular to the [001] direction, to be energetically close to each other, suggesting that they may coexist. Our findings indicate a significant increase in the 6T adsorption energies upon the inclusion of vdW interactions with the highest increase obtained using the opt-type functionals, in particular with the optB86b-vdW functional. The revPBE-vdW and rPW86-vdW2 functionals lead to less enhancement in adsorption energies that is attributed to the strong repulsive nature of these functionals, in agreement with earlier predictions. Upon adsorption of the 6T molecule, the changes in the atomic and electronic structures of the 6T molecule and Ag surface are found to be negligible; there is no charge transfer, and no interface state is observed. The work function is reduced upon adsorption with the largest change is ∼0.6 eV obtained using the optB88-vdW functional. The results are in good agreement with the available experimental observations of the adsorption configurations and the work function changes. Based on our results, we conclude that the nature of bonding for 6T on Ag(110) can be classified as strong physisorption.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Dislocation gliding and cross-hatch morphology formation in AIII-BV epitaxial heterostructures

An approach for understanding the origin of cross-hatch pattern (CHP) on the surface of lattice mismatched GaMnAs/InGaAs samples grown on GaAs (001) substrates is developed. It is argued that the motion of threading dislocations in the (111) slip planes during the relaxation of InGaAs buffer layer is more complicated process and its features are similar to the ones of dislocation half-loops gliding in plastically deformed crystals. The heterostructures were characterized by atomic force microscopy and electron beam induced current (EBIC). Detailed EBIC experiments revealed contrast features, which cannot be accounted for by the electrical activity of misfit dislocations at the buffer/substrate interface. We attribute these features to specific extended defects (EDs) generated by moving threading dislocations in the partially relaxed InGaAs layers. We believe that the core topology, surface reconstruction, and elastic strains from these EDs accommodated in slip planes play an important role in the CHP formation. The study of such electrically active EDs will allow further understanding of degradation and changes in characteristics of quantum devices based on strained heterostructures.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗