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At least 1,117 records · Page 62

A Review of Antenna Technologies for Future NASA Exploration Missions

NASA's plans for the manned exploration of the Moon and Mars will rely heavily on the development of a reliable communications infrastructure from planetary surface-to-surface, surface-to-orbit and back to Earth. Future missions will thus focus not only on gathering scientific data, but also on the formation of the communications network. In either case, unique requirements become imposed on the antenna technologies necessary to accomplish these tasks. For example, proximity (i.e., short distance) surface activity applications such as robotic rovers, human extravehicular activities (EVA), and probes will require small size, lightweight, low power, multi-functionality, and robustness for the antenna elements being considered. In contrast, trunk-line communications to a centralized habitat on the surface and back to Earth (e.g., relays, satellites, and landers) will necessitate high gain, low mass antennas such as novel inflatable/deployable antennas. Likewise, the plethora of low to high data rate services desired to guarantee the safety and quality of mission data for robotic and human exploration will place additional demands on the technology. Over the last few years, NASA Glenn Research Center has been heavily involved in the development and evaluation of candidate antenna technologies with the potential for meeting the aforementioned requirements. These technologies range from electrically small antennas to phased arrays and large inflatable antenna structures. A summary of these efforts will be discussed in this paper. NASA planned activities under the Exploration Vision as they pertain to the communications architecture for the Lunar and Martian scenarios will be discussed, with emphasis on the desirable qualities of potential antenna element designs for envisioned communications assets. Identified frequency allocations for the Lunar and Martian surfaces, as well as asset-specific data services will be described to develop a foundation for viable antenna technologies which might address these requirements and help guide future technology development decisions.

Miranda, Felix A.↗

A Review of Antenna Technologies for Future NASA Exploration Missions

NASA s plans for the manned exploration of the Moon and Mars will rely heavily on the development of a reliable communications infrastructure from planetary surface-to-surface, surface-to-orbit and back to Earth. Future missions will thus focus not only on gathering scientific data, but also on the formation of the communications network. In either case, unique requirements become imposed on the antenna technologies necessary to accomplish these tasks. For example, proximity (i.e., short distance) surface activity applications such as robotic rovers, human extravehicular activities (EVA), and probes will require small size, lightweight, low power, multi-functionality, and robustness for the antenna elements being considered. In contrast, trunk-line communications to a centralized habitat on the surface and back to Earth (e.g., relays, satellites, and landers) will necessitate high gain, low mass antennas such as novel inflatable/deployable antennas. Likewise, the plethora of low to high data rate services desired to guarantee the safety and quality of mission data for robotic and human exploration will place additional demands on the technology. Over the last few years, NASA Glenn Research Center has been heavily involved in the development and evaluation of candidate antenna technologies with the potential for meeting the aforementioned requirements. These technologies range from electrically small antennas to phased arrays and large inflatable antenna structures. A summary of these efforts will be discussed in this paper. NASA planned activities under the Exploration Vision as they pertain to the communications architecture for the Lunar and Martian scenarios will be discussed, with emphasis on the desirable qualities of potential antenna element designs for envisioned communications assets. Identified frequency allocations for the Lunar and Martian surfaces, as well as asset-specific data services will be described to develop a foundation for viable antenna technologies which might address these requirements and help guide future technology development decisions

Miranda, Felix A.↗

Chronic recording of regenerating VIIIth nerve axons with a sieve electrode

A micromachined silicon substrate sieve electrode was implanted within transected toadfish (Opsanus tau) otolith nerves. High fidelity, single unit neural activity was recorded from seven alert and unrestrained fish 30 to 60 days after implantation. Fibrous coatings of genetically engineered bioactive protein polymers and nerve guide tubes increased the number of axons regenerating through the electrode pores when compared with controls. Sieve electrodes have potential as permanent interfaces to the nervous system and to bridge missing connections between severed or damaged nerves and muscles. Recorded impulses might also be amplified and used to control prosthetic devices.

NASA Discipline Neuroscience↗

EASE/ACCESS ground processing at Kennedy Space Center

The Kennedy Space Center (KSC) Payload Management and Operations Directorate is responsible for the processing of Space Shuttle payloads. The KSC responsibilities begin prior to hardware arrival at the launch site and extend until the experiments are returned to the investigators after the flight. The KSC involvement with the integration and checkout of payloads begins with participation in experiment, Mission Peculiar Equipment (MPE), and integrated payload design reviews. This involvement also includes participation in assembly and testing of flight hardware at the appropriate design center, university, or private corporation. Once the hardware arrives at the launch site, KSC personnel install the experiments and MPE onto a carrier in the Operations and Checkout (O & C) building. Following integration, the payload is functionally tested and then installed into the orbiter. After the mission, the payload is removed from the orbiter, deintegrated in the O & C building, and the experiments are turned over to the mission manager. One of the many payloads process at KSC consisted of two space construction experiments: the Experimental Assembly of Structures in Extravehicular Activity (EASE) and the Assembly Concept for Construction of Erectable Space Structures (ACCESS). The details of EASE/ACCESS integration, testing, and deintegration are addressed and how this mission can serve as a guide for future space construction payloads is discussed.

Moates, Deborah J.↗

Research and technology, 1987

Three broad goals were presented by NASA as a guide to meet the challenges of the future: to advance scientific knowledge of the planet Earth, the solar system, and the universe; to expand human presence beyond the Earth into the solar system; and to strengthen aeronautics research and technology. Near-term and new-generation space transportation and propulsion systems are being analyzed that will assure the nation access to and presence in space. Other key advanced studies include large astronomical observatories, space platforms, scientific and commercial payloads, and systems to enhance operations in Earth orbit. Longer-range studies include systems that would allow humans to explore the Moon and Mars during the next century. Research programs, both to support the many space missions studied or managed by the Center and to advance scientific knowledge in selected areas, involve work in the areas of atmospheric science, earth science, space science (including astrophysics and solar, magnetospheric, and atomic physics), and low-gravity science. Programs and experiment design for flights on the Space Station, free-flying satellites, and the Space Shuttle are being planned. To maintain a leadership position in technology, continued advances in liquid and solid propellant engines, materials and processes; electronic, structural, and thermal investigations; and environmental control are required. Progress during the fiscal year 1987 is discussed.

Source record↗

SRG110 Stirling Generator Dynamic Simulator Vibration Test Results and Analysis Correlation

The U.S. Department of Energy (DOE), Lockheed Martin (LM), and NASA Glenn Research Center (GRC) have been developing the Stirling Radioisotope Generator (SRG110) for use as a power system for space science missions. The launch environment enveloping potential missions results in a random input spectrum that is significantly higher than historical radioisotope power system (RPS) launch levels and is a challenge for designers. Analysis presented in prior work predicted that tailoring the compliance at the generator-spacecraft interface reduced the dynamic response of the system thereby allowing higher launch load input levels and expanding the range of potential generator missions. To confirm analytical predictions, a dynamic simulator representing the generator structure, Stirling convertors and heat sources were designed and built for testing with and without a compliant interface. Finite element analysis was performed to guide the generator simulator and compliant interface design so that test modes and frequencies were representative of the SRG110 generator. This paper presents the dynamic simulator design, the test setup and methodology, test article modes and frequencies and dynamic responses, and post-test analysis results. With the compliant interface, component responses to an input environment exceeding the SRG110 qualification level spectrum were all within design allowables. Post-test analysis included finite element model tuning to match test frequencies and random response analysis using the test input spectrum. Analytical results were in good overall agreement with the test results and confirmed previous predictions that the SRG110 power system may be considered for a broad range of potential missions, including those with demanding launch environments.

Lewandowski, Edward J.↗

The Genesis Mission: Contamination Control and Curation

The Genesis mission, launched in August 2001, is collecting samples of the solar wind and will return to Earth in 2004. Genesis can be viewed as the most fundamental of NASA's sample return missions because it is expected to provide insight into the initial elemental and isotopic composition of the solar nebula from which all other planetary objects formed. The data from this mission will have a large impact on understanding the origins and diversity of planetary materials. The collectors consist of clean, pure materials into which the solar wind will imbed. Science and engineering issues such as bulk purity, cleanliness, retention of solar wind, and ability to withstand launch and entry drove material choices. Most of the collector materials are installed on array frames that are deployed from a clean science canister. Two of the arrays are continuously exposed for collecting the bulk solar wind; the other three are only exposed during specific solar wind regimes as measured by ion and electron monitors. Other materials are housed as targets at the focal point of an electrostatic mirror, or "concentrator", designed to enhance the flux of specific solar wind species. Johnson Space Center (JSC) has two principal responsibilities for the Genesis mission: contamination control and curation. Precise and accurate measurements of the composition of the solar atoms require that the collector materials be extremely clean and well characterized before launch and during the mission. Early involvement of JSC curation personnel in concept development resulted in a mission designed to minimize contaminants from the spacecraft and operations. A major goal of the Genesis mission is to provide a reservoir of materials for the 21 51 century. When the collector materials are returned to Earth, they must be handled in a clean manner and their condition well documented. Information gained in preliminary examination of the arrays and detailed surveys of each collector will be used to guide sample allocations to the scientific community. Samples allocated for analysis are likely to be small sections of individual collectors, therefore subdividing the materials must take place in a clean, well characterized way. A major focus of current research at JSC includes identifying and characterizing the contamination, waste, and alteration of the sample when using different subdividing, transport, and storage techniques and developing protocols for reducing their impact on the scientific integrity of the mission.

Stansbery, E. K.↗

High-Order Methods in NASA’s Next Generation of Computational Fluid Dynamics Tools

The missions of the National Aeronautics and Space Administration (NASA) routinely produce unique requirements and challenges for development and application of Computational Fluid Dynamics (CFD) methods. NASA presently embodies four distinct Mission Directorates: Aeronautics Research, Exploration Systems, Science, and Space Operations. These missions generate requirements for systems that operate in a wide variety of environments. They range from the high-speed flight of aerodynamically optimized vehicles operating in the earth’s atmosphere to spacecraft designed for missions that don’t favor aerodynamic optimization, some operating in the atmosphere of planets and planetary moons such as Mars and Venus or Saturn’s moon Titan. Systems supporting these vehicles, such as rocket and jet propulsion, reaction control systems, fluid and thermal transfer systems, etc. can also generate their own unique set of flow phenomena that challenge today’s CFD methodology. Through the NASA Engineering and Safety Center (NESC), NASA annually conducts state-of-the-discipline assessments in fifteen distinct engineering disciplines. These assessments are performed by the NASA Technical Fellows that lead Technical Discipline Teams (TDT) of recognized experts in these fifteen areas. In the Aerosciences discipline, three topics have been identified as the top challenges for the discipline: aero-plume interaction prediction, unsteady separated flows, and aerothermodynamic prediction. These challenge areas are defined by the Agency’s high-risk projects and problems on which the NESC is requested to perform independent testing, analysis, and assessments. When viewed as a whole, these tests, analyses, and assessments provide a clear view of the recurring technical challenges facing Agency engineers and researchers and can be used to guide future research and technology development. The present state-of-the-art in the application of CFD at NASA is the use of Reynolds-Averaged Navier- Stokes (RANS) solvers, primarily executed in a steady-state mode of operation. In isolated cases, Unsteady RANS (URANS) solvers have been employed when steady RANS solutions produce poorly converging or oscillating results or in cases, such as aeroelastic analysis, which require unsteady aerodynamic simulation. For most traditional external and internal aerodynamic flows, structured overset grids or unstructured grids are employed to minimize geometric modeling and grid generation times. Grid adaptation, primarily as a series of coarse-grain intermediate processing steps is also seeing use on particularly complex flow problems and configurations. In the case of aerothermodynamic flows, engineers have been forced to continue to employ structured grid techniques as the present unstructured grid methodology has proven inadequate in the prediction of surface heating. In the area of aero-plume interaction modeling, two-gas, frozen chemistry simulation is generally the state-of-the- art, with some production solvers capable of predicting flows with only a single gas component. Prediction of flows falling into the afore-mentioned top Aerosciences technical challenges have severely stressed the present state-of-the-art in CFD prediction and for some problems, such as unsteady separated flows and aero-plume interaction cases, engineers have begun employing Large Eddy Simulation (LES) and Hybrid RANS/LES techniques. In some isolated aero-propulsion interaction cases, chemically reacting flow simulations have been applied. These methods are highly evolutionary and engineers have little experience in their application, so they cannot be heavily relied upon in today’s application environment. Therefore, this leads one to muse over which numerical technologies will be included in the CFD tools that will be employed 30 years in the future. This presentation will describe specific technical problems that have stressed NASA’s traditional CFD methods to their breaking point and will link these issues to the Agency’s top Aerosciences technical challenges. The discussion will then shift to the characteristics of future CFD solvers that will be required to attack these challenges and how these characteristics differ from the present state-of-the- art. High-order methods certainly appear to have a place in the development of future CFD tools and some of the physical characteristics of our most challenging problems suggest that high-order methods are the only way to effectively solve them. But there are some relatively severe implementation issues that face these methods, particularly in the area of general applicability and robust operation as an engineering tool. Desired characteristics of next-generation CFD solvers will be discussed and the author’s view of which emerging numerical technologies might be employed to address these attributes will also be presented

David M Schuster↗

Origin of the catalytic activity of bovine seminal ribonuclease against double-stranded RNA

Bovine seminal ribonuclease (RNase) binds, melts, and (in the case of RNA) catalyzes the hydrolysis of double-stranded nucleic acid 30-fold better under physiological conditions than its pancreatic homologue, the well-known RNase A. Reported here are site-directed mutagenesis experiments that identify the sequence determinants of this enhanced catalytic activity. These experiments have been guided in part by experimental reconstructions of ancestral RNases from extinct organisms that were intermediates in the evolution of the RNase superfamily. It is shown that the enhanced interactions between bovine seminal RNase and double-stranded nucleic acid do not arise from the increased number of basic residues carried by the seminal enzyme. Rather, a combination of a dimeric structure and the introduction of two glycine residues at positions 38 and 111 on the periphery of the active site confers the full catalytic activity of bovine seminal RNase against duplex RNA. A structural model is presented to explain these data, the use of evolutionary reconstructions to guide protein engineering experiments is discussed, and a new variant of RNase A, A(Q28L K31C S32C D38G E111G), which contains all of the elements identified in these experiments as being important for duplex activity, is prepared. This is the most powerful catalyst within this subfamily yet observed, some 46-fold more active against duplex RNA than RNase A.

Non-NASA Center↗

A finite-element-based perturbation model for the rotordynamic analysis of shrouded pump impellers: Part 2: User's guide

This report describes the computational steps involved in executing a finite-element-based perturbation model for computing the rotor dynamic coefficients of a shrouded pump impeller or a simple seal. These arise from the fluid/rotor interaction in the clearance gap. In addition to the sample cases, the computational procedure also applies to a separate category of problems referred to as the 'seal-like' category. The problem, in this case, concerns a shrouded impeller, with the exception that the secondary, or leakage, passage is totally isolated from the primary-flow passage. The difference between this and the pump problem is that the former is analytically of the simple 'seal-like' configuration, with two (inlet and exit) flow-permeable stations, while the latter constitutes a double-entry / double-discharge flow problem. In all cases, the problem is that of a rotor clearance gap. The problem here is that of a rotor excitation in the form of a cylindrical whirl around the housing centerline for a smooth annular seal. In its centered operation mode, the rotor is assumed to give rise to an axisymmetric flow field in the clearance gap. As a result, problems involving longitudinal or helical grooves, in the rotor or housing surfaces, go beyond the code capabilities. Discarding, for the moment, the pre- and post-processing phases, the bulk of the computational procedure consists of two main steps. The first is aimed at producing the axisymmetric 'zeroth-order' flow solution in the given flow domain. Detailed description of this problem, including the flow-governing equations, turbulence closure, boundary conditions, and the finite-element formulation, was covered by Baskharone and Hensel. The second main step is where the perturbation model is implemented, with the input being the centered-rotor 'zeroth-order' flow solution and a prescribed whirl frequency ratio (whirl frequency divided by the impeller speed). The computational domain, in the latter case, is treated as three dimensional, with the number of computational planes in the circumferential direction being specified a priori. The reader is reminded that the deformations in the finite elements are all infinitesimally small because the rotor eccentricity itself is a virtual displacement. This explains why we have generically termed the perturbation model the 'virtually' deformable finite-element category. The primary outcome of implementing the perturbation model is the tangential and radial components, F(sub theta)(sup *) and F(sub r)(sup *) of the fluid-exerted force on the rotor surface due to the whirling motion. Repetitive execution of the perturbation model subprogram over a sufficient range of whirl frequency ratios, and subsequent interpolation of these fluid forces, using the least-square method, finally enable the user to compute the impeller rotor dynamic coefficients of the fluid/rotor interaction. These are the direct and cross-coupled stiffness, damping, and inertia effects of the fluid/rotor interaction.

Baskharone, Erian A.↗

A geochemical model for the formation of hydrothermal carbonates on Mars

It is often argued that substantially more carbon dioxide and water were degassed from the martian interior than can be found at present in the atmosphere, polar caps and regolith. Calculations have shown that atmospheric escape cannot account for all of the missing volatiles. Suggestions that carbon dioxide is stored as marine or lacustrine deposits, are challenged by Earth-based and spacecraft remote-sensing data. Moreover, recent modelling of the martian atmosphere suggests that rainfall or open bodies of water are in any case unlikely to have persisted for extended periods of time. Hydrothermal carbonates therefore provide a possible solution to this dilemma. Using an accessible terrestrial system (Iceland) as a guide to the underlying processes, and a host rock composition inferred from the least-altered martian meteorite, we present a geochemical model for the formation of carbonates in possible martian hydrothermal systems. Our results suggest that an extensive reservoir of carbonate minerals--equivalent to an atmospheric pressure of carbon dioxide of at least one bar--could have been sequestered beneath the surface by widespread hydrothermal activity in the martian past.

NASA Discipline Exobiology↗

Understanding the effect of refractory metal chemistry on the stacking fault energy and mechanical property of Cantor-based multi-principal element alloys

Multi-principal-element alloys (MPEAs) based on 3d-transition metals show remarkable mechanical properties. In this study, the stacking fault energy (SFE) in face-centered cubic (fcc) alloys is a critical property that controls underlying deformation mechanisms and mechanical response. Here, we present an exhaustive density-functional theory study on refractory- and copper-reinforced Cantor-based systems to ascertain the effects of refractory metal chemistry on SFE. We find that even a small percent change in refractory metal composition significantly changes SFEs, which correlates favorably with features like electronegativity variance, size effect, and heat of fusion. For fcc MPEAs, we also detail the changes in mechanical properties, such as bulk, Young's, and shear moduli, as well as yield strength. A Labusch-type solute-solution-strengthening model was used to evaluate the temperature-dependent yield strength, which, combined with SFE, provides a design guide for high-performance alloys. We also analyzed the electronic structures of two down-selected alloys to reveal the underlying origin of optimal SFE and strength range in refractory-reinforced fcc MPEAs. These new insights on tuning SFEs and modifying composition-structure-property correlation in refractory- and copper-reinforced MPEAs by chemical disorder, provide a chemical route to tune twinning- and transformation-induced plasticity behavior in fcc MPEAs.

36 MATERIALS SCIENCE↗

Simulation of an Impact Test of the All-Composite Lear Fan Aircraft

An MSC.Dytran model of an all-composite Lear Fan aircraft fuselage was developed to simulate an impact test conducted at the NASA Langley Research Center Impact Dynamics Research Facility (IDRF). The test was the second of two Lear Fan impact tests. The purpose of the second test was to evaluate the performance of retrofitted composite energy-absorbing floor beams. A computerized photogrammetric survey was performed to provide airframe geometric coordinates, and over 5000 points were processed and imported into MSC.Patran via an IGES file. MSC.Patran was then used to develop the curves and surfaces and to mesh the finite element model. A model of the energy-absorbing floor beams was developed separately and then integrated into the Lear Fan model. Structural responses of components such as the wings were compared with experimental data or previously published analytical data wherever possible. Comparisons with experimental results were used to guide structural model modifications to improve the simulation performance. This process was based largely on qualitative (video and still camera images and post-test inspections) rather than quantitative results due to the relatively few accelerometers attached to the structure.

Stockwell, Alan E.↗

Design guide: Designing and building high voltage power supplies, volume 2

This report contains an accumulation of publications and analyses aimed at developing guidelines for improving both high voltage and low voltage power supplies for the U.S. Air Force systems command. It is the intent of the report to supply good design and manufacturing techniques for the packaging and the building of high quality, reliable, long-life power supplies. These data are based on the wealth of engineering practices established by design and manufacturing engineers. The contents are: Fundamentals of Insulation: Gases, Liquid Dielectrics, Solid Insulation; Environment: Pressure, Particulates, Environmental Interactions with Space Power Systems, Surface Charging, System Design Criteria; Configuration and Design Data: Designs, Transients, Grounding and Bonding, Thermal Control; Materials and Processes: Insulation, Processes, Process Variables; Manufacturing: Yield, Government and Industrial Survey, Analysis, Problem Areas and Suggested Solutions, Designs That Have Worked in High Voltage Equipment, Manufacturing Summary; and Tests: Performance, Insulation Tests, Materials Testing, Component and Equipment Tests, Performance Testing, Facility and Environment, Accelerated Life Test; Maintenance and Repair: Maintenance, Test Sets, Pilots and Crewmen, Air Logistic Centers, Design Problem Recommendations.

W G Dunbar↗

Mission Operations Centers (MOCs): Integrating key spacecraft ground data system components

In an environment characterized by decreasing budgets, limited system development time, and user needs for increased capabilities, the Mission Operations Division (MOD) at the National Aeronautics and Space Administration Goddard Space Flight Center initiated a new, cost-effective concept in developing its spacecraft ground data systems: the Mission Operations Center (MOC). In the MOC approach, key components are integrated into a comprehensive and cohesive spacecraft planning, monitoring, command, and control system with a single, state-of-the-art graphical user interface. The MOD is currently implementing MOC's, which feature a common, reusable, and extendable system architecture, to support the X-Ray Timing Explorer (XTE), Tropical Rainfall Measuring Mission (TRMM), and Advanced Composition Explorer (ACE) missions. As a result of the MOC approach, mission operations are integrated, and users can, with a single system, perform real-time health and safety monitoring, real-time command and control, real-time attitude processing, real-time and predictive graphical spacecraft monitoring, trend analysis, mission planning and scheduling, command generation and management, network scheduling, guide star selection, and (using an expert system) spacecraft monitoring and fault isolation. The MOD is also implementing its test and training simulators under the new MOC management structure. This paper describes the MOC concept, the management approaches used in developing MOC systems, the technologies employed and the development process improvement initiatives applied in implementing MOC systems, and the expected benefits to both the user and the mission project in using the MOC approach.

Harbaugh, Randy↗

Determining the Publication Impact of a Digital Library

We attempt to assess the publication impact of a digital library (DL) of aerospace scientific and technical information (STI). The Langley Technical Report Server (LTRS) is a digital library of over 1,400 electronic publications authored by NASA Langley Research Center personnel or contractors and has been available in its current World Wide Web (WWW) form since 1994. In this study, we examine calendar year 1997 usage statistics of LTRS and the Center for AeroSpace Information (CASI), a facility that archives and distributes hard copies of NASA and aerospace information. We also perform a citation analysis on some of the top publications distributed by LTRS. We find that although LTRS distributes over 71,000 copies of publications (compared with an estimated 24,000 copies from CASI), citation analysis indicates that LTRS has almost no measurable publication impact. We discuss the caveats of our investigation, speculate on possible different models of usage facilitated by DLs , and suggest retrieval analysis as a complementary metric to citation analysis. While our investigation failed to establish a relationship between LTRS and increased citations and raises at least as many questions as it answers, we hope it will serve as a invitation to, and guide for, further research in the use of DLs.

Kaplan, Nancy R.↗

Lunar Regolith Characterization for Simulant Design and Evaluation using Figure of Merit Algorithms

NASA's Marshall Space Flight Center (MSFC), in conjunction with the United States Geological Survey (USGS) and aided by personnel from the Astromaterials Research and Exploration Science group at Johnson Space Center (ARES-JSC), is implementing a new data acquisition strategy to support the development and evaluation of lunar regolith simulants. The first analyses of lunar regolith samples by the simulant group were carried out in early 2008 on samples from Apollo 16 core 64001/64002. The results of these analyses are combined with data compiled from the literature to generate a reference composition and particle size distribution (PSD)) for lunar highlands regolith. In this paper we present the specifics of particle type composition and PSD for this reference composition. Furthermore. we use Figure-of-Merit (FoM) routines to measure the characteristics of a number of lunar regolith simulants against this reference composition. The lunar highlands regolith reference composition and the FoM results are presented to guide simulant producers and simulant users in their research and development processes.

Schrader, Christian M.↗

Local Distortions and Metal–Semiconductor–Metal Transition in Quasi-One-Dimensional Nanowire Compounds AV 3 Q 3 O δ (A = K, Rb, Cs and Q = Se, Te)

Metal cluster compounds have garnered renewed interest in the search for novel superconductors and topological semimetals owing to structural instabilities of metal-cluster geometries and broken symmetries. Here we synthesized needle-like crystals of the V-cluster-based quasi-one-dimensional (Q1D) materials AV 3 Q 3 O δ (A = K, Rb, Cs, Q= Se, Te) which can also be viewed as being composed of parallel nanowires. We examine how changes in their average and local structure control their electronic properties. All compounds crystallize in the TIFe 3 Te 3 -type structure (P6 3 /m space group) with infinite (V 3 )Q 3 ) - double-walled columnar chains separated by A + cations. Our single-crystal and synchrotron powder diffraction studies indicate oxygen atoms partially occupy the center site of the V 6 octahedral metal cluster cages in KV 3 Te 3 O 0.33 , RbV 3 Te 3 O 0.32 , and CsV 3 Te 3 O 0.35 , whereas KV 3 Se 3 is structurally oxygen-free. Our synchrotron X-ray pair distribution function (PDF) analyses indicate that the oxygen-free V 6 cluster octahedra in KV 3 Se 3 are highly distorted perpendicular to the chain direction even at room temperature, reducing the symmetry of the average structure from hexagonal P6 3 /m to monoclinic P2 1 /m. Our theoretical calculation supports this P2 1 /m distortion and suggests the structure further distorts to P2 1 or P2 1 /c at lower temperatures. In contrast, the oxygen-centered V-cluster in KV 3 Te 3 O 0.33 exhibits a V-3-triangle-trimerization along the chain direction. This feature is discernible from the local PDF and is consistent with lattice dynamical calculations based on density functional theory. Resistivity measurements indicate that KV 3 Se 3 exhibits metallic behavior, whereas a dramatic metal-semiconductor-metal transition emerges in KV 3 Te 3 O 6.33 , RbV 3 Te 3 O 0.32 , and CsV 3 Te 3 O 0.35 because of oxygen disorder and changes in local structure captured from our electronic structure analyses of the Fermi surface. Our investigation of the AV 3 Q 3 O 6 family demonstrates the importance of understanding local changes in structure driven by electronic instabilities, which can guide the search for new quantum materials in other low-dimensional cluster-compound materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗