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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 1,423 records · Page 79
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

Growth, intermixing, and surface phase formation for zinc tin oxide nanolaminates produced by atomic layer deposition

A broad and expanding range of materials can be produced by atomic layer deposition at relatively low temperatures, including both oxides and metals. For many applications of interest, however, it is desirable to grow more tailored and complex materials such as semiconductors with a certain doping, mixed oxides, and metallic alloys. How well such mixed materials can be accomplished with atomic layer deposition requires knowledge of the conditions under which the resulting films will be mixed, solid solutions, or laminated. The growth and lamination of zinc oxide and tin oxide is studied here by means of the extremely surface sensitive technique of low energy ion scattering, combined with bulk composition and thickness determination, and x-ray diffraction. At the low temperatures used for deposition (150 °C), there is little evidence for atomic scale mixing even with the smallest possible bilayer period, and instead a morphology with small ZnO inclusions in a SnO{sub x} matrix is deduced. Postannealing of such laminates above 400 °C however produces a stable surface phase with a 30% increased density. From the surface stoichiometry, this is likely the inverted spinel of zinc stannate, Zn{sub 2}SnO{sub 4}. Annealing to 800 °C results in films containing crystalline Zn{sub 2}SnO{sub 4}, or multilayered films of crystalline ZnO, Zn{sub 2}SnO{sub 4}, and SnO{sub 2} phases, depending on the bilayer period.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Cations controlled growth of β-MnO 2 crystals with tunable facets for electrochemical energy storage

Engineering crystal facets to enhance their functionalities often require complex processing routes to suppress the growth of surfaces with the lowest thermodynamic energies. Herein, we report a unique method to control the morphologies of β-MnO 2 crystals with different occupancy of {100}/{111} facets through the effect of K + cations. Combining aberration-corrected scanning transmission electron microscopy (STEM), ultramicrotomy, and dynamic functional theory (DFT) simulation, we clarified that the β-MnO 2 crystals were formed through a direct solid-state phase transition process. Increasing the concentration of K + cations in the precursor gradually changed the morphology of β-MnO 2 from bipyramid prism ({100}+{111} facets) to an octahedron structure ({111} facets). The K + cations controlled the morphology of β-MnO 2 by affecting the formation of α-K 0.5 Mn 4 O 8 intermediate phase and the subsequent phase transition. Utilizing the β-MnO 2 crystals as the cathode for Li-ion batteries showed that highly exposed {111} facets offered β-MnO 2 crystal better rate performance, with ~70% capacity retention when the charge-discharge rate increased from 20 mA/g to 200 mA/g. Furthermore, our work revealed a new mechanism to tune the morphology of this earth-abundant metal oxide crystal, which could be used to adjust its electrochemical performance for different applications, such as supercapacitors and catalysts for metal-air batteries and fuel cells.

25 ENERGY STORAGE↗
DOE OSTI2018

Fatigue and Fracture Behavior of Induction-Hardened and Superimposed Mechanically Post-treated Steel Surface Layers

This paper focuses on the effect of induction hardening and superimposed stroke peening, as mechanical post-treatment, on the fatigue and fracture behavior of gas engine 50CrMo4 steel crankshafts. Comprehensive analysis in regard to local microstructure, hardness and residual stress profile in depth is performed to examine the local characteristics of the investigated crankshafts and the representative notched round specimens. An evaluation of the equivalent von Mises residual stress condition in depth demonstrates an increase by over 70% of the average compressive residual stress state due to the superimposed stroke peening compared to the induction-hardened condition. Rotating bending fatigue tests reveal that the additional stroke-peening process elevates the high-cycle fatigue strength of the induction-hardened surface layer by 20%, which validates the beneficial effect of the enhanced compressive residual stress state. An extensive fracture surface analysis presents the position of crack initiation for each investigated manufacturing condition indicating that the failure origin preferably starts at the surface for higher load levels. On the contrary, the crack initiation shifts beneath the hardened layer in case of lower load levels leading to subsurface failure origin.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Chemistry and Interfacial Structure Promoting Quasi-van der Waals Epitaxial Growth of WS 2 Nanosheets on Sapphire for Prospective Application in Field-Effect Transistors

How do chemical and structural modifications to the supporting crystal surface affect the subsequent van der Waals (vdW) or quasi(Q)-vdW epitaxial growth of 2D nanocrystals? Developing an atomic-scale picture of such an interfacial system is crucial for understanding its impact on the physical and chemical properties of the supported 2D materials. The elucidation of the interfacial structure and chemistry needed to promote the Q-vdW epitaxial growth of 2D tungsten disulfide (WS 2 ) nanocrystals contributes to the growth mechanism understanding, thus pushing forward the integration of such atomically thin semiconductors toward real field-effect transistor applications. In addition to an atomic-force microscopy top view, we showcase a combination of X-ray techniques for a top-to-bottom investigation of the complexities of the buried interface structures. Furthermore, this approach uses X-ray photoelectron spectroscopy, X-ray standing wave excited X-ray fluorescence, and crystal truncation rod scattering to produce a highly resolved chemical-state-specific 3D atomic map for the extended interface structure of WS 2 /α-Al 2 O 3 (001). Employing these detailed analysis methods, along with density functional theory to further refine the picoscale structure, we demonstrate how two different types of interface engineering during the pregrowth stage lead to significant differences in the chemical and structural modifications to the terminal surface of c-face sapphire, which in turn leads to substantial differences in the submonolayer growth of supported WS 2 2D nanocrystals in terms of lateral domain sizes, epitaxial registry, vdW gaps, and stability.

36 MATERIALS SCIENCE↗
DOE OSTI2013

Towards engineered branch placement: Unreal™ match between vapour-liquid-solid glancing angle deposition nanowire growth and simulation

The vapour-liquid-solid glancing angle deposition (VLS-GLAD) process is capable of producing complex nanotree structures with control over azimuthal branch orientation and height. We have developed a thin film growth simulation including ballistic deposition, simplified surface diffusion, and droplet-mediated cubic crystal growth for the VLS-GLAD process using the Unreal{sup TM} Development Kit. The use of a commercial game engine has provided an interactive environment while allowing a custom physics implementation. Our simulation's output is verified against experimental data, including a volumetric film reconstruction produced using focused ion beam and scanning-electron microscopy (SEM), crystallographic texture, and morphological characteristics such as branch orientation. We achieve excellent morphological and texture agreement with experimental data, as well as qualitative agreement with SEM imagery. The simplified physics in our model reproduces the experimental films, indicating that the dominant role flux geometry plays in the VLS-GLAD competitive growth process responsible for azimuthally oriented branches and biaxial crystal texture evolution. The simulation's successful reproduction of experimental data indicates that it should have predictive power in designing novel VLS-GLAD structures.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2017

Topological Hopf and Chain Link Semimetal States and Their Application to Co 2 Mn G a

Topological semimetals can be classified by the connectivity and dimensionality of the band crossings in momentum space. The band crossings of a Dirac, Weyl, or an unconventional fermion semimetal are zero-dimensional (0D) points, whereas the band crossings of a nodal-line semimetal are one-dimensional (1D) closed loops. Here we propose that the presence of perpendicular crystalline mirror planes can protect three-dimensional (3D) band crossings characterized by nontrivial links such as a Hopf link or a coupled chain, giving rise to a variety of new types of topological semimetals. We show that the nontrivial winding number protects topological surface states distinct from those in previously known topological semimetals with a vanishing spin-orbit interaction. We also show that these nontrivial links can be engineered by tuning the mirror eigenvalues associated with the perpendicular mirror planes. Using first-principles band structure calculations, we predict the ferromagnetic full Heusler compound Co 2 MnGa as a candidate. Here, both Hopf link and chainlike bulk band crossings and unconventional topological surface states are identified.

36 MATERIALS SCIENCE↗
DOE OSTI2012

Anti-Wear Performance and Mechanism of an Oil-Miscible Ionic Liquid as a Lubricant Additive

An ionic liquid (IL) trihexyltetradecylphosphonium bis(2-ethylhexyl) phosphate has been investigated as a potential anti-wear lubricant additive. Unlike most other ILs that have very low solubility in non-polar fluids, this IL is fully miscible with various hydrocarbon oils. In addition, it is thermally stable up to 347 oC, showed no corrosive attack to cast iron in ambient environment, and has excellent wettability on solid surfaces (e.g., contact angle on cast iron <8o). Most importantly, this phosphonium-based IL has demonstrated effective anti-scuffing and anti-wear characteristics when blended with lubricating oils. For example, a 5 wt.% addition into a synthetic base oil eliminated the scuffing failure experienced by the neat oil and, as a result, reduced the friction coefficient by 60% and the wear rate by three orders of magnitude. A synergistic effect on wear protection was observed with the current anti-wear additive when added into a fully-formulated engine oil. Nanostructure examination and composition analysis revealed a tribo-boundary film and subsurface plastic deformation zone for the metallic surface lubricated by the IL-containing lubricants. This protective boundary film is believed to be responsible for the IL s anti-scuffing and anti-wear functionality.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Localized conductive patterning via focused electron beam reduction of graphene oxide

We report on a method for “direct-write” conductive patterning via reduction of graphene oxide (GO) sheets using focused electron beam induced deposition (FEBID) of carbon. FEBID treatment of the intrinsically dielectric graphene oxide between two metal terminals opens up the conduction channel, thus enabling a unique capability for nanoscale conductive domain patterning in GO. An increase in FEBID electron dose results in a significant increase of the domain electrical conductivity with improving linearity of drain-source current vs. voltage dependence, indicative of a change of graphene oxide electronic properties from insulating to semiconducting. Density functional theory calculations suggest a possible mechanism underlying this experimentally observed phenomenon, as localized reduction of graphene oxide layers via interactions with highly reactive intermediates of electron-beam-assisted dissociation of surface-adsorbed hydrocarbon molecules. These findings establish an unusual route for using FEBID as nanoscale lithography and patterning technique for engineering carbon-based nanomaterials and devices with locally tailored electronic properties.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Atomization and dense-fluid breakup regimes in liquid rocket engines

Until recently, modern theory has lacked a fundamentally based model to predict the operating pressures where classical sprays transition to dense-fluid mixing with diminished surface tension. In this paper, such a model is presented to quantify this transition for liquid-oxygen–hydrogen and n-decane–gaseous-oxygen injection processes. The analysis reveals that respective molecular interfaces break down not necessarily because of vanishing surface tension forces but instead because of the combination of broadened interfaces and a reduction in mean free molecular path. When this occurs, the interfacial structure itself enters the continuum regime, where transport processes rather than intermolecular forces dominate. Using this model, regime diagrams for the respective systems are constructed that show the range of operating pressures and temperatures where this transition occurs. The analysis also reveals the conditions where classical spray dynamics persists even at high supercritical pressures. As a result, it demonstrates that, depending on the composition and temperature of the injected fluids, the injection process can exhibit either classical spray atomization, dense-fluid diffusion-dominated mixing, or supercritical mixing phenomena at chamber pressures encountered in state-of-the-art liquid rocket engines.

33 ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2026

Feature Engineering and Ensemble Methods for Imbalanced ICS Intrusion Detection: Pipeline Audit and Constrained Evaluation

Industries are becoming increasingly connected and are more vulnerable to cyberattacks due to the widened attack surface. Industrial Control Systems (ICS) are among the most critical sectors that malicious actors can target, as such attacks can cause significant operational disruption and physical damage. It is imperative to detect such attacks as early as possible. This paper evaluates constraint-conditioned optimistic performance estimates for traditional ML models in ICS intrusion detection (i.e., estimates obtained under contiguous, non-shuffled temporal evaluation without test-set alteration, but with pre-split feature engineering that may introduce temporal leakage, due to dataset constraints). Our findings are threefold. First, we quantify how iterative feature engineering affects tree-based ensemble performance and examine how pipeline decisions (split strategy, sampling scope, and cleaning policy) can inflate or reduce reported IDS results under constraint-bound evaluation. Second, we compare intrinsic class-imbalance handling across ensemble models. Third, under our current pipeline constraints (including pre-split feature engineering), CatBoost achieves the best performance on Water Storage Tank (accuracy: 0.9831, class-1 F1: 0.9682), while Light- GBM achieves the best performance on Gas Pipeline (accuracy: 0.9618, class-1 F1: 0.9086).

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2019

Observing the colloidal stability of iron oxide nanoparticles in situ

Colloidal processes such as nucleation, growth, ripening, and dissolution are fundamental to the synthesis and application of engineered nanoparticles, as well as numerous natural systems. In nanocolloids consisting of a dispersion of nanoparticles in solution, colloidal stability is in?uenced by factors including the particle surface facet and capping layer, and local temperature, chemistry, and acidity. In this paper, we investigate colloidal stability through the real-time manipulation of nanoparticles using in situ liquid cell Scanning Transmission Electron Microscopy (STEM). In a distribution of uniform iron oxide nanoparticles, we use the electron beam to precisely control the local chemistry of the solution and observe the critical role that surface chemistry plays in nanoparticle stability. By functionalizing the nanoparticle surfaces with charged amino acids and peptides, stability can be tuned to promote dissolution, growth, or agglomeration, either permanently or reversibly. STEM imaging is used to quantify kinetics of individual nanoparticles subject to local variations in chemistry. These measurements of dissolution and growth rates of iron oxide nanoparticles provide insights into nanoparticle stability relevant to synthesis and functionalization for biomedical applications.

Hufschmid, Ryan D.↗
DOE OSTI2015

Effects of roughness on density-weighted particle statistics in turbulent channel flows

The distribution of inertial particles in turbulent flows is strongly influenced by the characteristics of the coherent turbulent structures which develop in the carrier flow field. In wall-bounded flows, these turbulent structures, which control the turbulent regeneration cycles, are strongly affected by the roughness of the wall, nevertheless its effects on the particle transport in two-phase turbulent flows has been still poorly investigated. The issue is discussed here by addressing DNS combined with LPT to obtain statistics of velocity and preferential accumulation of a dilute dispersion of heavy particles in a turbulent channel flow, bounded by irregular two-dimensional rough surfaces, in the one-way coupling regime.

42 ENGINEERING↗
DOE OSTI2021

High Mg activation in implanted GaN by high temperature and ultrahigh pressure annealing

Not provided.We demonstrate high p-type conductivity and hole concentrations >10 18 cm -3 in Mg-implanted GaN. The implantation was performed at room temperature and by post-implantation annealing at 1 GPa of N 2 and in a temperature range of 1200–1400 °C. The high pressure thermodynamically stabilized the GaN surface without the need of a capping layer. We introduce a “diffusion budget,” related to the diffusion length, as a convenient engineering parameter for comparing samples annealed at different temperatures and for different times. Although damage recovery, as measured by XRD, was achieved at relatively low diffusion budgets, these samples did not show p-type conductivity. Further analyses showed heavy compensation by the implantation-induced defects. Higher diffusion budgets resulted in a low Mg ionization energy (~115 meV) and almost complete Mg activation. For even higher diffusion budgets, we observed significant loss of Mg to the surface and a commensurate reduction in the hole conductivity. High compensation at low diffusion budgets and loss of Mg at high diffusion budgets present a unique challenge for shallow implants. A direct control of the formation of compensating defects arising from the implantation damage may be necessary to achieve both hole conductivity and low Mg diffusion.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Melt Pool characteristics on surface roughness and printability of 316L stainless steel in laser powder bed fusion

Purpose Surface quality and porosity significantly influence the structural and functional properties of the final product. This study aims to establish and explain the underlying relationships among processing parameters, top surface roughness and porosity level in additively manufactured 316L stainless steel. Design/methodology/approach A systematic variation of printing process parameters was conducted to print cubic samples based on laser power, speed and their combinations of energy density. Melt pool morphologies and dimensions, surface roughness quantified by arithmetic mean height (Sa) and porosity levels were characterized via optical confocal microscopy. Findings The study reveals that the laser power required to achieve optimal top surface quality increases with the volumetric energy density (VED) levels. A smooth top surface (Sa < 15 µm) or a rough surface with humps at high VEDs (VED > 133.3 J/mm 3 ) can serve as indicators for fully dense bulk samples, while rough top surfaces resulting from melt pool discontinuity correlate with high porosity levels. Under insufficient VED, melt pool discontinuity dominates the top surface. At high VEDs, surface quality improves with increased power as mitigation of melt pool discontinuity, followed by the deterioration with hump formation. Originality/value This study reveals and summarizes the formation mechanism of dominant features on top surface features and offers a potential method to predict the porosity by observing the top surface features with consideration of processing conditions.

Engineering↗
DOE OSTI2018

Anti-Galling Effects of α-Zirconium Phosphate Nanoparticles as Grease Additives

Grease plays important roles in reducing frictional loss and providing protection of rubbing surfaces. In this research, we investigated the effects of α -zirconium phosphate nanoparticles as additives in grease on the galling behavior of a pair of steels (4130 against P530). The results showed that the addition of 0.5 wt% of nanoparticles in petroleum jelly could reduce the friction for 10% and the area being galled for 80%. In terms of particle sizes, the 1 μ m sized particles have profound influence in galling reduction. This is due to the increased contribution of van der Waals forces in the stacked layers of those particles. Under shear, those particles are exfoliated, resulting in low friction and more surface coverage to protect surfaces from galling.

Engineering↗
DOE OSTI2016

Substrate impact on the low-temperature growth of GaN thin films by plasma-assisted atomic layer deposition

Gallium nitride (GaN) thin films were grown on Si (100), Si (111), and c-plane sapphire substrates at 200 °C via hollow-cathode plasma-assisted atomic layer deposition (HCPA-ALD) using GaEt{sub 3} and N{sub 2}/H{sub 2} plasma as group-III and V precursors, respectively. The main aim of the study was to investigate the impact of substrate on the material properties of low-temperature ALD-grown GaN layers. Structural, chemical, and optical characterizations were carried out in order to evaluate and compare film quality of GaN on different substrates. X-ray reflectivity measurements showed film density values of 5.70, 5.74, and 5.54 g/cm{sup 3} for GaN grown on Si (100), Si (111), and sapphire, respectively. Grazing incidence x-ray diffraction measurements exhibited hexagonal wurtzite structure in all HCPA-ALD grown GaN samples. However, dominant diffraction peak for GaN films grown on Si and sapphire substrates were detected differently as (002) and (103), respectively. X-ray diffraction gonio scans measured from GaN grown on c-plane sapphire primarily showed (002) orientation. All samples exhibited similar refractive index values (∼2.17 at 632 nm) with 2–3 at. % of oxygen impurity existing within the bulk of the films. The grain size was calculated as ∼9–10 nm for GaN grown on Si (100) and Si (111) samples while it was ∼5 nm for GaN/sapphire sample. Root-mean-square surface roughness values found as 0.68, 0.76, and 1.83 nm for GaN deposited on Si (100), Si (111), and sapphire, respectively. Another significant difference observed between the samples was the film growth per cycle: GaN/sapphire sample showed a considerable higher thickness value when compared with GaN/Si samples, which might be attributed to a possibly more-efficient nitridation and faster nucleation of sapphire surface.

36 MATERIALS SCIENCE↗
DOE OSTI2012

Fundamental Physical Mechanisms of Mitigation Approaches to Laser-Induced Damage on Ultraviolet Optics (FY08 LDRD Final Report)

The objective was to explore and further develop the concept that laser–induced damage on surfaces of an optic can be mitigated to extend its lifetime in high-fluence laser systems. The project scope explored mitigation processes utilizing laser, micro-machining, and chemical techniques including laser-induced damage testing of the mitigated site, and characterization of the size and shapes of the mitigation site with respect to downstream intensification of the high energy laser beam. Advanced materials processing and characterization tools, and computational tools were developed to investigate physical properties of the mitigated regions. The material focus of the mitigation effort was fused silica and potassium di-hydrogen phosphate (KDP) crystal optics. and to develop a fundamental understanding of the physical mechanisms of the mitigation processes is sought in order to extend their applicability to larger and deeper damage sites and to larger laser fluences. When successful, these mitigation processes will significantly extend the useful lifetime of the optic and drastically reduce the associated operating costs. For silica optics, mitigation processes utilizing mid-infrared (4.6 μm) and far infrared (10.6 μm) laser radiation from carbon dioxide lasers was used to ablate, evaporate, melt and anneal the damaged silica surface. By varying the laser parameters (power, pulse rate, spot size, etc.) these investigations evaluated the almost 100x difference in the optical absorption depth between these wavelengths in the efficacy in arresting damage growth, and controlling the end-state of the material in terms of shape morphology, residual stress and process by-products (vapor and re-condensed material). For crystal optics, micro-diamond tool machining and micro re-crystallization of KDP were investigated. A precision three-axis micro machine tool was developed, tested and shown capable of treating damage sites to 1 mm in size that were robust against re-initiation of damage and exhibited acceptable downstream intensification. Micro re-crystallization of KDP was accomplished through Gibbs-Thompson condensation at the tip of an Atomic Force Microscope stylus. By controlling the humidity at the tip and raster scanning of the stylus over damaged crystal surfaces, filling of scratched surfaces with re-crystallized material was demonstrated.

42 ENGINEERING↗
DOE OSTI2016

Understanding the creation of & reducing surface microroughness during polishing & post-processing of glass optics

In the follow study, we have developed a detailed understanding of the chemical and mechanical microscopic interactions that occur during polishing affecting the resulting surface microroughness of the workpiece. Through targeted experiments and modeling, the quantitative relationships of many important polishing parameters & characteristics affecting surface microroughness have been determined. These behaviors and phenomena have been described by a number of models including: (a) the Ensemble Hertzian Multi Gap (EHMG) model used to predict the removal rate and roughness at atomic force microscope (AFM) scale lengths as a function of various polishing parameters, (b) the Island Distribution Gap (IDG) model used to predict the roughness at larger scale lengths, (c) the Deraguin-Verwey-Landau-Overbeek (DLVO) 3-body electrostatic colloidal model used to predict the interaction of slurry particles at the interface and roughness behavior as a function of pH, and (d) a diffusion/chemical reaction rate model of the incorporation of impurities species into the polishing surface layer (called the Bielby layer). Based on this improved understanding, novel strategies to polish the workpiece have been developed simultaneously leading to both ultrasmooth surfaces and high material removal rates. Some of these strategies include: (a) use of narrow PSD slurries, (b) a novel diamond conditioning recipe of the lap to increase the active contact area between the workpiece and lap without destroying its surface figure, (c) proper control of pH for a given glass type to allow for a uniform distribution of slurry particles at the interface, and (d) increase in applied load just up to the transition between molecular to plastic removal regime for a single slurry particle. These techniques have been incorporated into a previously developed finishing process called Convergent Polishing leading to not just economical finishing process with improved surface figure control, but also simultaneously leading to low roughness surface with high removal rates.

36 MATERIALS SCIENCE↗