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At least 955 records · Page 53

Direct Laser Writing of Multimetal Bifunctional Catalysts for Overall Water Splitting

Water electrolysis is of interest as a sustainable way to produce clean hydrogen and oxygen fuel and help mitigate the rising problems of climate change while meeting global energy demands. High-efficiency, stable, and earth-abundant bifunctional catalysts are needed to enable more effective electrochemical cells for the hydrogen evolution reaction (HER) and oxygen evolution reaction (OER). Here, we investigate the synthesis, composition, performance, and mechanism of multimetal catalysts serving dual functionality in both OER and HER of water electrolysis. Through a laser synthesis method, we synthesized heterogeneous catalysts of nanocrystalline multimetallic alloy pockets embedded within an amorphous oxide matrix. We evaluated the performance and composition of a range of mixed transition-metal oxide materials for both OER and HER, ultimately synthesizing a Cr 0.01 Fe 0.27 Co 0.34 Ni 0.38 O x /C y catalyst that has a stable, high-rate, and competitive overall water splitting performance of 1.76 V at 100 mA cm –2 in an alkaline medium. Using density functional theory to gain insight as the active site and mechanism, we propose that the inclusion of a minor amount of Cr increases the degeneracy of energetic states that lowers the cost of forming the O 2 p–d bond and H 1 s–d bond due to the hybridization of s, p, and d orbitals from Cr. Using a two-electrode water electrolysis cell with a constant potential of 1.636 V to mimic the setup for fuel production, we found the catalyst to be stable at 14–15 mA cm –2 for 40 h. Furthermore, this laser synthesis method allowing for facile and rapid synthesis of complex multimetal systems demonstrates how doping a Fe, Co, and Ni heterogeneous amorphous/nanocrystalline structure with small amounts of Cr is important for bifunctional catalytic behavior, particularly for increasing HER functionality in advancing our understanding for future electrocatalytic design.

08 HYDROGEN↗

An optimization-based approach to tailor the mechanical response of soft metamaterials undergoing rate-dependent instabilities

An optimization-based design framework is proposed to tune the response of soft metamaterials involving both geometric instabilities and nonlinear viscoelastic material behavior. Designing the response of soft metamaterials to harness instabilities and undergo large, tailored configuration changes will enable advancements in soft robotics, shock and vibration mitigation, and flexible electronics. In line with the metamaterial concept, the response of these materials is governed to a large extent by the geometric and topological makeup of their small-scale features. However, the link between structure and response is less intuitive for soft metamaterials due to their reliance upon highly nonlinear responses triggered by geometric instabilities. This is further complicated by the effects of viscoelastic relaxation, which recent studies have shown to alter the emergence of instabilities in non-intuitive ways. Here, these effects are accounted for in our framework to achieve various design objectives, including tailored force–displacement response and maximized energy absorption from both geometric and material effects. To fully automate this process, it is essential to have a completely robust equation solver for forward problems involving instabilities and viscoelastic relaxation. We achieve this by casting the search for stable mechanical equilibrium — i.e. the forward problem — as a minimization problem and utilize a trust region algorithm to robustly handle instabilities and follow energetically-favorable equilibrium paths through critical points.

97 MATHEMATICS AND COMPUTING↗

Revised Nitrogen Reduction Scaling Relations from Potential-Dependent Modeling of Chemical and Electrochemical Steps

The electrochemical nitrogen reduction reaction (NRR) is a promising route to enable carbon-free ammonia production. However, this reaction is limited by the poor activity and selectivity of current catalysts. The rational design of superior NRR electrocatalysts requires a detailed mechanistic understanding of current material limitations to inform how these might be overcome. The current understanding of how scaling limits NRR on metal catalysts is predicated on a simplified reaction pathway that considers only proton-coupled electron transfer (PCET) steps. Here, we apply grand-canonical density functional theory to investigate a more comprehensive NRR mechanism that includes both electrochemical and chemical steps on 30 metal surfaces in solvent under an applied potential. We applied ..phi..max, a grand-canonical adaptation of the Gmax thermodynamic descriptor, to evaluate trends in catalyst activity. This approach produces a ..phi..max "volcano" diagram for NRR activity scaling on metals that qualitatively differs from the scaling relations identified when only PCET steps are considered. NH3* desorption was found to limit the NRR activity for materials at the top of the volcano and truncate the volcano's peak at increasingly reducing potentials. These revised scaling relations may inform the rational design of superior NRR electrocatalysts. This approach is transferable to study other materials and reaction chemistries where both electrochemical and chemical steps are modeled under an applied potential.

electrocatalysis↗

Effects of space plasma discharge on the performance of large antenna structures in low Earth orbit

The anomalous plasma around spacecrafts in low Earth orbit represents the coma of an artificial comet. The plasma discharge is caused by an energetic disturbance of charged particles which were formerly in a state of equilibrium. The plasma can effect the passive and active radio frequency operation of large space antennas by inducing corona discharge or strong arcing in the antenna feeds. One such large space antenna is the 15-meter hoop column antenna which consists of a mesh membrane material (tricot knitted gold plated wire) reflector and carbon fiber tension cords. The atomic oxygen in the plasma discharge state can force the wire base metal particles through the gold lattice and oxydize the metal particles to build a Schottky-barrier contact at the point where the wires meet. This effect can cause strong deviations in the reflector performance in terms of antenna pattern and losses. Also, the carbon-fiber cords can experience a strength reduction of 30 percent over a 40-hour exposure time.

Blume, Hans-Juergen C.↗

Studies of plasma flow past Jupiter's satellite Io

We have investigated the interaction of Io, Jupiter's innermost Galilean satellite, with the Io plasma torus. The interaction of Io with the plasma surrounding it has been a subject of interest for almost 30 years, dating from the discovery by Bigg (1964) that radio emissions from the Jovian magnetosphere are controlled by Io's position. Since that time, both ground-based and spacecraft observations have shown that Io is a unique satellite that influences the Jovian magnetosphere in important ways. In particular, material from Io is a major source of plasma for the magnetosphere, and the energy that this plasma harnesses from Jupiter's co-rotating magnetic field is an important power source for the magnetosphere. It is apparent that the local interaction of the torus plasma with Io plays a key role in the formation, composition, and energetics of the Io torus; the interaction is also highly nonlinear. We have modeled this interaction using time-dependent three-dimensional magnetohydrodynamic (MHD) simulations. During this past year, we have used NASA support to develop a new MHD code to study the interaction. As part of the Galileo spacecraft's recent successful insertion into orbit around Jupiter, the spacecraft passed within 900 km of Io's surface. Our calculations have focused on using Galileo particles and fields data to examine a question that was not resolved by the Voyager observations: Does Io have an intrinsic magnetic field? In this progress summary, we describe our efforts on this problem to date.

Linker, Jon↗

CubeX: A Compact X-Ray Telescope Enables Both X-Ray Fluorescence Imaging Spectroscopy and Pulsar Timing Based Navigation

This paper describes the benefits of a miniaturized X-ray telescope payload in the context of a lunar mission. The first part describes the payload in detail, the second part summarizes a small satellite mission concept that utilizes its compact form factor and performance. The CubeX instrument can be used for both X-ray fluorescence (XRF) imaging spectroscopy and X-ray pulsar timing based navigation (XNAV). Using our recent technological advances in X-ray optics and sensors, CubeX combines high angular resolution (<1 arcminutes) Miniature Wolter-I X-ray optics (MiXO) with a common focal plane consisting of high spectral resolution (<150 eV at 1 keV) CMOS X-ray sensors and a high timing resolution (< 1 usec) SDD X-ray sensor. This novel combination of the instruments enables both XRF measurements and XNAV operations without moving parts. The high angular resolution of the MiXO opens a wide range of orbital configurations for observation. Given that performance, the instrument has unprecedented small volume (~1×1×6U), mass (<6 kg), and power (<9W) requirements and opens a wide range of applications for a variety of targets and missions including NEOs and Martian moons. In this paper we illustrate one potential application for a lunar mission concept: The elemental composition of the Moon holds keys to understanding the origin and evolution of both the Moon and the Earth. X-ray fluorescence (XRF), induced either by solar X-ray flux or energetic ions, carries decisive signatures of surface elemental composition. X-ray observations, therefore, give a unique, powerful diagnostic tool for remotely determining elemental abundances including major rock forming elements such as Mg, Al, Na, Si, Fe, and Ca. Through high-resolution XRF imaging spectroscopy, CubeX searches for small patches of elusive lower crust and mantle material excavated within and around impact craters. CubeX identifies regional compositional variations and allows straightforward comparison of elemental distributions with the surface topography from LRO and the gravity data from GRAIL. The elemental compositions of the lower crust and the mantle are sensitive to the conditions of the giant impact which led to the Moon's formation and the subsequent lunar magma ocean (LMO), and thus they are key missing pieces in understanding the formation and early evolution of the Moon. In between XRF observations, CubeX also leverages the technology of high resolution X-ray imaging and time series measurements to conduct XNAV operations and evaluate their performance. Deep space navigation is a critical issue for small planetary missions. XNAV can enable low-cost autonomous deep-space navigation, and has the potential to greatly assist, or even outperform, NASA's Deep Space Network (DSN) or ESA's European Space Tracking (ESTRACK). CubeX is designed to perform sequential observations of 3-4 millisecond pulsars (MSPs) to solve the spacecraft trajectory for absolute navigation, and explore the remote sensing capability of XNAV. In the presented mission concept, the Moon's relative proximity enables a straightforward evaluation of the XNAV performance through DSN.

x-ray spectroscopy↗

Additively manufactured metal energetic ligand precursors and combustion synthesis

Processes for tailoring the macroscopic shape, metallic composition, mechanical properties, and pore structure of nanoporous metal foams prepared through combustion synthesis via direct write 3D printing of metal energetic ligand precursor inks made with water and an organic thickening agent are disclosed. Such processes enable production of never before obtainable metal structures with hierarchical porosity, tailorable from the millimeter size regime to the nanometer size regime. Structures produced by these processes have numerous applications including, but not limited to, catalysts, heat exchangers, low density structural materials, biomedical implants, hydrogen storage medium, fuel cells, and batteries.

Tappan, Bryce↗

Influence of oxygen vacancies on the domain wall stability in BiFeO 3

Oxygen vacancy is the most common type of point defects in functional oxides, and it is known to have profound influence on their properties. This is particularly true for ferroelectric oxides since their interaction with ferroelectric polarization often dictates the ferroelectric responses. Here, we study the influence of the concentration of oxygen vacancies on the stability of ferroelectric domain walls (DWs) in BiFeO 3 , a material with a relatively narrow bandgap among all perovskite oxides, which enables strong interactions among electronic charge carriers, oxygen vacancies, and ferroelectric domains. It is found that the electronic charge carriers in the absence of oxygen vacancies have essentially no influence on the spatial polarization distribution of the DWs due to their low concentrations. Upon increasing the concentration of oxygen vacancies, charge-neutral DWs with an originally symmetric polarization distribution symmetric around the center of the wall can develop a strong asymmetry of the polarization field, which is mediated by the electrostatic interaction between polarization and electrons from the ionization of oxygen vacancies. Strongly charged head-to-head DWs that are unstable without oxygen vacancies can be energetically stabilized in the off-stoichiometric BiFeO 3–δ with δ ~ 0.02 where ionization of oxygen vacancies provides sufficient free electrons to compensate the bound charge at the wall. Our results delineate the electrostatic coupling of the ionic defects and the associated free electronic charge carriers with the bound charge in the vicinity of neutral and charged DWs in perovskite ferroelectrics.

36 MATERIALS SCIENCE↗

Regional energetic coupling of man and his environment: Data requirements

An energy analysis methodology was developed to serve as a rational basis for evaluating alternative regional management/use schemes. Human and natural systems are coupled and can be interpreted, using a common base of energy-flow analysis to evaluate past, present, and future states of regional integrated systems in the coastal zone and to provide the capability for rational selection of alternative patterns of resource use. Energy flows (or flows of dollars or materials converted to energy equivalents) are believed to be the basic factor in the organizations of all types of systems. An analysis example is provided of an estuarine subsystem of the Chesapeake Bay, and tabular listings of regional data needs are given. Current remote sensing capabilities were used to provide some of the necessary information.

Mihursky, J. A.↗

Changes in dislocation punching behavior due to hydrogen-seeded helium bubble growth in tungsten

The accumulation of gas atoms in tungsten is a topic of long-standing interest to the plasma-facing materials community due the metal's use as a divertor material in some tokamak fusion reactors. The nucleation and growth of He/H gas bubbles (along with their isotopes) can result from impinging fluxes of these gases which give rise to damage at the W divertor surface. The inclusion of He or H in W has been studied extensively by the community, finding that He bubbles modify the surface through periodic dislocation punching and bursting mechanisms while H bubbles impact the metal through plastic-strain induced material failure. However, the mechanisms which are present during the combined flux of both He and H is not well-studied atomistically. Motivated by this, an atomistic modeling study is conducted using molecular dynamics to assess the behavior of mixed concentration He:H bubbles in W. Here we find that the introduction of H into a growing He bubble results in a dramatic change in the nature and presence of dislocation loops which are typically generated via dislocation punching in over-pressurized He bubbles. Most notably, at high H concentrations, there is a switchover in energetic favorability from glissile 1/2<111> dislocations to sessile <100> dislocations. This thermodynamic crossover could imply a significant reduction in W surface morphology changes than with pure He bubbles and, additionally, we show this to have implications on the trapping of H in the bubbles and their associated dislocations.

36 MATERIALS SCIENCE↗

Formation of ion damage tracks

A new model is proposed to explain both localized damage regions and preferential etching of damage tracks caused by the passage of energetic ions in insulators. The formation of each region of extended defects is initiated by the Auger decay of a vacancy produced in an inner electronic shell of an atom of the insulator by an incident ion. This decay produces an intense source of ionization within a small volume around the decaying atom, which causes decomposition of the material in a manner similar to that observed in pulsed laser irradiation. The resulting chemical or crystalline modification of the material is the latent track, which can be preferentially etched due to its changed structure.

Tombrello, T. A.↗

Guiding the Way to Gamma-Ray Souces: X-Ray Studies of Supernova Remnants

Supernova remnants (SNRs) have long been suggested as a class of potential counterparts to unidentified gamma-ray sources. The mechanisms by which such gamma-rays can arise may include emission from a pulsar associated with a remnant, or a variety of processes associated with energetic particles accelerated by the SNR shock. Imaging and spectral observations in the X-ray band can be used to identify properties of the remnants that lead to gamma-ray emission, including the presence of pulsar-driven nebulae, nonthermal X-ray emission from the SNR shells, and the interaction of SNRs with dense surrounding material.

Slane, Patrick O.↗

Atomistic Modeling of Semiconductors: Si, C, and 3C-SiC

An ongoing task of the Computational Materials Group (CMG) at the NASA Glenn Research Center is to enhance the role of atomistic simulations based on quantum-approximate methods in the study of new materials and their properties. One of the main goals of the activity continues to be breaching limitations that arise from the natural balance between accuracy, range of application, and computational simplicity. Whether that balance can be maintained while breaking new ground depends on the methods available with a minimum of constraints and limitations for the study of the energetics of arbitrary systems. The main tool used in CMG research, the Bozzolo- Ferrante-Smith (BFS) method for alloys, has no inherent constraint in its formulation, a feature that has allowed for successful research on various topics. In this article, we report on the latest development of the CMG program, namely, the extension and application of the BFS method to compound semiconductors, a departure from our previous research based primarily on metallic alloys.

Bozzolo, Guillermo↗

Second‐ and Third‐Order Elastic Constants of Inert and Energetic Molecular Crystals From Density Functional Theory

Complete tensors of the second- and third-order elastic constants of the organic molecular crystals acetaminophen, pentaerythritol tetranitrate (PETN), cyclotrimethylene trinitramine (RDX), cyclotetramethylene tetranitramine (HMX), 1,1-diamino-2,2-dinitroethylene (FOX-7), hexanitrohexaazaisowurtzitane (CL-20), and erythritol tetranitrate (ETN) have been calculated using dispersion-corrected density functional theory. The sets of second- and third-order elastic constants are expected to provide a more accurate and reliable description of the behavior of these materials under nonhydrostatic loads than pressure- and volume-dependent second-order elastic constants. The tensors of second-order constants have been compared with experimental data and/or other calculations when possible, and with the exception of results for CL-20 from Brillouin scattering experiments, we find good agreement. The calculated third-order elastic constants of PETN are in very good agreement with the subset of third-order constants derived from experimental wave speed measurements. The elastic anisotropies of the crystals have been estimated using the universal elastic anisotropy index, which shows that the crystals fall into three groups with low anisotropy (PETN, RDX, and CL-20), moderate anisotropy (acetaminophen, HMX, and ETN), and high elastic anisotropy (FOX-7).

36 MATERIALS SCIENCE↗

Ferroelectric switching pathways and domain structure of SrBi 2 ⁢(Ta,Nb) 2 ⁢O 9 from first principles

Several families of layered perovskite oxide ferroelectrics exhibit a coupling between polarization and structural order parameters, such as octahedral rotation distortions. This coupling provides opportunities for novel electric field-based manipulation of material properties, and it also stabilizes complex domain patterns and domain-wall vortices. Among layered perovskites with such coupled orders, the Aurivillius-phase oxides SrBi 2 ⁢B 2 ⁢O 9 (B = Ta,Nb) are well-known for their excellent room-temperature ferroelectric performance. This work combines group theoretic analysis with density functional theory calculations to examine the ferroelectric switching processes of SrBi2⁢B2⁢O9. Low-energy two-step ferroelectric switching paths are identified, with polarization reversal facilitated by structural order-parameter rotations. Analysis of the domain structure reveals how the relative energetics of the coupled order parameters translates into a network of several distinct domain-wall types linked by domain-wall vortex structures. Comparisons are made between the ferroelectric switching and domain structure of SrBi 2 ⁢B 2 ⁢O 9 and those of the layered n = 2 Ruddlesden-Popper hybrid improper ferroelectrics. The results provide insight into how ferroelectric properties may be optimized by engineering the complex crystal structures of Aurivillius-phase oxides.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Structural Implications of Interfacial Hydrogen Bonding in Hydrated Wyoming-Montmorillonite Clay

Montmorillonite (MMT) clay - a layered porous nanomaterial used as seals in engineered waste containment barriers for spent nuclear fuel - adopts discrete hydration/swelling states depending upon surrounding water and ion activities and confining pressure. The structure of nanoconfined water and charge-balancing counterions in the clay mineral interlayers dictate the swelling and mechanical behavior of MMT, so a molecular model for this clay with high structural fidelity is required to accurately predict the reliability of long-term nuclear waste storage. Here, we present a molecular model for MMT that is based on high resolution transmission electron microscopy of Wyoming-MMT single crystals. Imaging data unambiguously show a cis-vacant arrangement of structural hydroxyl groups in the octahedral sheet, whereas existing molecular models assume a centrosymmetric trans-vacant configuration for MMT. Furthermore, using atomistic simulations, we find that the cis-vacant arrangement of structural hydroxyl groups significantly affects the structure of adsorbed water yielding a larger population of hydrogen bonds with bridging oxygens on the tetrahedral sheet and weak hydrogen bonding between the hydroxyl groups in the octahedral sheet and water in the clay mineral interlayers. As a result, water adsorbed in the interlayer is more "ice-like", with stronger ordering and lower density, although the diffusivity of the interlayer species is not significantly diminished. Our improved structural model for MMT provides insight into the energetics of water adsorption, which ultimately dictates its pore- to macro-scale swelling, transport, and fracture properties.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Tunable Metamaterials for Impact Mitigation

Traditional methods of shielding fragile goods and human tissues from impact energy rely on isotropic foam materials. The mechanical properties of these foams are inferior to an emerging class of metamaterials called plate lattices, which have predominantly been fabricated in simple 2.5-dimensional geometries using conventional methods that constrain the feasible design space. Here in this work, additive manufacturing is used to relax these constraints and realize plate lattice metamaterials with nontrivial, locally varying geometry. The limitations of traditional computer-aided design tools are circumvented and allow the simulation of complex buckling and collapse behaviors without a manual meshing step. By validating these simulations against experimental data from tests on fabricated samples, sweeping exploration of the plate lattice design space is enabled. Numerical and experimental tests demonstrate plate lattices absorb up to six times more impact energy at equivalent densities relative to foams and shield objects from impacts ten times more energetic while transmitting equivalent peak stresses. In contrast to previous investigations of plate lattice metamaterials, designs with nonuniform geometric prebuckling in the out-of-plane direction is explored and showed that these designs exhibit 10% higher energy absorption efficiency on average and 25% higher in the highest-performing design.

36 MATERIALS SCIENCE↗

A composite electrodynamic mechanism to reconcile spatiotemporally resolved exciton transport in quantum dot superlattices

Quantum dot (QD) solids are promising optoelectronic materials; further advancing their device functionality requires understanding their energy transport mechanisms. The commonly invoked near-field Förster resonance energy transfer (FRET) theory often underestimates the exciton hopping rate in QD solids, yet no consensus exists on the underlying cause. In response, we use time-resolved ultrafast stimulated emission depletion (STED) microscopy, an ultrafast transformation of STED to spatiotemporally resolve exciton diffusion in tellurium-doped cadmium selenide–core/cadmium sulfide–shell QD superlattices. We measure the concomitant time-resolved exciton energy decay due to excitons sampling a heterogeneous energetic landscape within the superlattice. The heterogeneity is quantified by single-particle emission spectroscopy. This powerful multimodal set of observables provides sufficient constraints on a kinetic Monte Carlo simulation of exciton transport to elucidate a composite transport mechanism that includes both near-field FRET and previously neglected far-field emission/reabsorption contributions. Uncovering this mechanism offers a much-needed unified framework in which to characterize transport in QD solids and additional principles for device design.

36 MATERIALS SCIENCE↗