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At least 451 records · Page 25
All sourcesNASA NTRSDOE OSTI
NASA NTRS2003

Damage Tolerance of Integral Structure in Rotorcraft

The rotorcraft industry has rapidly implemented integral structures into aircraft to benefit from the weight and cost advantages over traditionally riveted structure. The cost to manufacture an integral structure, where the entire component is machined from a single plate of material, is about one-fifth that of a riveted structure. Furthermore, the integral structure can weigh only one-half that of a riveted structure through optimal design of stiffening structure and part reduction. Finally, inspection and repair of damage in the field can be less costly than riveted structure. There are no rivet heads to inspect under, reducing inspection time, and damage can be removed or patched readily without altering the primary structure, reducing replacement or repair costs. In this paper, the authors will investigate the damage tolerance implications of fielding an integral structure manufactured from thick plate aluminum.

Forth, Scott C.↗
NASA NTRS2003

New Tools Being Developed for Engine- Airframe Blade-Out Structural Simulations

One of the primary concerns of aircraft structure designers is the accurate simulation of the blade-out event. This is required for the aircraft to pass Federal Aviation Administration (FAA) certification and to ensure that the aircraft is safe for operation. Typically, the most severe blade-out occurs when a first-stage fan blade in a high-bypass gas turbine engine is released. Structural loading results from both the impact of the blade onto the containment ring and the subsequent instantaneous unbalance of the rotating components. Reliable simulations of blade-out are required to ensure structural integrity during flight as well as to guarantee successful blade-out certification testing. The loads generated by these analyses are critical to the design teams for several components of the airplane structures including the engine, nacelle, strut, and wing, as well as the aircraft fuselage. Currently, a collection of simulation tools is used for aircraft structural design. Detailed high-fidelity simulation tools are used to capture the structural loads resulting from blade loss, and then these loads are used as input into an overall system model that includes complete structural models of both the engines and the airframe. The detailed simulation (shown in the figure) includes the time-dependent trajectory of the lost blade and its interactions with the containment structure, and the system simulation includes the lost blade loadings and the interactions between the rotating turbomachinery and the remaining aircraft structural components. General-purpose finite element structural analysis codes are typically used, and special provisions are made to include transient effects from the blade loss and rotational effects resulting from the engine s turbomachinery. To develop and validate these new tools with test data, the NASA Glenn Research Center has teamed with GE Aircraft Engines, Pratt & Whitney, Boeing Commercial Aircraft, Rolls-Royce, and MSC.Software.

Lawrence, Charles↗
NASA NTRS2008

Structural Definition and Mass Estimation of Lunar Surface Habitats for the Lunar Architecture Team Phase 2 (LAT-2) Study

The Lunar Architecture Team Phase 2 study defined and assessed architecture options for a Lunar Outpost at the Moon's South Pole. The Habitation Focus Element Team was responsible for developing concepts for all of the Habitats and pressurized logistics modules particular to each of the architectures, and defined the shapes, volumes and internal layouts considering human factors, surface operations and safety requirements, as well as Lander mass and volume constraints. The Structures Subsystem Team developed structural concepts, sizing estimates and mass estimates for the primary Habitat structure. In these studies, the primary structure was decomposed into a more detailed list of components to be sized to gain greater insight into concept mass contributors. Structural mass estimates were developed that captured the effect of major design parameters such as internal pressure load. Analytical and empirical equations were developed for each structural component identified. Over 20 different hard-shell, hybrid expandable and inflatable soft-shell Habitat and pressurized logistics module concepts were sized and compared to assess structural performance and efficiency during the study. Habitats were developed in three categories; Mini Habs that are removed from the Lander and placed on the Lunar surface, Monolithic habitats that remain on the Lander, and Habitats that are part of the Mobile Lander system. Each category of Habitat resulted in structural concepts with advantages and disadvantages. The same modular shell components could be used for the Mini Hab concept, maximizing commonality and minimizing development costs. Larger Habitats had higher volumetric mass efficiency and floor area than smaller Habitats (whose mass was dominated by fixed items such as domes and frames). Hybrid and pure expandable Habitat structures were very mass-efficient, but the structures technology is less mature, and the ability to efficiently package and deploy internal subsystems remains an open issue.

Dorsey, John T.↗
NASA NTRS2010

Polyimide Aerogels with Three-Dimensional Cross-Linked Structure

Polyimide aerogels with three-dimensional cross-linked structure are made using linear oligomeric segments of polyimide, and linked with one of the following into a 3D structure: trifunctional aliphatic or aromatic amines, latent reactive end caps such as nadic anhydride or phenylethynylphenyl amine, and silica or silsesquioxane cage structures decorated with amine. Drying the gels supercritically maintains the solid structure of the gel, creating a polyimide aerogel with improved mechanical properties over linear polyimide aerogels. Lightweight, low-density structures are desired for acoustic and thermal insulation for aerospace structures, habitats, astronaut equipment, and aeronautic applications. Aerogels are a unique material for providing such properties because of their extremely low density and small pore sizes. However, plain silica aerogels are brittle. Reinforcing the aerogel structure with a polymer (X-Aerogel) provides vast improvements in strength while maintaining low density and pore structure. However, degradation of polymers used in cross-linking tends to limit use temperatures to below 150 C. Organic aerogels made from linear polyimide have been demonstrated, but gels shrink substantially during supercritical fluid extraction and may have lower use temperature due to lower glass transition temperatures. The purpose of this innovation is to raise the glass transition temperature of all organic polyimide aerogel by use of tri-, tetra-, or poly-functional units in the structure to create a 3D covalently bonded network. Such cross-linked polyimides typically have higher glass transition temperatures in excess of 300 400 C. In addition, the reinforcement provided by a 3D network should improve mechanical stability, and prevent shrinkage on supercritical fluid extraction. The use of tri-functional aromatic or aliphatic amine groups in the polyimide backbone will provide such a 3D structure.

Panek, John↗
NASA NTRS2014

Loads and Structural Dynamics Requirements for Spaceflight Hardware

The purpose of this document is to establish requirements relating to the loads and structural dynamics technical discipline for NASA and commercial spaceflight launch vehicle and spacecraft hardware. Requirements are defined for the development of structural design loads and recommendations regarding methodologies and practices for the conduct of load analyses are provided. As such, this document represents an implementation of NASA STD-5002. Requirements are also defined for structural mathematical model development and verification to ensure sufficient accuracy of predicted responses. Finally, requirements for model/data delivery and exchange are specified to facilitate interactions between Launch Vehicle Providers (LVPs), Spacecraft Providers (SCPs), and the NASA Technical Authority (TA) providing insight/oversight and serving in the Independent Verification and Validation role. In addition to the analysis-related requirements described above, a set of requirements are established concerning coupling phenomena or other interaction between structural dynamics and aerodynamic environments or control or propulsion system elements. Such requirements may reasonably be considered structure or control system design criteria, since good engineering practice dictates consideration of and/or elimination of the identified conditions in the development of those subsystems. The requirements are included here, however, to ensure that such considerations are captured in the design space for launch vehicles (LV), spacecraft (SC) and the Launch Abort Vehicle (LAV). The requirements in this document are focused on analyses to be performed to develop data needed to support structural verification. As described in JSC 65828, Structural Design Requirements and Factors of Safety for Spaceflight Hardware, implementation of the structural verification requirements is expected to be described in a Structural Verification Plan (SVP), which should describe the verification of each structural item for the applicable requirements. The requirement for and expected contents of the SVP are defined in JSC 65828. The SVP may also document unique verifications that meet or exceed these requirements with Technical Authority approval.

George James↗
NASA NTRS2013

Multi-Dimensional Damage Detection for Surfaces and Structures

Current designs for inflatable or semi-rigidized structures for habitats and space applications use a multiple-layer construction, alternating thin layers with thicker, stronger layers, which produces a layered composite structure that is much better at resisting damage. Even though such composite structures or layered systems are robust, they can still be susceptible to penetration damage. The ability to detect damage to surfaces of inflatable or semi-rigid habitat structures is of great interest to NASA. Damage caused by impacts of foreign objects such as micrometeorites can rupture the shell of these structures, causing loss of critical hardware and/or the life of the crew. While not all impacts will have a catastrophic result, it will be very important to identify and locate areas of the exterior shell that have been damaged by impacts so that repairs (or other provisions) can be made to reduce the probability of shell wall rupture. This disclosure describes a system that will provide real-time data regarding the health of the inflatable shell or rigidized structures, and information related to the location and depth of impact damage. The innovation described here is a method of determining the size, location, and direction of damage in a multilayered structure. In the multi-dimensional damage detection system, layers of two-dimensional thin film detection layers are used to form a layered composite, with non-detection layers separating the detection layers. The non-detection layers may be either thicker or thinner than the detection layers. The thin-film damage detection layers are thin films of materials with a conductive grid or striped pattern. The conductive pattern may be applied by several methods, including printing, plating, sputtering, photolithography, and etching, and can include as many detection layers that are necessary for the structure construction or to afford the detection detail level required. The damage is detected using a detector or sensory system, which may include a time domain reflectometer, resistivity monitoring hardware, or other resistance-based systems. To begin, a layered composite consisting of thin-film damage detection layers separated by non-damage detection layers is fabricated. The damage detection layers are attached to a detector that provides details regarding the physical health of each detection layer individually. If damage occurs to any of the detection layers, a change in the electrical properties of the detection layers damaged occurs, and a response is generated. Real-time analysis of these responses will provide details regarding the depth, location, and size estimation of the damage. Multiple damages can be detected, and the extent (depth) of the damage can be used to generate prognostic information related to the expected lifetime of the layered composite system. The detection system can be fabricated very easily using off-the-shelf equipment, and the detection algorithms can be written and updated (as needed) to provide the level of detail needed based on the system being monitored. Connecting to the thin film detection layers is very easy as well. The truly unique feature of the system is its flexibility; the system can be designed to gather as much (or as little) information as the end user feels necessary. Individual detection layers can be turned on or off as necessary, and algorithms can be used to optimize performance. The system can be used to generate both diagnostic and prognostic information related to the health of layer composite structures, which will be essential if such systems are utilized for space exploration. The technology is also applicable to other in-situ health monitoring systems for structure integrity.

Williams, Martha↗
NASA NTRS2015

Revisiting the West Clearwater Lake Impact Structure, Canada

The West and East Clearwater Lake impact structures are two of the most distinctive and recognizable impact structures on Earth. Known regionally as the "Clearwater Lake Complex", these structures are located in northern Quebec, Canada (56 deg 10 N, 74 deg 20 W) approximately 125 km east of Hudson Bay. The currently accepted diameters are 36 km and 26 km for the West and East structures, respectively. Long thought to represent a rare example of a double impact, recent age dating has called this into question with ages of approximately 286 Ma and approximately 460-470 Ma being proposed for the West and East structures, respectively. Relatively little is known about the East Clearwater Lake structure. There is no surface exposure and what information there is comes from geophysics and two drill cores obtained in the 1960s. In contrast, the West Clearwater Lake structure is relatively well preserved with large ring of islands in the approximately 30 km diameter lake. Much of the work done on West Clearwater stems from field investigations carried out in 1977 driven by the Apollo program, with a focus on the impact melt rocks and other impactites, which are well exposed on the ring of islands. To our knowledge, the Clearwater Lake impact structures have not been the focus of detailed impact geology field investigations since the 1977 expedition and the only geological map that exists is from the 1960s and is at the reconnaissance level. Our knowledge of impact cratering processes have increased substantially since this time, as have the analytical techniques available for samples. This provided the motivation for a joint Canadian-US-UK expedition to the West Clearwater Lake impact structure in August and September 2015, under the auspices of the FINESSE (Field Investigations to Enable Solar System Science and Exploration) project, part of NASA's Solar System Exploration Research Virtual Institute (SSERVI). We focus here on the impactites of the West Clearwater Lake impact structure. Other ongoing studies, also presented at this conference, focus on central uplift formation, the impact-generated hydrothermal system, xxxx and using WCIS as an analog test site for crew studies of sampling protocols].

West Clearwater Lake↗
NASA NTRS2018

Buckling Imperfection Sensitivity of Conical Sandwich Composite Structures for Launch-Vehicles

Structural stability can be an important consideration in the design of large composite shell structures and therefore it is important to understand the buckling response of such structures. It is well known that geometric imperfections can significantly influence the buckling response of such structures by causing the buckling loads to be significantly lower than the theoretical buckling load of a geometrically perfect shell structure. Results are presented of an analytical study on the buckling imperfection sensitivity of large-scale conical sandwich structures for launch vehicles. In particular, representative structures from the Space Launch System launch-vehicle development activities will be considered. The study considered composite sandwich conical structures with multiple sandwich core thicknesses and facesheet layups consisting of tape and fabric composite layups. The results of this analytical study indicate that there is conservatism in the NASA current buckling knockdown factor of 0.33 for conical shell structures. Therefore, it is suggested that the buckling response of composite sandwich cones be further investigated through buckling tests and analytical predictions to potentially revise the buckling design recommendations for conical composite structures.

Sleight, David W.↗
DOE OSTI2024

De novo atomic protein structure modeling for cryoEM density maps using 3D transformer and HMM

Accurately building 3D atomic structures from cryo-EM density maps is a crucial step in cryo-EM-based protein structure determination. Converting density maps into 3D atomic structures for proteins lacking accurate homologous or predicted structures as templates remains a significant challenge. Here, we introduce Cryo2Struct, a fully automated de novo cryo-EM structure modeling method. Cryo2Struct utilizes a 3D transformer to identify atoms and amino acid types in cryo-EM density maps, followed by an innovative Hidden Markov Model (HMM) to connect predicted atoms and build protein backbone structures. Cryo2Struct produces substantially more accurate and complete protein structural models than the widely used ab initio method Phenix. Additionally, its performance in building atomic structural models is robust against changes in the resolution of density maps and the size of protein structures.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

Thermal-Fluid and Thermal-Structural Response of the T-Tube Modular Divertor to Spatiotemporally Varying Heat Loads

Tungsten (W) is the leading candidate for divertor target plates because of its high melting point (>3000°C), thermal conductivity, and ultimate tensile stress. While W and its alloys are the only solid materials that can survive the high heat fluxes incident on the divertor, W’s low-ductility high ductile-to-brittle transition temperature of ~600°C and relatively low recrystallization temperature (RT) of ~1300°C pose structural (among other) challenges. The objective of this work is to estimate the thermal-fluid and thermal-structural performance of the helium (He)-cooled T-tube divertor, which was originally developed by the Advanced Reactor Innovation and Evaluation Study (ARIES) using numerical simulations. Here, predictions of temperature distributions across the plasma-facing structural component and surface pressures from computational fluid dynamics simulations are used to determine stress distributions using commercial structural finite element modeling software over a range of fusion-relevant conditions. The maximum allowable incident heat fluxes are determined based on the temperature limits imposed by the ITER elastic Structural Design Criteria for In-vessel Components (SDC-IC) and the maximum RT over a range of He mass flow rates and presented in the form of performance design charts. Our recent work found that thermal- structural criteria accounting for the low ductility of W in a finger-type modular divertor constrain the maximum incident heat fluxes to values well below the ITER specifications, and those based on considering only the RT demonstrate that integrated thermal-fluid and elastic structural performance evaluation are required for accurate assessment of divertor performance. This novel analysis of the T-tube considers how nonuniform and transient incident heat fluxes affect its thermal-fluid and thermal-structural performance, as well as the effect of volumetric heating, which can be as great as 27% of the power incident on the divertor surface. The W tile of the T-tube, with its relatively large plasma-facing area of ~15 cm 2 , will likely experience significant spatial variations in incident heat flux. This work therefore assesses whether steady-state incident heat flux profiles with a peak of 10 MW/m 2 and maximum heat flux gradients of 200 MW/m 2 per m exceed the structural limits imposed by the ITER elastic SDC-IC and the maximum RT over a range of fusion-relevant conditions. The effect of transient heat fluxes typical of plasma detachment and reattachment from the target plate due, for example, to gas injection are also evaluated

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
NASA NTRS2015

Structural Testing of a 6m Hypersonic Inflatable Aerodynamic Decelerator System

NASA is developing low ballistic coefficient technologies to support the Nations long-term goal of landing humans on Mars. Current entry, decent, and landing technologies are not practical for this class of payloads due to geometric constraints dictated by current and future launch vehicle fairing limitations. Hypersonic Inflatable Aerodynamic Decelerators (HIADs) are being developed to circumvent this limitation and are now considered a leading technology to enable landing of heavy payloads on Mars. At the beginning of 2014, a 6m diameter HIAD inflatable structure with an integrated flexible thermal protection system (TPS) was subjected to a static load test series to verify its structural performance under flight-relevant loads. The inflatable structure was constructed into a 60 degree sphere-cone configuration using nine inflatable torus segments composed of fiber-reinforced thin films. The inflatable tori were joined together using adhesives and high-strength textile woven structural straps. These straps help distribute the load throughout the inflatable structure. The 6m flexible TPS was constructed using multiple layers of high performance materials that are designed to protect the inflatable structure from heat loads that would be seen in flight during atmospheric entry. A custom test fixture was constructed to perform the static load test series. The fixture consisted of a round structural tub with enough height and width to allow for displacement of the HIAD test article as loads were applied. The bottom of the tub rim had an airtight seal with the floor. The rigid centerbody of the HIAD was mounted to a pedestal in the center of the structural tub. Using an impermeable membrane draped over the HIAD test article, an airtight seal was created with the top rim of the static load tub. This seal allowed partial vacuum to be pulled beneath the HIAD resulting in a uniform static pressure load applied to the outer surface. Using this technique, the test article was subjected to loads of up to 50,000lbs. During the test series an extensive amount of instrumentation was used to provide a rich data set, including deflected shape, structural strap loads, torus cord loads, inflation pressures, and applied static load. In this paper the 2014 6m HIAD static load test series will be discussed in detail, including the design of the 6m HIAD test article, the test setup, and test execution. Analysis results will be described supporting the conclusions that were drawn from the test series..

Hypersonic↗
NASA NTRS2024

On the Effectiveness of Using Woven Outer Plies to Suppress Hole Drilling Face Sheet Damage in Honeycomb Sandwich Structure

A payload adaptor fitting (PAF) structure has been manufactured at NASA’s Marshall Space Flight Center (MSFC). The PAF structure is essentially a large cone made of carbon/epoxy sandwich structure. The PAF structure contains numerous (about 1000) holes at the top and bottom to secure the carbon/epoxy structure in aluminum rings with bolts. In an effort to obtain higher quality holes, both sides of the PAF structure are covered with an additional, non-structural, ply of woven carbon/epoxy placed at ±45⁰ to the vertical direction. This study evaluated the quality of the holes on sandwich structure both with and without the outer woven carbon/epoxy plies via open hole compression (OHC) strength testing. Results showed a 14% increase in strength of the cloth covered sandwich structure, which did not surpass the 18% added weight due to the outer woven plies.

sacrificial plies↗
DOE OSTI2025

Selective deuteration of an RNA:RNA complex for structural analysis using small-angle scattering

The structures of RNA:RNA complexes regulate many biological processes. Despite their importance, protein-free RNA:RNA complexes represent a tiny fraction of experimentally determined structures. Here, we describe a joint small-angle X-ray and neutron scattering (SAXS/SANS) approach to structurally interrogate conformational changes in a model RNA:RNA complex. Using SAXS, we measured the solution structures of the individual RNAs and of the overall RNA:RNA complex. With SANS, we demonstrate, as a proof of principle, that isotope labeling and contrast matching (CM) can be combined to probe the bound state structure of an RNA within a selectively deuterated RNA:RNA complex. Furthermore, we show that experimental scattering data can validate and improve predicted AlphaFold 3 RNA:RNA complex structures to reflect its solution structure. In conclusion, our work demonstrates that in silico modeling, SAXS, and CM-SANS can be used in concert to directly analyze conformational changes within RNAs when in complex, enhancing our understanding of RNA structure in functional assemblies.

HIV-1 dimerization initiation site↗
NASA NTRS2018

Development and Qualification of the Primary Structure of the Orion European Service Module

This paper presents an overview of the development and qualification test campaign for the primary structure of the European Service Module of ORION, the NASA spacecraft which will serve the future human exploration missions to the Moon, Mars and beyond. Under an agreement between NASA and ESA, the ORION will be powered by a European Service Module (ESM), providing also water and oxygen for astronauts' life sustainability. The development and qualification of the European Service Module (ESM) is under ESA responsibility with Airbus Defense and Space as the prime contractor. Thales Alenia Space Italia is responsible for design development, manufacturing, assembly and qualification of the Structure subsystem. The European Service Module, installed onto the launch adapter, shall support the crew module with its adapter and a launch abort system. It shall sustain: - A combination of global and local launch loads during lift off and ascent phases, - On orbit loads induced by engine firing for orbital transfers and attitude control. The ESM structure is based on a core made of Composite Fiber Reinforced Polymer (CFRP) sandwich panels complemented by aluminum alloy platforms, longerons and secondary structures. A development campaign has been implemented in order to define and validate composite parts' strength allowable values for design: coupon tests at material level, test at component level up to breadboards tests performed on main structural components (composite to metallic joints, and at panels' discontinuities). An incremental approach as defined in [1] has been followed. A qualification static test campaign at primary structure assembly level has been implemented in order to validate the design against static stiffness and ultimate strength as well as to correlate the structural Finite Element Model (FEM) used for sizing and confirm the margins of safety. The tests have been performed successfully by Thales Alenia Space Italia (TAS-I) on two flight representative structural models (STA1, STA2), in Turin facilities (Italy) between August 2015 and March 2017, with engineering support of technical representatives from Airbus, ESA, NASA and LMCO. The main development and qualification test activities and associated results are presented and discussed in the paper

Structural Testing↗
DOE OSTI2024

Novel Fast Cure Silicone Inks for Single-Step, Support-Free 3D Printing of Tall, Overhanging, and High Aspect Ratio Structures

Silicone elastomers have a broad variety of applications, such as soft robotics, biomedical devices, and structural metamaterials. The extrusion-based method known as direct ink write (DIW) has enabled the production of additively manufactured silicone structures. However, this method is limited to manufacturing mostly planar or pseudo-3D structures. Due to the low self-supporting capabilities of extruded strands for traditional silicone-based “inks,” obtaining tall or overhanging structures, or structures comprised by thin walls is not feasible. Here, in this study, a novel Fast Cure silicone-based ink is demonstrated that enables manufacturing of complex 3D structures. The Fast Cure ink is a two-part mixture and silicone structures are produced by inline mixing and coextrusion of a part containing a catalyst (part A) and a part containing a crosslinker (part B). By the virtue of crosslinking, the extruded strands rapidly rigidize, increasing their self-supportive capacity. Hence, structures can be obtained with superior shape retention and previously unobtainable parts are realized that are tall, with aspect ratios higher than 3, and have overhanging features, achieving inclination angles smaller than 35° with respect to the printing plane. These minimal sag parts are achieved without requiring extra curing or mechanisms, support structures, or suspension baths.

36 MATERIALS SCIENCE↗
DOE OSTI2025

In Situ/Operando Probing of Dynamic Phase Structures of Alumina‐Supported Ultrasmall Copper‐Gold Alloy Nanoparticles Under Reaction Conditions

Abstract The ability to control phase structures and surface sites of ultrasmall alloy nanoparticles under reaction conditions is essential for preparing catalysts by design. This is, however, challenging due to limited understanding of the atomic‐scale phases and their correlation with the ensemble‐averaged structures and activities of catalysts during catalytic reactions. We reveal here a dynamic structural stability of alumina‐supported ultrasmall and equiatomic copper‐gold alloy nanoparticles under reaction conditions as a model system in the in situ/operando study. In situ atomic‐scale morphological tracking under oxygen reveals temperature‐dependent dynamic crystalline‐amorphous dual‐phase structures, showing dynamic stability over an elevated temperature range. This atomic‐scale dynamic phase stability coincides with a “conversion plateau” observed for carbon monoxide oxidation on the catalyst. It is substantiated by the stable lattice ordering/disordering structures and surface sites with oscillatory characteristics shown by operando ensemble‐average structural tracking of the catalyst during the oxidation reaction. The understanding of the atomic‐scale dynamic phase structures in correlation with the ensemble‐average dynamic ordering/disordering phase structures and surface sites provides fresh insights into the unique synergy of the supported alloy nanoparticles. This understanding has implications for the design and structural tuning of active and stable ultrasmall alloy catalysts under elevated temperatures.

Chemistry↗
DOE OSTI2024

Crystal structure and shape selection in the growth of 3D metallic crystallites on layered materials: Fe on MoS 2

Nucleation and growth of supported 3D metal clusters or crystallites during deposition on MoS 2 , or on other weakly-adhering layered materials, can potentially produce diverse growth shapes, and even crystal structures differing from the bulk metal. For Fe deposition on MoS 2 , SEM and AFM observations reveal three distinct crystallite shapes. By comparison with atomistic structure models incorporating realistic Fe-MoS 2 interface structures, here we conclude that these are: triangular fcc(111) pyramids with sloped {100} side facets; bcc(110) A-frame tents with sloped {100} side facets; and bcc(110) mesas with vertical {100} and {110} side facets. The following picture is proposed for the competitive formation of clusters and crystallites with different structures: (i) small nanoclusters formed at the onset of deposition exhibit facile fluxional dynamics allowing sampling of different crystal structures and shapes; (ii) sufficient fluxionality implies a Boltzmann distribution of sampled structures, and thus coexistence of different structures follows from the demonstrated similar energies for those structures; (iii) growing clusters reach a threshold size above which the characteristic time scale for restructuring exceeds that for cluster growth. Thereafter, clusters are locked-in to a specific crystal structure and shape as revealed by imaging of larger crystallites. Despite a penalty for fcc(111) over bcc(111) pyramids based on bulk energetics, favorable surface and interface energies makes them preferable for smaller sizes.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Single Crystals of Vanadium Oxides as a Lens for Understanding Structural and Electronic Phase Transformations, Ion Transport, Chemo-Mechanical Coupling, and Electrothermal Neuronal Emulation

Vanadium oxides cystallize in a diverse array of structures and compositions arising from the redox versatility of vanadium, variable covalency of V−O bonds, and myriad coordination geometries. Their open frameworks present abundant interstitial sites that enable insertion of guest-ions. In such compounds, V3d electron and spin localization and disorder couple strongly to structural preferences. The rich structural diversity manifests as a “rugged” free energy landscape with multiple interconvertible polymorphs. Such a landscape sets up structural, electronic, and magnetic transitions that underpin the promise of these materials as ion-insertion battery electrodes; compact primitives for brain-inspired computing, and heterogeneous catalysts. Here, we examine the structural and compositional diversity, electronic instabilities, defect dynamics, structure transformations, mechanical properties, and surface structure of vanadium oxides using single crystals as a distinctive lens. Single crystals enable the measurement of structure−function correlations without the ensemble and orientational averaging inevitable in polycrystalline materials. Their well-defined surfaces further enable examination of facet-dependent reactivity toward molecular adsorbates, ion fluxes, and lattice (mis)matched solids. We provide a comprehensive account of vanadium-oxide single-crystal studies, from delineation of common structural motifs to single-crystal growth techniques, topochemical modification strategies, mechanisms underpinning electronic instabilities, and implementation as electrothermal neurons and battery electrode materials.

Ponis, John [Texas A&M University, College Station↗