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At least 181 records · Page 10

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NASA NTRS1988

Effect of surface tension anisotropy on cellular morphologies

A three-dimensional weakly nonlinear analysis for conditions near the onset of instability at the crystal-melt interface was carried out to second order, taking into account the effects of latent heat generation and surface-tension anisotropy of the crystal-melt interface; particular consideration was given to the growth of a cubic crystal in the 001-, 011-, and 111-line directions. Numerical calculations by McFadden et al. (1987), performed for an aluminum-chromium alloy with the assumption of a linear temperature field and an isotropic surface tension, showed that only hexagonal nodes (and not hexagonal cells) occurred near the onset of instability. The results of the present analysis indicate that the nonlinear temperature field (which occurs when thermal conductivities of the crystal and the melt are different and/or the latent heat effects are not negligible) can modify this result and, for certain alloys and processing conditions, can cause the occurrence of hexagonal cells near the onset of instability.

Mcfadden, G. B.↗

NASA NTRS1990

On diamond, graphitic and amorphous carbons in primitive extraterrestrial solar system materials

Carbon is among the most abundant elements in the universe and carbon chemistry in meteorites and comets is an important key to understanding many Solar System and interstellar processes. Yet, the mineralogical properties and interrelations between various structural forms of elemental carbon remain ambiguous. Crystalline elemental carbons include rhombohedral graphite, hexagonal graphite, cubic diamond, hexagonal diamond (i.e., lonsdaleite or carbon-2H) and chaoite. Elemental carbon also occurs as amorphous carbon and poorly graphitized (or turbostratic) carbon but of all the forms of elemental carbon only graphite is stable under physical conditions that prevail in small Solar System bodies and in the interstellar medium. The recent discovery of cubic diamond in carbonaceous chondrites and hexagonal diamond in chondritic interplanetary dust particles (IDPs) have created a renewed interest in the crystalline elemental carbons that were not formed by shock processes on a parent body. Another technique, Raman spectroscopy, confirms a widespread occurrence of disordered graphite in the Allende carbonaceous chondrite and in chondritic IDPs. Elemental carbons have also been identified by their characteristic K-edge features in electron energy loss spectra (EELS). However, the spectroscopic data do not necessarily coincide with those obtained by selected area electron diffraction (SAED). In order to interpret these data in terms of rational crystalline structures, it may be useful to consider the principles underlying electron diffraction and spectroscopic analyses. Electron diffraction depends on electron scattering, on the type of atom and the distance between atoms in a crystal lattice. Spectroscopic data are a function of the type of atom and the energy of bonds between atoms. Also, SAED is a bulk sampling technique when compared to techniques such as Raman spectroscopy or EELS. Thus, it appears that combined analyses provide contradictory results and that amorphous, or short-range ordered, carbon identified by conventional TEM imaging and SAED may show evidence for sp(3) bonds in EELS spectra. It is suggested that complex, nanometer-scale, mineralogical interrelations are common to all elemental carbons irrespective of their origin. The subsequent thermal history, or energy balance, will determine the ultimate microstructure.

Rietmeijer, Frans J. M.↗

NASA NTRS1992

Distributed optical proximity sensor system - HexEYE

A novel optical proximity sensor system, capable of measuring the distance to the orientation and the discontinuity at a local area of an object surface, was designed and evaluated for robotic applications. The sensor system gets its name, Hexagonal Eye, (HexEYE) from its shape where seven identical hexagonal sensing units were configured hexagonally into a compact geometric structure. The seven sensing units were grouped into multiple combinations of three sensing units to measure the surface orientation as well as surface discontinuity. The distinctive features of HexEYE are an order of magnitude increased in distance sensitivity by optimizing the curvature of a conical mirror, the enhanced measurement accuracy based on multiple levels of sensor fusion, and the compactness in size due to a sensing mechanism based on the Gaussian lens law. A prototype of single sensing unit has been built and was evaluated experimentally.

Lee, Sukhan↗

NASA NTRS1995

Considerations for modeling thin cirrus effects via brightness temperature differences

Brightness temperature difference (BTD) values are calculated for selected Geostationary Operational Environmental Satellite (GOES-6) channels (3.9, 12.7 micrometer) and Advanced Very High Resolution Radiometer channels (3.7, 12.0 micrometer). Daytime and nighttime discrimination of particle size information is possible given the infrared cloud extinction optical depth and the BTD value. BTD values are presented and compared for cirrus clouds composed of equivalent ice spheres (volume, surface area) versus randomly oriented hexagonal ice crystals. The effect of the hexagonal ice crystals is to increase the magnitude of the BTD values calculated relative to equivalent ice sphere (volume, surface area) BTDs. Equivalent spheres (volume or surface area) do not do a very good job of modeling hexagonal ice crystal effects on BTDs; however, the use of composite spheres improves the simulation and offers interesting prospects. Careful consideration of the number of Legendre polynomial coefficients used to fit the scattering phase functions is crucial to realistic modeling of cirrus BTDs. Surface and view-angle effects are incorporated to provide more realistic simulation.

Schmidt, E. O.↗

NASA NTRS2001

Thermodynamic Behavior of Nano-sized Gold Clusters on the (001) Surface

We have studied thermal expansion of the surface layers of the hexagonally reconstructed Au (001) surface using a classical Molecular Dynamics (MD) simulation technique with an Embedded Atomic Method (EAM) type many-body potential. We find that the top-most hexagonal layer contracts as temperature increases, whereas the second layer expands or contracts depending on the system size. The magnitude of expansion coefficient of the top layer is much larger than that of the other layers. The calculated thermal expansion coefficients of the top-most layer are about -4.93 x 10(exp -5)Angstroms/Kelvin for the (262 x 227)Angstrom cluster and -3.05 x 10(exp -5)Angstroms/Kelvin for (101 x 87)Angstrom cluster. The Fast Fourier Transform (FFT) image of the atomic density shows that there exists a rotated domain of the top-most hexagonal cluster with rotation angle close to 1 degree at temperature T less than 1000Kelvin. As the temperature increases this domain undergoes a surface orientational phase transition. These predictions are in good agreement with previous phenomenological theories and experimental studies.

Paik, Sun M.↗

NASA NTRS2009

Two-Piece Screens for Decontaminating Granular Material

Two-piece screens have been designed specifically for use in filtering a granular material to remove contaminant particles that are significantly wider or longer than are the desired granules. In the original application for which the twopiece screens were conceived, the granular material is ammonium perchlorate and the contaminant particles tend to be wires and other relatively long, rigid strands. The basic design of the twopiece screens can be adapted to other granular materials and contaminants by modifying critical dimensions to accommodate different grain and contaminant- particle sizes. A two-piece screen of this type consists mainly of (1) a top flat plate perforated with circular holes arranged in a hexagonal pattern and (2) a bottom plate that is also perforated with circular holes (but not in a pure hexagonal pattern) and is folded into an accordion structure. Fabrication of the bottom plate begins with drilling circular holes into a flat plate in a hexagonal pattern that is interrupted, at regular intervals, by parallel gaps. The plate is then folded into the accordion structure along the gaps. Because the folds are along the gaps, there are no holes at the peaks and valleys of the accordion screen. The top flat plate and the bottom accordion plate are secured within a metal frame. The resulting two-piece screen is placed at the bottom opening of a feed hopper containing the granular material to be filtered. Tests have shown that such long, rigid contaminant strands as wires readily can pass through a filter consisting of the flat screen alone and that the addition of the accordion screen below the flat screen greatly increases the effectiveness of removal of wires and other contaminant strands. Part of the reason for increased effectiveness is in the presentation of the contaminant to the filter surface. Testing has shown that wire type contamination will readily align itself parallel to the material direction flow. Since this direction of flow is nearly always perpendicular to the filter surface holes, the contamination is automatically aligned to pass through. The two-filter configuration reduces the likelihood that a given contaminant strand will be aligned with the flow of material by eliminating the perpendicular presentation angle. Thus, for wires of a certain diameter, a two-piece screen is 20 percent more effective than is the corresponding flat perforated plate alone, even if the holes in the flat plate are narrower. An accordion screen alone is similarly effective in catching contaminants, but lumps of agglomerated granules of the desired material often collect in the valleys and clog the screen. The addition of a flat screen above the accordion screen prevents clogging of the accordion screen. Flat wire screens have often been used to remove contaminants from granular materials, and are about as effective as are the corresponding perforated flat plates used alone.

Backes, Douglas↗

NASA NTRS2004

Back Actuators for Segmented Mirrors and Other Applications

Back actuators have been proposed as alternatives to edge actuators considered previously for use in aligning hexagonal segments of lightweight segmented astronomical mirrors planned for use in outer space. The proposed back actuators could also be useful on Earth as parts of wafer-conveyance systems in the semiconductor industry. Whereas the prior edge actuators were required to impose rotations and torques (in addition to forces and displacements) at joints between mirror segments, the proposed back actuators would be required to impose only forces and displacements (sometimes accompanied by small incidental torques and rotations). The advantages of the back-actuation approach, relative to the edge-actuation approach, are that the actuation mechanisms could be made simpler and a single overall actuation scheme could incorporate what were previously separate actuation schemes for (1) orienting the mirror segments at the required angles and (2) placing the mirror segments at the required distances along the optical axis from the focus. Each hexagonal mirror segment would be supported at three points by sets of linear actuators (see figure). The linear actuators at each support point would include one to impose displacement along the optical axis (the z axis in the figure) plus one or two to impose displacement along one or two of the hexagonal axes. The linear actuators could be, for example, shape-memory-alloy actuators or piezoelectric actuators that move in the manner of an inchworm like those described in several previous NASA Tech Briefs articles

Yang, Eui-Hyeok↗

NASA NTRS2014

The Prevalence of the 22 deg Halo in Cirrus Clouds

Halos at 22 deg from the sun attributed to randomly-orientated, pristine hexagonal crystals are frequently observed through ice clouds. These frequent sightings of halos formed by pristine crystals pose an apparent inconsistency with the dominance of distorted, nonpristine ice crystals indicated by in situ and remote sensing data. Furthermore, the 46 deg halo, which is associated with pristine hexagonal crystals as well, is observed far less frequently than the 22 deg halo. Considering that plausible mechanisms that could cause crystal distortion such as aggregation, sublimation, riming and collisions are stochastic processes that likely lead to distributions of crystals with varying distortion levels, here the presence of the 22 deg and 46 deg halo features in phase functions of mixtures of pristine and distorted hexagonal ice crystals is examined. We conclude that the 22 deg halo feature is generally present if the contribution by pristine crystals to the total scattering cross section is greater than only about 10% in the case of compact particles or columns, and greater than about 40% for plates. The 46 deg halo feature is present only if the mean distortion level is low and the contribution of pristine crystals to the total scattering cross section is above about 20%, 50% and 70%, in the case of compact crystals, plates and columns, respectively. These results indicate that frequent sightings of 22 deg halos are not inconsistent with the observed dominance of distorted, non-pristine ice crystals. Furthermore, the low mean distortion levels and large contributions by pristine crystals needed to produce the 461 halo features provide a potential explanation of the common sighting of the 22 deg halo without any detectable 46 deg halo.

Halos↗

NASA NTRS2021

Microstructural Observations on Advanced Multilayer Protective Coatings for Nuclear Thermal Propulsion

The present research discusses the microstructures of a new multilayered coating concept proposed to solve the “midrange corrosion” problem observed in NbC and ZrC-coated graphite (Gr) nuclear fuels during the NERVA/Rover programs. The concept envisions designing a compliant multilayered coatings architecture to accommodate the thermal expansion mismatch strains between the ZrC outer coating and the Gr/(U,Zr)C fuel matrix along with using a diffusion barrier to minimize carbon and hydrogen diffusion, respectively. Multilayered coatings were deposited on Gr substrates by chemical vapor deposition (CVD). Graphite disks, as well as the inner channels of a 19-hole hexagonal rod 152.4 mm long, were coated by CVD in proof-of concept process demonstration studies. Coated disk specimens were thermally-cycled between ambient and 1900 K for as long as 20 cycles with a 1h hold time at the temperature using both stepped and non-interrupted thermal cycling methods. Detailed cross-sectional microstructural analyses were conducted on the thermally-cycled coated disks. These results showed that the coatings were intact after 20 thermal cycles at 1900 K although the bonding of the overlay Mo coating appeared to be influenced by the oxygen content in the layer. Seven transverse sections were cut along the length from the coated hexagonal rod for microstructural studies. All the nineteen channels were observed to have been coated in all the sections. This paper reports the results of detailed microstructural analyses, compositional line scans and x-ray dot maps conducted on three coated channels from a mid-section of the rod. The measured values of carbon (C) were observed to be exceptionally high in all the specimens, which were attributed to hydrocarbon contamination of the specimen surfaces. It was observed that the oxygen (O) levels were high in all the coating layers even after approximately correcting for the observed high values of C. The source of O contamination of the CVD reactor system was attributed to either the presence of oxychloride impurities in the precursor salts or a pin hole leak in the coating system. It is concluded that high values of O result in poor bonding of the Mo overlay to the ZrC layer. These trials have established that it is possible to deposit multilayered coatings by CVD in 19-hole hexagonal rods 152.4 mm long similar to the NERVA fuel rod design although the quality of the coatings and the uniformity of their thicknesses require further improvement.

Nuclear thermal propulsion, multilayer coatings, m↗

DOE OSTI2026

Persistent structural distortion for anticipated improper ferroelectricity in ultrathin h-Lu 1− x Ca x MnO 3 films

Improper ferroelectricity in hexagonal rare-earth manganites (h-RMnO 3 , R = Ho–Lu, Y, Sc) arises from a geometric distortion as the primary order parameter, resilient to depolarizing fields and promising for ultrathin ferroelectric devices. However, the substrate-induced interface clamping effect, which suppresses the geometric distortion in the sub-nanometer regime, has thus far hindered the realization of two-dimensional improper ferroelectrics. This study demonstrates that doping with calcium can enhance ferroelectric structural distortion in h-LuMnO 3 thin films. Compressively strained h-Lu 1−x Ca x MnO 3 (x = 0.1, 0.2, 0.3, 0.4, 0.5) epitaxial thin films were stabilized on sapphire substrates using an h-ScFeO 3 buffer layer. We have found that the interface clamping effect is entirely overcome when the doping concentration reaches x ⩾ 0.2, establishing a potential quasi-2D ferroelectric system with a remarkably high estimated structural transition temperature of larger than 1200 K inferred indirectly from temperature-resolved reflection high-energy electron diffraction. This finding suggests a general strain engineering strategy to enhance improper ferroelectricity in hexagonal manganites.

hexagonal manganites↗

DOE OSTI2025

Realization of Non‐Equilibrium Wurtzite Structure in Heterovalent Ternary MgSiN 2 Film Grown by Reactive Sputtering

The piezoelectric and ferroelectric applications of heterovalent ternary materials are not well explored. Epitaxial MgSiN 2 films are grown at 600 °C on (111)Pt//(001)Al 2 O 3 substrates by the reactive sputtering method using metallic Mg and Si under the N 2 atmosphere. Detailed X-ray diffraction measurements and transmission electron microscopy observations revealed that the epitaxially grown films on the substrates have a hexagonal wurtzite structure with c-axis out-of-plane orientation. The random occupation of this structure by Mg and Si differs from that of the previously reported structure in which these two cations periodically occupy the cationic sites. However, the lattice spacings closely approximate those that are previously reported, irrespective of the ordering, and they are almost comparable with those of (Al 0.8 Sc 0.2 )N. The wide bandgap of >5.0 eV in deposited MgSiN 2 is compatible with that of AlN and suggests durability against the application of strong external electric fields, possibly to induce polarization switching. In addition, MgSiN 2 is shown to have piezoelectric properties with an effective d 33 value of 2.3 pm V −1 for the first time. This work demonstrates the compositional expansion of hexagonal wurtzite to heterovalent ternary nitrides for novel piezoelectric materials, whose ferroelectricity is expected.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Synthesis of Gold Hydride at High Pressure and High Temperature

Gold is an unreactive metal and its chemical interactions with hydrogen have only recently been explored. Here, in this study, we report the formation of gold hydride above 40 GPa and 2200 K in X-ray free electron laser heated diamond anvil cells using various hydrocarbons as hydrogen sources. Above 40 GPa, a hexagonal phase emerges close to the gold melting point, corresponding to a hydride with stoichiometry Au 2 H x , with x increasing from 0 to near 1 with pressure from 40 to 80 GPa. This is a high-temperature phase which reverts to face centered cubic gold on cooling to 295 K. Accompanying DFT-MD simulations are in excellent agreement with experiment and reveal the structure to consist of an hexagonal close packed gold lattice with atomic hydrogen disordered in the interstices. The hydrogen is superionic and exhibits high diffusivity through the crystalline gold lattice. Our results present the first solid-state binary compound of gold and hydrogen.

Ab initio calculations↗

DOE OSTI2025

Dilute Regeneration-Driven Membrane Capacitive Deionization of Synthetic Seawater Using Nanopatterned Membranes and Prussian Blue Analog Electrodes

Membrane capacitive deionization (MCDI) offers energy-efficient seawater desalination but is limited at high salinity by membrane resistance and incomplete electrode regeneration. Nanopatterned ion-exchange membranes, dilute regeneration protocols, and Prussian blue analog (PBA)-functionalized electrodes are combined in a flow-by-MCDI cell. Nanopatterned ion-exchange membranes (hexagonal, octagonal, double-ring, rectangular) enhance interfacial ion transport, with hexagonal geometry delivering ≈12.5% greater surface area and the best performance. PBA-functionalized electrodes increase salt adsorption and charge-transfer kinetic rates. The integrated system lowers the area-specific resistance by 45 Ω cm2, resulting in a 500 mV reduction in the cell voltage for a current density of 2 mA cm−2 for a 35 000 ppm NaCl feed. This improves the energy-normalized salt adsorption six fold (64–382 mmol J−1). Low salinity (2000 ppm) and mixed-salt regeneration sustains a ≈39% water recovery and stable performance for at least seven cycles. Overall, combining nanopatterned membranes, which promote confinement-enhanced ion mobility, and PBA electrodes, which enhance salt adsorption, improved the energy efficiency of MCDI.

Hasan, Mahmudul↗

DOE OSTI2025

Tuning Interface Electronic Properties via Chiral Two‐Dimensional Metal‐Organic Frameworks

Control over structural symmetries in nanomaterials offers a powerful approach to engineer electronic properties. For instance, breaking of mirror symmetries in two-dimensional (2D) materials with a hexagonal lattice can lead to nontrivial electronic topologies and correlated-electron phenomena. Yet, the impact of structural chirality on the electronic properties of 2D materials and interfaces remains underexplored. Here, how chiral phases of a 2D metal-organic framework (MOF) with a hexagonal lattice—consisting of hexaazatriphenylene molecules coordinated to Cu atoms—scatter, confine, and perturb the Shockley surface state (SS) electrons of an underlying Ag(111) substrate is investigated. Via low-temperature scanning tunneling microscopy and spectroscopy, noncontact atomic force microscopy, and numerical calculations based on an electronic plane-wave expansion method, modifications of the Ag(111) SS band structure are shown and quantified, including gap openings and lifts of band degeneracies, driven exclusively by the structural chirality of the 2D MOF phases. These findings highlight how structural symmetries, in particular chirality, affect electronic states at material interfaces, expanding on the toolkit for designing 2D materials with tailored electronic properties.

band structure engineering↗

DOE OSTI2024

Phonons reveal coupled cholesterol-lipid dynamics in ternary membranes

Experimental studies of collective dynamics in lipid bilayers have been challenging due to the energy resolution required to observe these low-energy phonon-like modes. However, inelastic X-ray scattering (IXS) measurements — a technique for probing vibrations in soft and biological materials — are now possible with sub-meV resolution, permitting direct observation of low energy, phonon-like modes in lipid membranes. Here, in this study, IXS measurements with sub-meV energy resolution reveal a low-energy optic-like phonon mode at roughly 3 meV in the liquid-ordered (L o ) and liquid-disordered (L d ) phases of a ternary lipid mixture. This mode is only observed experimentally at momentum transfers greater than 5 nm -1 in the L o system. A similar gapped mode is also observed in all-atom molecular dynamics (MD) simulations of the same mixture, indicating that the simulations accurately represnt the fast, collective dynamics in the L o phase. It’s optical nature and the Q range of the gap together suggest that the observed mode is due to the coupled motion of cholesterol-lipid pairs, separated by several hydrocarbon chains within the membrane plane. Analysis of the simulations provide molecular insight into the origin of the mode in transient, nanoscale substructures of hexagonally packed hydrocarbon chains. This nanoscale hexagonal packing was previously reported based on molecular dynamics simulations and later by NMR measurements. Here, however, the integration of IXS and MD simulations identifies a new signature of the L o substructure in the collective lipid dynamics, thanks to the recent confluence of IXS sensitivity and MD simulation capabilities.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Atomistic evidence of nucleation mechanism for the direct graphite-to-diamond transformation

The direct graphite-to-diamond transformation mechanism has been a subject of intense study and remains debated concerning the initial stages of the conversion, the intermediate phases, and their transformation pathways. Here, we successfully recover samples at the early conversion stage by tuning high-pressure/high-temperature conditions and reveal direct evidence supporting the nucleation-growth mechanism. Atomistic observations show that intermediate orthorhombic graphite phase mediates the growth of diamond nuclei. Furthermore, we observe that quenchable orthorhombic and rhombohedra graphite are stabilized in buckled graphite at lower temperatures. These intermediate phases are further converted into hexagonal and cubic diamond at higher temperatures following energetically favorable pathways in the order: graphite → orthorhombic graphite → hexagonal diamond, graphite → orthorhombic graphite → cubic diamond, graphite → rhombohedra graphite → cubic diamond. Furthermore, these results significantly improve our understanding of the transformation mechanism, enabling the synthesis of different high-quality forms of diamond from graphite.

Graphite-diamond phase transformation↗

DOE OSTI2026

Confinement of quasi-atomic structures in Ti 2 N and Ti 3 N 2 MXene electrides

Metal carbides, nitrides, or carbonitrides of early transition metals, better known as MXenes, possess notable structural, electrical, and magnetic properties. Analyzing electronic structures by calculating structural stability, band structure, density of states, Bader charge transfer, and work functions utilizing first principle calculations, we revealed that titanium nitride MXenes, namely Ti 2 N and Ti 3 N 2 , have excess anionic electrons in their lattice voids, making them MXene electrides. Bulk Ti 3 N 2 has competing antiferromagnetic (AFM) and ferromagnetic (FM) configurations with slightly more stable AFM configuration, while the Ti 2 N MXene is nonmagnetic. Although Ti 3 N 2 favors AFM configuration with hexagonal crystal systems having 6/ mmm point group symmetry, Ti 3 N 2 does not support altermagnetism. The monolayer of the Ti 3 N 2 MXene is a ferromagnetic electride. These unique properties of having non-nuclear interstitial anionic electrons in the electronic structure of titanium nitride MXene have not yet been reported in the literature. Density functional theory calculations show TiN is neither an electride, MXene, or magnetic.

Anionic electrons↗

DOE OSTI2024

Superior electrochemical performance and reduced heat generation in 3D printed vs. 2D tape-casted NMC622 electrodes

This study compares the charge storage mechanisms, thermodynamics behavior, ion transport, and heat generation in NMC622 electrodes fabricated using a novel 3D printing process and the conventional 2D tape casting process. First, potentiometric entropy measurements revealed that the charge storage mechanisms for both types of electrodes consisted of lithium deintercalation in a homogeneous solid solution of NMC622 followed by a transition from a hexagonal (H1) phase to another hexagonal (H2) phase through a monoclinic (M) phase. Both types of electrodes had similar thermodynamics behavior with overlapping entropic potential profiles. Furthermore, operando isothermal calorimetry at high C-rates indicated that the 3D printed electrodes featured larger specific capacity and better rate performance than the 2D tape-casted electrodes. The better performance of 3D printed electrodes was attributed to their larger electrode/electrolyte interfacial surface area and electrical conductivity as well as their faster lithium ion transport. As a result, the instantaneous heat generation rates were smaller in 3D printed electrodes than in 2D tape-casted electrodes, thus resulting in lower overall specific electrical energy and thermal energy dissipation per unit charge stored. Overall, additive manufacturing techniques offer great potential in producing electrodes with superior electrochemical performance and reduced heat generation for fast charging batteries.

25 ENERGY STORAGE↗