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DOE OSTI2017

2D molybdenum and vanadium nitrides synthesized by ammoniation of 2D transition metal carbides (MXenes)

MXenes are a rapidly growing class of 2D transition metal carbides and nitrides, finding applications in fields ranging from energy storage to electromagnetic interference shielding and transparent conductive coatings. However, while more than 20 carbide MXenes have already been synthesized, Ti 4 N 3 and Ti 2 N are the only nitride MXenes reported so far. Here by ammoniation of Mo 2 CT x and V 2 CT x MXenes at 600 °C, we report on their transformation to 2D metal nitrides. Carbon atoms in the precursor MXenes are replaced with N atoms, resulting from the decomposition of ammonia molecules. The crystal structures of the resulting Mo 2 N and V 2 N were determined with transmission electron microscopy and X-ray pair distribution function analysis. Our results indicate that Mo 2 N retains the MXene structure and V 2 C transforms to a mixed layered structure of trigonal V 2 N and cubic VN. Temperature-dependent resistivity measurements of the nitrides reveal that they exhibit metallic conductivity, as opposed to semiconductor-like behavior of their parent carbides. As important, room-temperature electrical conductivity values of Mo2N and V2N are three and one order of magnitude larger than those of the Mo 2 CT x and V 2 CT x precursors, respectively. In conclusion, this study shows how gas treatment synthesis such as ammoniation can transform carbide MXenes into 2D nitrides with higher electrical conductivities and metallic behavior, opening a new avenue in 2D materials synthesis.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

NASA NTRS1975

Numerical study of supersonic turbulent flow over small protuberances

Supersonic turbulent boundary layers over two-dimensional protuberances are investigated, using the numerical finite difference alternating direction implicit (ADI) method. The turbulence is modeled mathematically. The turbulence is represented here by the eddy viscosity approach. The turbulent boundary layer structure as well as an interest in thick boundary layers and much larger protuberance heights than in the laminar case lead to new difficulties. The problems encountered and the means to remove them are discussed.

Polak, A.↗

NASA NTRS1989

Transition to turbulence in laminar hypersonic flow

Progress in a recently started project aimed at the prediction of transition to turbulence in hypersonic flow is briefly discussed. The prediction of transition to turbulence is a very important issue in the design of space vessels. Two space vehicles currently under investigation, namely the aeroassisted transfer vehicle (AOTV) and the trans-atmospheric vehicle (TAV), suffer from strong aerodynamic heating. This heating is strongly influenced by the boundary layer structure. These aerospace vehicles fly in the upper atmospheric layer at a Mach number between 10 and 30 at very low atmospheric pressures. At very high altitudes the flow is laminar, but when the space vessel returns to a lower orbit, the flow becomes turbulent and the heating is dramatically increased. The prediction of this transition process is commonly done by means of experiments. The experimental facilities available nowadays cannot model the hypersonic flow field accurately enough by limitations in Mach and Reynolds number. These facilities also have a large free stream disturbance level which makes it very difficult to investigate transition accurately. An alternative approach is to study transition by theoretical means. Up to now numerical studies of hypersonic flow only discussed steady laminar or turbulent flow. This theoretical approach is extended to the study of transition in hypersonic flow by means of direct numerical simulations and additional theoretical investigations to explain the mechanisms leading to transition. A brief outline of how this research is to be performed is given.

Vandervegt, Jaap↗

NASA NTRS1990

Mantle flow tectonics - The influence of a ductile lower crust and implications for the formation of topographic uplands on Venus

The crust and mantle of Venus can be represented by a model of a layered structure stratified in both density and viscosity. This structure consists of a brittle-elastic upper crustal layer; a ductile weaker crustal layer; a strong upper mantle layer, about 10 percent denser than the crust; and a weaker substrate, representing the portion of the mantle in which convective flow occurs which is a primary source of large-scale topographic and tectonic features. This paper examines the interactions between these four layers and the mantle flow driven by thermal or compositional variations. Solutions are found for a flow driven by a buoyancy-force distribution within the mantle and by relief at the surface and crust-mantle boundary. It is shown that changes in crustal thickness are driven by vertical normal stresses due to mantle flow and by shear coupling of horizontal mantle flow into the crust.

Bindschadler, Duane L.↗

NASA NTRS1992

Molecular films associated with LDEF

The molecular films deposited on the surface of the Long Duration Exposure Facility (LDEF) originated from the paints and room-temperature-vulcanized (RTV) silicone materials intentionally used on the satellite and not from residual contaminants. The high silicone content of most of the films and the uniformity of the films indicates a homogenization process in the molecular deposition and suggests a chemically most favored composition for the final film. The deposition on interior surfaces and vents indicated multiple bounce trajectories or repeated deposition-reemission cycles. Exterior surface deposits indicated a significant return flux. Ultraviolet light exposure was required to fix the deposited film as is indicated by the distribution of the films on interior surfaces and the thickness of films at the vent locations. Thermal conditions at the time of exposure to ultraviolet light seems to be an important factor in the thickness of the deposit. Sunrise facing (ram direction) surfaces always had the thicker film. These were the coldest surfaces at the time of their exposure to ultraviolet light. The films have a layered structure suggesting cyclic deposition. As many as 34 distinct layers were seen in the films. The cyclic nature of the deposition and the chemical uniformity of the film one layer to the next suggest an early deposition of the films though there is evidence for the deposition of molecular films throughout the nearly six year exposure of the satellite. A final 'spray' of an organic material associated with water soluble salts occurred very late in the mission. This may have been the result of one of the shuttle dump activities.

Crutcher, E. R.↗

NASA NTRS1993

Distribution and geologic history of materials excavated by the lunar crater Bullialdus

The crater Bullialdus is a 61 km, Eratosthenian-age impact crater located on the western edge of Mare Nubium. Previous analysis of the spatial distribution of materials in the area using nine telescopic near-infrared spectra suggested a possible three-layer structure prior to the impact event: two shallow gabbroic layers and one deeper noritic layer (from a potential depth of 5.5 km). The initial interpretation of this stratigraphy was that Bullialdus may have tapped a layered mafic pluton, such as have been invoked to explain the existence of Mg-suite rocks. High-spatial resolution CCD images of Bullialdus were analyzed to better map the spatial distribution of the observed lithologies, and to assess the plausibility of the pluton interpretation.

Tompkins, Stefanie↗

DOE OSTI2018

Squeezing and stick–slip friction behaviors of lubricants in boundary lubrication

The fundamental questions of how lubricant molecules organize into a layered structure under nanometers confinement and what is the interplay between layering and friction are still not well answered in the field of nanotribology. While the phase transition of lubricants during a squeeze-out process under compression is a long-standing controversial debate (i.e., liquid-like to solid-like phase transition versus amorphous glass-like transition), recent different interpretations to the stick–slip friction of lubricants in boundary lubrication present new challenges in this field. Here, we carry out molecular dynamics simulations of a model lubricant film (cyclohexane) confined between molecularly smooth surfaces (mica)––a prototypical model system studied in surface force apparatus or surface force balance experiments. Through fully atomistic simulations, we find that repulsive force between two solid surfaces starts at about seven lubricant layers ( n = 7) and the lubricant film undergoes a sudden liquid-like to solid-like phase transition at n < 6 monolayers thickness. Shear of solidified lubricant films at three- or four-monolayer thickness results in stick–slip friction. The sliding friction simulation shows that instead of shear melting of the film during the slip of the surface, boundary slips at solid–lubricant interfaces happen, while the solidified structure of the lubricant film is well maintained during repeated stick–slip friction cycles. Moreover, no dilation of the lubricant film during the slip is observed, which is surprisingly consistent with recent surface force balance experimental measurements.

42 ENGINEERING↗

NASA NTRS2023

Thermomechanical Real-Time Hybrid Simulation: Conceptual Framework and Control Requirements

Real-time hybrid simulation (RTHS) is an enabling technology that has transformed engineering experimentation and helped researchers expand modeling capabilities. However, breakthroughs are necessary to expand the range of hybrid simulation methods and, thus, enable experiments with loading conditions representing multiple hazards. This paper discusses the development of a new thermomechanical RTHS framework and a systematic approach to determining RTHS control requirements. First, the framework is established using a representative finite element model of a layered structural system subjected to thermal loading. A complete two-layer system model serves as the reference system, and it is then partitioned into a numerical layer and an experimental layer that share interface conditions. Next, a thermal actuator is introduced to impose dynamic thermal loading on the experimental subsystem, serving as a transfer system. Finally, control and performance metrics are defined to evaluate the realization of interface boundary conditions and map this to the RTHS execution. Through an illustrative example considering the influence of temperature on a lunar habitat, we demonstrate how to establish controller requirements for RTHS and demonstrate that this approach can be used to conduct RTHS on structures with thermomechanical loading.

Herta Montoya↗

DOE OSTI2026

Surface Reordering During Layer‐by‐Layer Growth on SrTiO 3

With the development of layer‐by‐layer growth techniques such as molecular beam epitaxy (MBE), it is now possible to construct materials with atomic‐level precision, with the layer sequence primarily determined by the growth recipe. However, materials can still restructure in the high‐temperature growth environment with surface thermodynamics strongly influencing growth behavior. Here, we demonstrate that growth on ${\rm SrTiO}_{3}$ (001), the principal platform for oxide electronics, does not occur in a layer‐by‐layer fashion but follows a more complex process in which a ${\rm TiO}_{2}$ plane continually diffuses toward the growth surface. Employing in situ synchrotron X‐ray scattering combined with ab initio thermodynamic calculations, we discover the existence of a stable ${\rm TiO}_{2}$ double‐layer structure on the pristine substrate and the occurrence of dynamic layer rearrangement during homoepitaxial growth by oxide MBE. Our findings suggest that the current methods used to precisely control ${\rm SrTiO}_{3}$ surfaces are limited, as well as our ability to dictate the composition of ultrathin films, resulting in important ramifications regarding the surface reactivity of perovskite materials grown on ${\rm SrTiO}_{3}$.

Coherent Bragg Rod Analysis↗

NASA NTRS1977

A plant canopy light absorption model with application to wheat

From the light absorption model the absorption of light in the photosynthetically active region of the spectrum was calculated for a Penjamo wheat crop for several situations including: (1) the percent absorption of the incident radiation by a canopy having a four layer structure; (2) the percent absorption of light by the individual layers within a four layer canopy and by the underlying soil; (3) the percent absorption of light by each vegetative canopy layer for variable sun angle; and (4) the cumulative solar energy absorbed by the developing wheat canopy as it progresses from a single layer through its growth stages to a three layer canopy. This calculation was also presented as a function of the leaf area index.

Chance, J. E.↗

NASA NTRS1978

Plant canopy light absorption model with application to wheat

A light absorption model (LAM) for vegetative plant canopies has been derived from the Suits reflectance model. From the LAM the absorption of light in the photosynthetically active region of the spectrum (400-700 nm) has been calculated for a Penjamo wheat crop for several situations including (a) the percent absorption of the incident radiation by a canopy of LAI 3.1 having a four-layer structure, (b) the percent absorption of light by the individual layers within a four-layer canopy and by the underlying soil, (c) the percent absorption of light by each vegetative canopy layer for variable sun angle, and (d) the cumulative solar energy absorbed by the developing wheat canopy as it progresses from a single layer through its growth stages to a three-layer canopy. This calculation is also presented as a function of the leaf area index and is shown to be in agreement with experimental data reported by Kanemasu on Plainsman V wheat.

Chance, J. E.↗

DOE OSTI2020

Modelling mixed-phase clouds with the large-eddy model UCLALES–SALSA

The large-eddy model UCLALES–SALSA, with an exceptionally detailed aerosol description for both aerosol number and chemical composition, has been extended for ice and mixed-phase clouds. Comparison to a previous mixed-phase cloud model intercomparison study confirmed the accuracy of newly implemented ice microphysics. A further simulation with a heterogeneous ice nucleation scheme, in which ice-nucleating particles (INPs) are also a prognostic variable, captured the typical layered structure of Arctic mid-altitude mixed-phase cloud: a liquid layer near cloud top and ice within and below the liquid layer. In addition, the simulation showed a realistic freezing rate of droplets within the vertical cloud structure. The represented detailed sectional ice microphysics with prognostic aerosols is crucially important in reproducing mixed-phase clouds.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2022

High Nickel and No Cobalt - The Pursuit of Next-Generation Layered Oxide Cathodes

The prosperity of the electric vehicle industry is driving the research and development of lithium-ion batteries. As one of the core components in the entire battery system, cathode materials are currently facing major challenges in pushing higher capacity up to their theoretical limits and transitioning away from the unaffordable metals. To meet these requirements, the search for next-generation cathode materials has shifted to high-nickel and cobalt-free cathodes. In this review, we distinctly pointed out the shortcomings of cobalt in stabilizing layered structures, and systematically summarized the recent efforts to eliminate cobalt and achieve higher nickel content in layered cathode materials. Lastly, a reasonable prospect is put forward for further development of layered cathode materials and other promising candidates, which is likely to spur a wave of efforts toward developing high-performance and low-cost Li-ion batteries.

25 ENERGY STORAGE↗

DOE OSTI2025

Boosting the Oxygen Evolution Reaction by Tuning the Interfacial Iron Adsorption on Layered Double Hydroxide

Understanding the interaction between ions in the electrolyte and electrode materials plays an important role in optimizing the water electrolysis performance for hydrogen production. Herein, the synergistic effect of iron (Fe) in the electrolyte and interlayer anions within the layered structure on the oxygen evolution reaction (OER) has been investigated by combining material synthesis with controlled structure, multiple characterization techniques, and first-principles calculations. Nickel aluminum layered double hydroxides (NiAl-LDHs) with different interlayer anions (CO 3 2– , Cl – , and Br – ) show similar oxygen evolution activity in the absence of Fe species in the electrolyte. The addition of Fe into the electrolyte results in improved performance for all of the NiAl-LDHs, following the rank LDH-Br > LDH-Cl > LDH-CO 3 , under all of the conditions with varied concentration of Fe. X-ray absorption spectroscopy and identical location electron microscopy analyses show that the LDH structure remains unchanged after the OER activity test, while in situ stationary probe rotating disk electrode inductively coupled plasma mass spectrometry (SPRDE-ICP-MS) measurements show partial dissolution of the intercalating halide ions during cycling, with less dissolution for Br-intercalated materials. Insights from theoretical calculations demonstrate the thermodynamic preference of Br – to remain intercalated in the presence of Fe, while the stronger adsorption of Fe(OH) 3 species on the LDH-Br sample promotes the OER activity. In conclusion, these results provide mechanistic insights into the rational design of active layered materials with an enhanced OER performance for efficient water electrolysis.

58 GEOSCIENCES↗

DOE OSTI2024

A Pseudo Planar Heterojunction Structure for Eco‐Friendly Printable Organic Solar Cells Achieving 19.05% Efficiency

Abstract Obtaining a well‐accurate vertical distribution active layer morphology through the air‐printing process is an essential task for achieving efficient scalable large‐area organic solar cells (OSCs). In this target, the desired and controllable pseudo planar heterojunction (PPHJ) active layer structure with suitable phase separation is developed by pre‐deposited D18‐Cl layer under the PM6:BTP‐eC9 film via an eco‐friendly manufacturing method. The addition of the D18‐Cl regulates molecular crystallization and leads to an ideal vertical stratification while simultaneously suppressing voltage loss, optimizing energetic disorder, and carrier management. Impressively, the optimal PPHJ devices perform superior power conversion efficiencies (PCEs) of 19.05% (100 nm), 17.33% (300 nm), and 14.14% (4 cm 2 ) compared to the BHJ devices. Importantly, the PPHJ OSCs also exhibit an impressive extrapolated T 80 (the time required to reach 80% of initial PCE) of long‐time storage and operational stability, as well as thermal stability.

Chemistry↗

DOE OSTI2022

Layered polymorph of titanium triiodide

A previously unreported layered spin ½ triangular lattice polymorph of TiI 3 is described, synthesized under 6 GPa of applied pressure at 900 °C, but stable at atmospheric pressure. This air-sensitive material has a CdI 2 -type layered structure (P-3m1 (no. 164), a = 4.012 Å and c = 6.641 Å at 120 K, Z = 1 of Ti 0.667 I 2 ) with an in-plane triangular lattice, related to that of TiI 4 (Ti 0.5 I 2 ). Although the TiI 3 formula is consistent with expectations for a layered honeycomb lattice of spin ½ Ti(III), there appears to be disorder in the crystal structure. Magnetic susceptibility and heat capacity measurements suggest that the material undergoes several low temperature phase transitions.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

NASA NTRS1997

Advanced Transportation Systems, Alternate Propulsion Subsystem Concepts

An understanding of the basic flow of of the subject hybrid model has been gained through this series of testing. Changing injectors (axial vs. radial) and inhibiting the flow between the upstream plenum and the CP section changes the basic flow structure, as evidenced by streamline and velocity contour plots. Numerous shear layer structures were identified in the test configurations; these structures include both standing and traveling vortices which may affect combustion ion stability. Standing vortices may play a role in the heat addition process as the oxidizer enters the motor, while traveling vortices may be instability mechanisms in themselves. Finally, the flow visualization and LVD measurements give insight into determining the effects of flow induced shear layers.

Source record↗

DOE OSTI2019

Performance of a ferritic/martensitic steel for nuclear reactor applications fabricated using additive manufacturing

Ferritic/martensitic (FM) steels are being targeted for use in a range of advanced reactor concepts as cladding and structural components. FM steels for nuclear reactor applications have historically been produced using traditional methods (e.g., casting and forging), but recently, additive manufacturing processes have become of interest for making FM-based components. Here, the laser-blown-powder additive manufacturing process was used to fabricate an FM steel, HT9, followed by microstructural and mechanical performance evaluations to determine the viability of future use of additive manufacturing for FM-based component fabrication. Results showed that the as-built condition formed a layered structure with alternating layers of δ-ferrite and martensite, which resulted in anisotropic engineering and true-stress, true-strain mechanical performance. Post-build normalizing and tempering treatments alerted the prior austenite grain size and precipitate distributions, and drove the mechanical performance to near-isotropic properties that mimic wrought-processed properties. Overall, the resulting microstructures in all conditions were rationalized in the context of multi-pass welding and the synergies are discussed.

36 MATERIALS SCIENCE↗