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All sourcesNASA NTRSDOE OSTI
NASA NTRS1985

Calculation of recoil implantation profiles using known range statistics

A method has been developed to calculate the depth distribution of recoil atoms that result from ion implantation onto a substrate covered with a thin surface layer. The calculation includes first order recoils considering projected range straggles, and lateral straggles of recoils but neglecting lateral straggles of projectiles. Projectile range distributions at intermediate energies in the surface layer are deduced from look-up tables of known range statistics. A great saving of computing time and human effort is thus attained in comparison with existing procedures. The method is used to calculate recoil profiles of oxygen from implantation of arsenic through SiO2 and of nitrogen from implantation of phosphorus through Si3N4 films on silicon. The calculated recoil profiles are in good agreement with results obtained by other investigators using the Boltzmann transport equation and they also compare very well with available experimental results in the literature. The deviation between calculated and experimental results is discussed in relation to lateral straggles. From this discussion, a range of surface layer thickness for which the method applies is recommended.

Fung, C. D.↗
NASA NTRS1989

Ultra-sensitive inertial sensors via neutral-atom interferometry

Upon looking at the various colossal interferometers, etc., discussed at this conference to test gravitational theory, one cannot avoid feeling that easier approaches exist. The use of low velocity, neutral atom matter waves in place of electromagnetic waves in sensitive inertial interferometer configurations is proposed. For applications, spacecraft experiments to sense a drag-free condition, to measure the Lense-Thirring precession, to measure the gravitomagnetic effect and/or the earth's geopotential (depending on altitude), and to detect long period gravitational waves are considered. Also, a terrestrial precision test of the equivalence principle on spin polarized atoms, capable of detecting effects of the 5th force is considered. While the ideas described herein are preliminary, the orders of magnitude are sufficiently tantalizing to warrant further study. Although existing proposed designs may be adequate for some of these experiments, the use of matter-wave interferometry offers reduced complexity and cost, and an absence of cryogenics.

Clauser, John F.↗
NASA NTRS1990

Particle radiation near the orbit of the Vacuum Wake Shield

The particle populations that are expected to inflict the most damage on thin film materials grown on the vacuum Wake Shield Facility (WSF) are ions and energetic neutral atoms with energies in the range of 100 eV to 20 keV. The production of films that have an order of magnitude fewer defects than are now available requires that the 1-keV particle flux be kept lower than 1000 particles/(sq cm s sr keV) (assuming a reasonable spectral shape). WSF will be flown on orbits with an inclination of 28 deg at altitudes of 300-700 km. Because of the background counting rate produced by the about 100 MeV trapped protons in the inner belt, obtaining accurate measurements of the particles of interest is very difficult. The quiet-time background fluxes of the relevant particles are not presently known. At times of magnetic activity, fluxes of 0.1-17 keV O(+) ions as great as 10 million ions/(sq cm s sr keV) have been observed flowing out of the ionosphere at these latitudes. It appears that instrumentation for detailed assessment is essential for the proof-of-concept flight(s) and that real-time monitoring of low-energy ion and energetic neutral radiation will be required for the production flights.

Bering, Edgar A., III↗
NASA NTRS1994

The Fraternal Twins of Quartet O4(+)

Eleven stationary geometries of quartet O4(+) have been studied by ab initio methods. The geometries were optimized at the Complete Active Space Self-Consistent Field (CASSCF) level of theory and the energies were calculated by the multiconfigurational second order pertubation method (CASPT2), using Double-Zeta Plus polarization (DZP), Triple-Zeta Plus Double Polarization (TZ2P), average Atomic Natural Orbital (ANO) (5s4p2d) and average ANO (6s5p3d2f) basis sets. The rectangular and trans-planar structures are found to be the most stable, with an energy barrier to conversion between the two at the threshold of dissociation. Both have a delocalized hole and are stable relative to separated 02 and 02(+)by 11.0 and 11.5 kcal/mol for the rectangular and the 2 trans-planar structure, respectively, compared with the experimentally deduced energy in the range of 9.2 to 10.8 kcal/mol. The adiabatic ionization potentials of 04 and 02 are computed to be 11.67 and 12.21 eV, while experimental values are 11.66 and 12.07 eV, respectively. The vibrational frequencies have been computed for all degrees of freedom at the CASSCF level of theory. Symmetry breaking is found to be a particular problem in the computation of the antisymmetric stretch frequency for the delocalized structures at the CASSCF level of theory. Attempts to rectify these problems using the restricted active space self-consistent field (RASSCF) method leads to additional difficulties, but further analysis yields insight into the symmetry breaking and problems with earlier calculations. Finally, a nonorthogonal configuration interaction (CI) calculation based on the interaction of localized CASSCF wave functions using the Complete Active Space State Interation (CASSI) method leads to a balanced treatment of the antisymmetric stretch which is free from symmetry breaking. The study explains the four most prominent absorption frequencies observed in the partially unassigned IR spectrum of O4(+) isolated in solid neon as the antisymmetric OO stretch, and the combination band of the symmetric and antisymmetric 00 stretch of both the rectangular and trans-planar structures.

Lindh, Roland↗
NASA NTRS1998

Theoretical Studies of Important Processes in Planetary and Comet Atmospheres

Using theoretical quantum chemical calculations, I have successfully described the dissociative recombination (DR) of O2(+) leading to the excited S-1 state of atomic oxygen, the upper state of the well known green line emission. The process is described by O2(+) + e(-) yields O(S-1)) + O(D-1) (1) where e(-) is an electron and the product oxygen atoms are both excited. This process is important in the atmospheres of Venus, Mars and Earth. I have shown in prior calculations that only one repulsive potential curve of O2, f(sup l)Sigma(sub u, sup +) can generate O(S-1) from DR of the lowest vibrational levels of O2(+). However, in the prior results, the calculated quantum yield (i.e. the number of O(S-1) atoms produced for every two product atoms) from the O2(+) v = 0 level was smaller than the laboratory and atmospheric measurements by more than an order of magnitude. Including only direct recombination, the calculated quantum yield for O(S-1) is only 0.0016. In a calculation that accounts for both direct and indirect recombination, the quantum yield is 0.0012. The range of experimentally determined quantum yields is between 0.01 and 0.23. Because of this large difference between the theoretical and experimental quantum yields, it was thought for some time that the ionospheric and laboratory O2(+) must be vibrationally excited since for excited levels, theory gave quantum yields that are similar to experimental yields. It was also suggested that some other process was generating O(S-1) but none could be identified. Under current NASA support, I have found that reaction (1) proceeds via an unusual mechanism. The f(sup 1)Sigma(sub u, sup,+) state does not cross the ion between the turning points of the v = 0 level of the O2(+) ground state. The lack of a favorable crossing leads to a very small calculated DR rate coefficient. However, this mechanism assumes that initial electron capture must occur into the repulsive state that leads to )(S-1). Instead, I have found that initial electron capture occurs mostly into the B(sup 3)Sigma(sup u, sub -) state which crosses the ion between the turning points of the v = 0 ion level and has a large DR rate coefficient. The B state dissociates to O(D-1) and )(P-3). After capture, some of the flux is transferred to the f(sup 1)Sigma(sup u, sub +) state via symmetry mixed intermediate Rydberg states. The neutral Rydberg states are a mixture of Sigma(sub u, sup +)-1 and Sigma(sub u, sup -)-3 symmetry.

Guberman, Steven L.↗
NASA NTRS1997

Carbon dioxide in the atmosphere: isotopic exchange with ozone and its use as a tracer in the middle atmosphere

Atmospheric heavy ozone is enriched in the isotopes 18O and 17O. The magnitude of this enhancement, of the order of 100%, is very large compared with that commonly known in atmospheric chemistry and geochemistry. The heavy oxygen atom in heavy ozone is therefore useful as a tracer of chemical species and pathways that involve ozone or its derived products. As a test of the isotopic exchange reactions, we successfully carry out a series of numerical experiments to simulate the results of the laboratory experiments performed by Wen and Thiemens [1993] on ozone and CO2. A small discrepancy between the experimental and the model values for 17O exchange is also revealed. The results are used to compute the magnitude of isotopic exchange between ozone and carbon dioxide via the excited atom O(1D) in the middle atmosphere. The model for 18O is in good agreement with the observed values.

NASA Discipline Exobiology↗
NASA NTRS2003

Development of a Thin Film Solar Cell Interconnect for the Powersphere Concept

Progressive development of microsatellite technologies has resulted in increased demand for lightweight electrical power subsystems including solar arrays. The use of thin film photovoltaics has been recognized as a key solution to meet the power needs. The lightweight cells can generate sufficient power and still meet critical mass requirements. Commercially available solar cells produced on lightweight substrates are being studied as an option to fulfill the power needs. The commercially available solar cells are relatively inexpensive and have a high payoff potential. Commercially available thin film solar cells are primarily being produced for terrestrial applications. The need to convert the solar cell from a terrestrial to a space compatible application is the primary challenge. Solar cell contacts, grids and interconnects need to be designed to be atomic oxygen resistant and withstand rapid thermal cycling environments. A mechanically robust solar cell interconnect is also required in order to withstand handling during fabrication and survive during launch. The need to produce the solar cell interconnects has been identified as a primary goal of the Powersphere program and is the topic of this paper. Details of the trade study leading to the final design involving the solar cell wrap around contact, flex blanket, welding process, and frame will be presented at the conference.

Simburger, Edward J.↗
NASA NTRS2011

Wind and Temperature Spectrometry of the Upper Atmosphere in Low-Earth Orbit

Wind and Temperature Spectrometry (WATS) is a new approach to measure the full wind vector, temperature, and relative densities of major neutral species in the Earth's thermosphere. The method uses an energy-angle spectrometer moving through the tenuous upper atmosphere to measure directly the angular and energy distributions of the air stream that enters the spectrometer. The angular distribution gives the direction of the total velocity of the air entering the spectrometer, and the energy distribution gives the magnitude of the total velocity. The wind velocity vector is uniquely determined since the measured total velocity depends on the wind vector and the orbiting velocity vector. The orbiting spectrometer moves supersonically, Mach 8 or greater, through the air and must point within a few degrees of its orbital velocity vector (the ram direction). Pointing knowledge is critical; for example, pointing errors 0.1 lead to errors of about 10 m/s in the wind. The WATS method may also be applied without modification to measure the ion-drift vector, ion temperature, and relative ion densities of major ionic species in the ionosphere. In such an application it may be called IDTS: Ion-Drift Temperature Spectrometry. A spectrometer-based coordinate system with one axis instantaneously pointing along the ram direction makes it possible to transform the Maxwellian velocity distribution of the air molecules to a Maxwellian energy-angle distribution for the molecular flux entering the spectrometer. This implementation of WATS is called the gas kinetic method (GKM) because it is applied to the case of the Maxwellian distribution. The WATS method follows from the recognition that in a supersonic platform moving at 8,000 m/s, the measurement of small wind velocities in the air on the order of a few 100 m/s and less requires precise knowledge of the angle of incidence of the neutral atoms and molecules. The same is true for the case of ion-drift measurements. WATS also provides a general approach that can obtain non-equilibrium distributions as may exist in the upper regions of the thermosphere, above 500 km and into the exosphere. Finally, WATS serves as a mass spectrometer, with very low mass resolution of roughly 1 part in 3, but easily separating atomic oxygen from molecular nitrogen.

Herrero, Federico↗
NASA NTRS2015

Secured Optical Communications Using Quantum Entangled Two-Photon Transparency Modulation

A system and method is disclosed wherein optical signals are coded in a transmitter by tuning or modulating the interbeam delay time (which modulates the fourth-order coherence) between pairs of entangled photons. The photon pairs are either absorbed or not absorbed (transparent) by an atomic or molecular fluorescer in a receiver, depending on the inter-beam delay that is introduced in the entangled photon pairs. Upon the absorption, corresponding fluorescent optical emissions follow at a certain wavelength, which are then detected by a photon detector. The advantage of the disclosed system is that it eliminates a need of a coincidence counter to realize the entanglement-based secure optical communications because the absorber acts as a coincidence counter for entangled photon pairs.

Kojima, Jun↗
NASA NTRS1992

Space environmental effects on LDEF low Earth orbit exposed graphite reinforced polymer matrix composites

The Long Duration Exposure Facility (LDEF) was deployed on April 7, 1984 in low earth orbit (LEO) at an altitude of 482 kilometers. On board experiments experienced the harsh LEO environment including atomic oxygen (AO), ultraviolet radiation (UV), and thermal cycling. During the 5.8 year mission, the LDEF orbit decayed to 340 kilometers where significantly higher AO concentrations exist. LDEF was retrieved on January 12, 1990 from this orbit. One experiment on board LDEF was M0003, Space Effects on Spacecraft Materials. As a subset of M0003 nearly 500 samples of polymer, metal, and glass matrix composites were flown as the Advanced Composites Experiment M0003-10. The Advanced Composites Experiment is a joint effort between government and industry with the Aerospace Corporation serving as the experiment integrator. A portion of the graphite reinforced polymer matrix composites were furnished by the Boeing Defense and Space Group, Seattle, Washington. Test results and discussions for the Boeing portion of M0003-10 are presented. Experiment and specimen location on the LDEF are presented along with a quantitative summary of the pertinent exposure conditions. Matrix materials selected for the test were epoxy, polysulfone, and polyimide. These composite materials were selected due to their suitability for high performance structural capability in spacecraft applications. Graphite reinforced polymer matrix composites offer higher strength to weight ratios along with excellent dimensional stability. The Boeing space exposed and corresponding ground control composite specimens were subjected to post flight mechanical, chemical, and physical testing in order to determine any changes in critical properties and performance characteristics. Among the more significant findings are the erosive effect of atomic oxygen on leading edge exposed specimens and microcracking in non-unidirectionally reinforced flight specimens.

George, Pete↗
DOE OSTI2022

Strongly anisotropic electronic and magnetic structures in oxide dichlorides RuOCl 2 and OsOCl 2

The van der Waals oxide dichlorides MOX 2 (M=V, Ta, Nb, Ru, and Os; X=halogen element), with different electronic densities, are attracting considerable attention. Ferroelectricity, spin-singlet formation, and orbital-selective Peierls phases were reported in this family with d 1 or d 2 electronic configurations, all believed to be caused by the strongly anisotropic electronic orbital degree of freedom. Here, using density functional theory and density matrix renormalization group methods, we investigate the electronic and magnetic properties of RuOCl 2 and OsOCl 2 with d 4 electronic configurations. Different from a previous study using VOI 2 with d 1 configuration, these systems with 4d4 or 5d4 do not exhibit a ferroelectric instability along the a axis. Due to the fully occupied dxy orbital in RuOCl 2 and OsOCl 2 , the Peierls instability distortion disappears along the b axis, leading to an undistorted Immm phase (No. 71). Furthermore, we observe strongly anisotropic electronic and magnetic structures along the a axis. For this reason, the materials of our focus can be regarded as “effective one-dimensional” systems even when they apparently have a dominant two-dimensional lattice geometry. The large crystal-field splitting energy (between dxz/yz and dxy orbitals) and large hopping between nearest-neighbor Ru and Os atoms suppresses the J = 0 singlet state in MOCl 2 (M=Ru or Os) with electronic density n = 4, resulting in a spin-1 system. Moreover, we find staggered antiferromagnetic order with π wave vector along the M-O chain direction (a axis) while the magnetic coupling along the b axis is weak. Based on Wannier functions from first-principles calculations, we calculated the relevant hopping amplitudes and crystal-field splitting energies of the t 2g orbitals for the Os atoms to construct a multiorbital Hubbard model for the M-O chains. Staggered AFM with ↑|-|↓-↑|-|↓ spin structure dominates in our density matrix renormalization group calculations, in agreement with density functional theory calculations. Our results for RuOCl 2 and OsOCl 2 provide guidance to experimentalists and theorists working on this interesting family of oxide dichlorides.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Combined density functional theory/kinetic Monte Carlo investigation of surface morphology during cycling of Li-Cu electrodes

In this work, we employed a combined density functional theory and kinetic Monte Carlo approach in order to investigate the nanoscale behavior of lithium stripping and plating on lithium-copper nanoalloys. Density functional theory calculations were used to develop an atom-by-atom understanding of the nucleation behavior of lithium on copper surfaces with different surface morphologies. We found that nanometric pits resulted in significantly more favorable lithium deposition when compared to pristine or lightly-defective Cu surfaces, which is in agreement with previous experimental studies. We then used density functional theory and constrained ab initio molecular dynamics to develop interaction and reaction parameters for a larger-scale kinetic Monte Carlo model in order to provide insight into the stripping and plating behavior of nanostructured Li-Cu nanoalloy anodes. Substantial losses in capacity and strong indications of morphological change were observed for a wide range of Cu:Li ratios over 100 cycles. We observed a complex relationship between the nanoparticle composition and the properties of the formed solid-electrolyte interphase.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1987

High temperature radiator materials for applications in the low Earth orbital environment

Radiators must be constructed of materials which have high emittance in order to efficiently radiate heat from high temperature space power systems. In addition, if these radiators are to be used for applications in the low Earth orbital environment, they must not be detrimentally affected by exposure to atomic oxygen. Four materials selected as candidate radiator materials (304 stainless steel, copper, titanium-6% aluminum-4% vanadium (Ti-6%Al-4%V), and niobium-1% zirconium (Nb-1%Zr)) were surface modified by acid etching, heat treating, abrading, sputter texturing, electrochemical etching, and combinations of the above in order to improve their emittance. Combination treatment techniques with heat treating as the second treatment provided about a factor of two improvement in emittance for 304 stainless steel, Ti-6%Al-4%V, and Nb-1%Zr. A factor of three improvement in emittance occurred for discharge chamber sputter textured copper. Exposure to atomic oxygen in an RF plasma asher did not significantly change the emittance of those samples that had been heat treated as part of their texturing process. An evaluation of oxygen penetration is needed to understand how oxidation affects the mechanical properties of these materials when heat treated.

Rutledge, Sharon K.↗
DOE OSTI2022

Local Atomic Configuration in Pristine and A-Site Doped Silver Niobate Perovskite Antiferroelectrics

Antiferroelectrics have attracted increasing research interests in recent years due to both their great potential in energy storage applications and intriguing structural characteristics. However, the links between the electrical properties and structural characteristics of distorted perovskite antiferroelectrics are yet to be fully deciphered. Here, we adopt local-structure methods to elucidate the nanoscale atomic structure of AgNbO3-based antiferroelectrics and their structural evolution upon La doping. The local structural features including interatomic distance distributions and atomic displacements have been analyzed using neutron small-box pair distribution function (PDF) refinement in conjunction with large-box Reverse Monte Carlo modelling. Our results highlight the correlation of cation displacements in AgNbO 3 and its disruption by the incorporation of La, apparently in corroboration with the observed anomalous dielectric properties. Spatial ordering of cation vacancies is observed in La-doped AgNbO 3 samples, which coordinates with oxygen octahedral tilting to relieve lattice strain. These results provide renewed insights into the atomic structure and antiferroelectric phase instabilities of AgNbO 3 and relevant perovskite materials, further lending versatile opportunities for enhancing their functionalities.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Ordering in liquid and its heredity impact on phase transformation of Mg-Al-Ca alloys

It is a long-sought goal to achieve desired mechanical properties through tailoring phase formation in alloys, especially for complicated multi-phase alloys. In fact, unveiling nucleation of competitive crystalline phases during solidification hinges on the nature of liquid. Here we employ ab initio molecular dynamics simulations (AIMD) to reveal liquid configuration of the Mg-Al-Ca alloys and explore its effect on the transformation of Ca-containing Laves phase from Al 2 Ca to Mg 2 Ca with increasing Ca/Al ratio (r Ca/Al ). There is structural similarity between liquid and crystalline phase in terms of the local arrangement environment, and the connection schemes of polyhedras. The forming signature of Mg 2 Ca, as hinted by the topological and chemical short-range order originating from liquid, ascends monotonically with increasing r Ca/Al . However, Al 2 Ca crystal-like order increase at first and then decrease at the crossover of r Ca/Al = 0.74, corresponding to experimental composition of phase transition from Al 2 Ca to Mg 2 Ca. The origin of phase transformation across different compositions lies in the dense packing of atomic configurations and preferential bonding of chemical species in both liquid and solid. The present finding provides a feasible scenario for manipulating phase formation to achieve high performance alloys by tailoring the crystal-like order in liquid.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Spin Squeezing as a Probe of Emergent Quantum Orders

Nuclear magnetic resonance (NMR) experiments can reveal local properties in materials, but are often limited by the low signal-to-noise ratio. Spin squeezed states have an improved resolution below the Heisenberg limit in one of the spin components, and have been extensively used to improve the sensitivity of atomic clocks, for example [1]. Interacting and entangled spin ensembles with non-linear coupling are a natural candidate for implementing squeezing. Furthermore, we propose measurement of the spin-squeezing parameter that itself can act as a local probe of emergent orders in quantum materials. In particular, we demonstrate how to investigate an anisotropic electric field gradient via its coupling to the nuclear quadrupole moment. While squeezed spin states are pure, the squeezing parameter can be estimated for both pure and mixed states. We evaluate the range of fields and temperatures for which a thermal-equilibrium state is sufficient to improve the resolution in an NMR experiment and probe relevant parameters of the quadrupole Hamiltonian, including its anisotropy.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Effect of stoichiometry and hydration level on water domain size and transport in poly(aryl piperidinium) alkaline anion-exchange membranes

Alkaline water electrolysis holds promise in decarbonizing the global economy by enabling renewable hydrogen production with non-precious group metal catalysts. Anion exchange membranes are an important component of alkaline water electrolyzers and would ideally be durable while allowing for high hydroxide conductivity. The poly(aryl piperidinium) (PAP) class of polymers has attracted recent interest due to their good mechanical robustness and high ionic conductivity. Here, in this work, we perform atomistic molecular dynamics (MD) simulations of several PAP polymers at experimentally relevant hydration levels and polymer ion exchange capacities (IECs) to gain nanoscale insight into their properties and to help elucidate the trade-offs that result from tuning the IECs through the polymer stoichiometry. Our MD-predicted macroscopic polymer properties were found to be in good agreement with experimentally available polymer swelling ratios, water-occupied volumes, X-ray scattering, and ionic conductivities. The models show that for hydration levels greater than 8H 2 O per cation a single water cluster will form that percolates through the system. The growth in water cluster size results in large polymer swelling, the creation of larger channels with widths of 7 Å or larger, and nanophase separation between the hydrophilic domains and the polymer with characteristic length scales of approximately 20–30 Å. The experimentally observed lack of a strong X-ray scattering peak at low wavevectors can be explained by a cancellation between the polymer-polymer/water-water and polymer-water correlations and not a loss in nanophase separation. The overlap in coordination environments of the hydroxide oxygen and polymer nitrogen atoms implies that vehicular diffusion between cationic groups could play a role in hydroxide transport. The polymers' hydroxide and water diffusion constants increase by approximately an order of magnitude between hydration levels of 8 and 20H 2 O per cation. However, there are diminishing returns in hydroxide diffusion constant once the IEC exceeds 2.4 meq/g.

08 HYDROGEN↗
DOE OSTI2021

Discrete Time-Crystalline Order Enabled by Quantum Many-Body Scars: Entanglement Steering via Periodic Driving

The control of many-body quantum dynamics in complex systems is a key challenge in the quest to reliably produce and manipulate large-scale quantum entangled states. Recently, quench experiments in Rydberg atom arrays [Bluvstein et al. Science 371, 1355 (2021)] demonstrated that coherent revivals associated with quantum many-body scars can be stabilized by periodic driving, generating stable subharmonic responses over a wide parameter regime. We analyze a simple, related model where these phenomena originate from spatiotemporal ordering in an effective Floquet unitary, corresponding to discrete time-crystalline behavior in a prethermal regime. Unlike conventional discrete time crystals, the subharmonic response exists only for Néel-like initial states, associated with quantum scars. We predict robustness to perturbations and identify emergent timescales that could be observed in future experiments. Our results suggest a route to controlling entanglement in interacting quantum systems by combining periodic driving with many-body scars.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗