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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 1,621 records · Page 90
All sourcesNASA NTRSDOE OSTI
DOE OSTI2014

Flexible electron field emitters fabricated using conducting ultrananocrystalline diamond pyramidal microtips on polynorbornene films

High performance flexible field emitters made of aligned pyramidal shaped conducting ultrananocrystalline diamond (C-UNCD) microtips on polynorbornene substrates is demonstrated. Flexible C-UNCD pyramidal microtips show a low turn-on field of 1.80 V/μm with a field enhancement factor of 4580 and a high emission current density of 5.8 mA/cm{sup 2} (at an applied field of 4.20 V/μm) with life-time stability of 210 min. Such an enhancement in the field emission is due to the presence of sp{sup 2}-graphitic sheath with a nanowire-like diamond core. This high performance flexible C-UNCD field emitter is potentially useful for the fabrication of diverse, flexible electronic devices.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Plastic strain arrangement in copper single crystals in sliding

Deformation of tribologically loaded contact zone is one of the wear mechanisms in spite of the fact that no mass loss may occur during this process. Generation of optimal crystallographic orientations of the grains in a polycrystalline materials (texturing) may cause hardening and reducing the deformation wear. To reveal the orientation dependence of an individual gain and simplify the task we use copper single crystals with the orientations of the compression axis along [111] and [110]. The plastic deformation was investigated by means of optical, scanning electron microscopy and EBSD techniques. It was established that at least four different zones were generated in the course of sliding test, such as non-deformed base metal, plastic deformation layer sliding, crystalline lattice reorientation layer and subsurface grain structure layer. The maximum plastic strain penetration depth was observed on [110]-single crystals. The minimum stability of [111]-crystals with respect to rotation deformation mode as well as activation of shear in the sliding contact plane provide for rotation deformation localization below the worn surface. The high-rate accumulation of misorientations and less strain penetration depth was observed on [111]-crystals as compared to those of [110]-oriented ones.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Ordered domain lateral location, symmetry, and thermal stability in Ge:Si islands

Compositional atomic ordering is a crucial issue in the epitaxial growth of nanoparticles and thin films. Here, we report on a method based on x-ray diffuse scattering close to basis forbidden Bragg reflections to infer the lateral location, the symmetry, and the thermal stability of ordered domains in GeSi dome-shaped islands on Si(001) after growth and during annealing. We observe that atomic ordering does not disappear after annealing, demonstrating that it is a resilient metastable phenomenon.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Structure, defects, and strain in silicon-silicon oxide interfaces

The structure of the interfaces between silicon and silicon-oxide is responsible for proper functioning of MOSFET devices while defects in the interface can deteriorate this function and lead to their failure. In this paper we modeled this interface and characterized its defects and strain. MD simulations were used for reconstructing interfaces into a thermodynamically stable configuration. In all modeled interfaces, defects were found in the form of three-coordinated silicon atom, five coordinated silicon atom, threefold-coordinated oxygen atom, or displaced oxygen atom. Three-coordinated oxygen atom can be created if dangling bonds on silicon are close enough. The structure and stability of three-coordinated silicon atoms (P{sub b} defect) depend on the charge as well as on the electric field across the interface. The negatively charged P{sub b} defect is the most stable one, but the electric field resulting from the interface reduces that stability. Interfaces with large differences in periodic constants of silicon and silicon oxide can be stabilized by buckling of silicon layer. The mechanical stress resulted from the interface between silicon and silicon oxide is greater in the silicon oxide layer. Ab initio modeling of clusters representing silicon and silicon oxide shows about three time larger susceptibility to strain in silicon oxide than in silicon if exposed to the same deformation.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

The Fundamental Creep Behavior Model of Gr.91 Alloy by ICME Approach (Final Report)

The current project mainly focused on the fundamental creep cracking mechanism of the Grade 91 system during the operation conditions in the advanced technologies FE power plants and build the link among Composition-Processing Parameters-Phase Stability-Microstructure-Creep Resistance. A model based on computational thermodynamics and diffusion kinetics will be developed to provide guidance on how to improve the creep resistance of the alloy system. The PI mainly investigate the Gr.91 base alloy and weldment with the Integrated Computational Materials Engineering (ICME) approach. The long-term goal of the proposed program is to develop a model for creep and fatigue resistant alloys with different elemental systems, compositions, and processing parameters of weldment and heat-treatment. In addition, new creep and fatigue resistant alloys are to be designed based on the predictions from the model. The computational as well as experimental results include three sections: 1) The compositional optimization and secondary phases evaluation regarding the creep resistance in Grade 91 steel through the CALPHAD approach. In this section, the formation of the critical secondary phases, M23C6, MX and Z-phase were well predicted based on many conditions like the temperature as well as compositions. Meanwhile, the role of different alloying elements was also considered as they will directly affect the formation of the secondary phases mentioned above based on the compositional evolution of the alloying elements. 2) An investigation of Creep Resistance in Grade 91 Steel through Computational Thermodynamics. We systematically considered the evolution of the four critical temperatures, Ac3, Ac1, the threshold of M23C6 and Z-phase, on basis of the computational approach. Meanwhile, the equilibrium cooling as well as Scheil simulations were also considered to perform further predictions based on the different cooling rates. 3) Creep lifetime and microstructural evolution of the Grade 91 steel. In this part, mainly experimental approach was performed on the real creep test from the beginning of the commercial Gr.91 alloys. The alloys were normalized, tempered, welded (Gleeble) and PWHT and finally subjected to the creep lifetime analyses. Finally, all the samples after each process were further characterized based on the OM, XRD and SEM technique to draw final conclusions.

01 COAL, LIGNITE, AND PEAT↗
DOE OSTI2017

Thermal stability of hydrogenated small-diameter carbon nanotubes

The initial stage of hydrogen desorption from fully hydrogenated carbon nanotubes (3.0) and (2.2) is numerically studied by the molecular dynamics method. The temperature dependence of the desorption rate is directly determined at T = 1800–2500 K. The characteristic desorption times are determined at temperatures outside this range by extrapolation. It is shown that hydrogen desorption leads to the appearance of electronic states in the band gap.

36 MATERIALS SCIENCE↗
DOE OSTI2016

An efficient visible-light photocatalyst prepared by modifying AgBr particles with a small amount of activated carbon

Highlights: • An efficient visible-light photocatalyst was prepared by modifying AgBr particles. • A small amount of activated carbon was used to modify AgBr particles. • The modified AgBr exhibited improved visible-light photocatalytic performances. - Abstract: An efficient visible-light photocatalyst was successfully prepared by modifying AgBr particles with a small amount of activated carbon (AC) via a simple chemical precipitation approach. The AC/AgBr composite was characterized by X-ray diffraction, X-ray photoelectron spectroscopy, scanning electron microscopy, UV–vis diffuse reflection spectroscopy, photoluminescence spectroscopy, electrochemical impedance spectroscopy. The photocatalytic performances of the AC/AgBr composite were investigated by evaluating photodegradation of methyl orange (MO) and phenol under visible light irradiation, and the effects of the AC content in the composite, concentrations of AC/AgBr composite and MO, carrier scavengers on MO photodegradation rate were systematically investigated. The results indicated that the modification of AC can hardly change the crystalline and crystal size of AgBr particles, while significantly improve their specific surface areas, visible-light absorption and separation efficiency of photogenerated electron–hole pairs. Compared with pure AgBr, the AC/AgBr composite exhibited drastically enhanced visible-light photocatalytic activity and stability. The photogenerated electrons and holes, hydroxyl radicals are responsible to the photodegradation of organic pollutants, and the photogenerated holes are the main active species. On the basis of the results and the properties of AC and AgBr, the visible-light photocatalytic mechanism of the AC/AgBr composite was discussed.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Fabrication of carbon nanotube emitters on the graphite rod and their high field emission performance

Carbon nanotube (CNT) emitters with small emission area were fabricated on graphite rods using CNT films. By introducing the edge polishing process, the field emission performance of the CNT emitter was much improved, which showed a very high emission current of 6.34 mA (1.6 A/cm{sup 2}) under an applied electric field of 5.3 V/μm. It also indicates good long-term emission stability, which reveals no degradation in the emission current for 20 h. The emission patterns demonstrate uniform and well-focused electron beam spots. The enhanced field emission performance is mainly attributed to the suppressed edge emission after the edge polishing process.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2012

Ferromagnetism in Hubbard model in many-electron operator representation

The Hubbard model for a metal with strong correlations is considered in the representation of many-electron X-operators. General self-consistent expressions are obtained for the one-particle Green function taking into account fluctuation corrections. The stability regions of the saturated and unsaturated ferromagnetism in the ground state on the n-U plane (n is the electron concentration and U is the Coulomb interaction parameter) are determined for various bare densities of states (semi-elliptic band and the square, cubic, and hypercubic lattices).

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Dielectric behavior of a-Sn-Se-Pb-Ge chalcogenide glass

The bulk material Sn{sub 8}Se{sub 74}Pb{sub 18-x}Ge{sub x}(7≤x≤11) has been prepared by melt quenching technique. The viterous and glassy nature have been confirmed by X-Ray Diffraction (XRD) and Differential Scanning Calorimetery (DSC) techniques respectively. The material exhibits the good thermal stability and high value of glass transition temperature. The dielectric behavior has been studied in frequency range 50Hz-1MHz, using pallet method. The universal dielectric behaviour of amorphous semiconductors has been observed for the glass system. The compositional dependence of dielectric behavior has also been observed.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Structures and stability of metal-doped Ge n M (n = 9, 10) clusters

The lowest-energy structures of neutral and cationic Ge n M (n = 9, 10; M = Si, Li, Mg, Al, Fe, Mn, Pb, Au, Ag, Yb, Pm and Dy) clusters were studied by genetic algorithm (GA) and first-principles calculations. The calculation results show that doping of the metal atoms and Si into Ge 9 and Ge 10 clusters is energetically favorable. Most of the metal-doped Ge cluster structures can be viewed as adding or substituting metal atom on the surface of the corresponding ground-state Ge n clusters. However, the neutral and cationic FeGe 9,10 ,MnGe 9,10 and Ge 10 Al are cage-like with the metal atom encapsulated inside. Such cage-like transition metal doped Ge n clusters are shown to have higher adsorption energy and thermal stability. Our calculation results suggest that Ge 9,10 Fe and Ge 9 Si would be used as building blocks in cluster-assembled nanomaterials because of their high stabilities.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2026

Substrate-Directed Dimensional and Phase Control of Peptide Assemblies on Two-Dimensional van der Waals Materials

Understanding and controlling biomolecular self-assembly on van der Waals (vdW) materials has the potential to advance hybrid bioelectronic devices by enabling precise tuning of the interface and modulation of the resulting electronic properties of the biomolecule-vdW heterostructure. However, how surface properties of vdW materials direct biomolecule assembly remains poorly understood. To fill this knowledge gap, we investigated the assembly of a peptide known to assemble into two-dimensional (2D) crystalline films on MoS 2 on three representative vdW surfaces: WS 2 , MoS 2 , and highly oriented pyrolytic graphite (HOPG). Using in situ atomic force microscopy (AFM), we find that assembly is substrate-dependent, resulting in multilayers on WS 2 , monolayers on MoS 2 , and multiple coexisting phases on HOPG. WS 2 exhibits a higher negative charge, strong long-range electrostatic interactions, and extensive hydration layering that may promote multilayer stacking. In contrast, MoS 2 has stronger short-range interactions with the peptides but much weaker long-range interactions and hydration structure, which may favor monolayer formation. Molecular dynamics simulations predict a corresponding switch from monolayer to multilayer aggregates of the adsorbed monomers, reflected in their relative mobilities. On hydrophobic HOPG, the peptides bind most strongly and remain as monomers with high surface mobility. The peptide dimers comprising the basic unit of the crystals are more compact on HOPG, which has a smaller lattice constant than WS 2 or MoS 2 , suggesting strain contributes to stabilizing multiple phases. Our results provide mechanistic insights into how surface charge and hydration structure, and the lattice structure of the substrates governs peptide assembly on vdW materials, offering a framework to rationally control the 2D peptide-vdW heterostructures.

Molecular dynamics simulations↗
DOE OSTI2016

Nickel/silicon core/shell nanosheet arrays as electrode materials for lithium ion batteries

Highlights: • Ni nanosheet arrays is the core and Si layer is the shell. • Ni nanosheet arrays act as a three-dimensional current collector to support Si. • Ni nanosheet arrays can improve the conductivity and stability of the electrode. • Ni/Si nanosheet arrays exhibit excellent cyclic and rate performance. - Abstract: Ni/Si core/shell nanosheet arrays are proposed to enhance the electrochemical lithium-storage properties of silicon. The arrays are characterized by means of X-ray diffraction (XRD), scanning electron microscopy (SEM) and transmission electron microscopy (TEM). The arrays are micro-sized in height, which are constructed by interconnected Ni nanosheet as the core and Si coating layer as the shell. The electrochemical properties as anode materials of lithium ion batteries are investigated by cyclic voltammetry (CV) and galvanostatic charge-discharge tests. The arrays can achieve high reversible capacity, good cycle stability and high rate capability. It is believed that the enhanced electrochemical performance is attributed to the electrode structure, because the interconnected Ni nanosheet can act as a three-dimensional current collector, and it has the ability of improving the electrode conductivity, enlarging the electrochemical reaction interface, and suppressing the electrode pulverization.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Making sense of the conflicting magic numbers in WSi{sub n} clusters

First principles studies on the geometric structure, stability, and electronic structure of WSi{sub n} clusters, n = 6-16, have been carried out to show that the observed differing “magic sizes” for WSi{sub n} clusters are associated with the nature of the growth processes. The WSi{sub 12} cluster, observed as a magic species in experiments reacting transition metal ions with silane, is not stable due to a filled shell of 18 electrons, as previously proposed, but due to its atomic structure that arrests further growth because of an endohedral transition metal site. In fact, it is found that all of these clusters, n = 6-16, have filled 5d shells except for WSi{sub 12}, which has a 5d{sup 8} configuration that is caused by crystal field splitting. The stability of WSi{sub 15}{sup +}, observed as highly stable in clusters generated by vaporizing silicon and metal carbonyls, is shown to be associated with a combination of geometric and electronic features. The findings are compared with previous results on CrSi{sub n} clusters.

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

Hydrothermal synthesis of mesoporous metal oxide arrays with enhanced properties for electrochemical energy storage

Highlights: • NiO mesoporous nanowall arrays are prepared via hydrothermal method. • Mesoporous nanowall arrays are favorable for fast ion/electron transfer. • NiO mesoporous nanowall arrays show good supercapacitor performance. - Abstract: Mesoporous nanowall NiO arrays are prepared by a facile hydrothermal synthesis method with a following annealing process. The NiO nanowall shows continuous mesopores ranging from 5 to 10 nm and grows vertically on the substrate forming a porous net-like structure with macropores of 20–300 nm. A plausible mechanism is proposed for the growth of mesoporous nanowall NiO arrays. As cathode material of pseudocapacitors, the as-prepared mesoporous nanowall NiO arrays show good pseudocapacitive performances with a high capacitance of 600 F g{sup −1} at 2 A g{sup −1} and impressive high-rate capability with a specific capacitance of 338 F g{sup −1} at 40 A g{sup −1}. In addition, the mesoporous nanowall NiO arrays possess good cycling stability. After 6000 cycles at 2 A g{sup −1}, a high capacitance of 660 F g{sup −1} is attained, and no obvious degradation is observed. The good electrochemical performance is attributed to its highly porous morphology, which provides large reaction surface and short ion diffusion paths, leading to enhanced electrochemical properties.

36 MATERIALS SCIENCE↗
DOE OSTI2011

High performance bulk metallic glass/carbon nanotube composite cathodes for electron field emission

We report the preparation of new nanocomposites based on a combination of bulk metallic glass and carbon nanotubes for electron field emission applications. The use of bulk metallic glass as the matrix ensures high electrical and thermal conductivity, high thermal stability, and ease of processing, whilst the well dispersed carbon nanotubes act as highly efficient electron emitters. These advantages, alongside excellent electron emission properties, make these composites one of the best reported options for electron emission applications to date.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Perpendicular magnetic tunnel junctions with double barrier and single or synthetic antiferromagnetic storage layer

The magnetic properties of double tunnel junctions with perpendicular anisotropy were investigated. Two synthetic antiferromagnetic references are used, while the middle storage magnetic layer can be either a single ferromagnetic or a synthetic antiferromagnetic FeCoB-based layer, with a critical thickness as large as 3.0 nm. Among the different achievable magnetic configurations in zero field, those with either antiparallel references, and single ferromagnetic storage layer, or parallel references, and synthetic antiferromagnetic storage layer, are of particular interest since they allow increasing the efficiency of spin transfer torque writing and the thermal stability of the stored information as compared to single tunnel junctions. The latter configuration can be preferred when stray fields would favour a parallel orientation of the reference layers. In this case, the synthetic antiferromagnetic storage layer is also less sensitive to residual stray fields.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Perpendicular spin transfer torque magnetic random access memories with high spin torque efficiency and thermal stability for embedded applications (invited)

Magnetic random access memories based on the spin transfer torque phenomenon (STT-MRAMs) have become one of the leading candidates for next generation memory applications. Among the many attractive features of this technology are its potential for high speed and endurance, read signal margin, low power consumption, scalability, and non-volatility. In this paper, we discuss our recent results on perpendicular STT-MRAM stack designs that show STT efficiency higher than 5 k{sub B}T/μA, energy barriers higher than 100 k{sub B}T at room temperature for sub-40 nm diameter devices, and tunnel magnetoresistance higher than 150%. We use both single device data and results from 8 Mb array to demonstrate data retention sufficient for automotive applications. Moreover, we also demonstrate for the first time thermal stability up to 400 °C exceeding the requirement of Si CMOS back-end processing, thus opening the realm of non-volatile embedded memory to STT-MRAM technology.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗