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At least 1,531 records · Page 85

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NASA NTRS1989

High-temperature ordered intermetallic alloys III; Proceedings of the Third Symposium, Boston, MA, Nov. 29-Dec. 1, 1988

The present conference on high-temperature ordered intermetallic alloys discusses alloy theory and phase stability, defects and microstructures, mechanical behavior, alloy design and material processing, multiphase and composite materials, nickel aluminides, titanium aluminides, and other ordered intermetallics. Attention is given to compositional effects on processing and properties of nickel aluminides, dynamic compaction and hot-isostatic-pressing of nickel aluminides, improvement of elevated-temperature material properties in Ni3Al, the effect of microalloying B on the high-temperature mechanical properties of Ti3Al, the effects of structure on creep of Ti-53.4 mol pct Al intermetallics, the deformation microstructure in Ni3Si polycrystals strained over the range of temperature of flow stress anomaly, and the microstructure and mechanical properties of dual phase alloys consisting of the intermetallic phases.

Liu, C. T.↗

NASA NTRS1989

Effects of grain boundary characteristics of steel on magnetoacoustic emission spectra

Consideration is given to the effects of grain boundary characteristics on the properties of a magnetoacoustic emission spectra obtained by external ac magnetic field-driven domain wall motions. In studies with HY80 steel samples, it is found that the domain wall-defect interaction enhances as more grain boundary is introduced. The enhancement of the domain wall-defect interaction generates high amplitude magnetoacoustic emission pulses and reduces the rate of magnetoacoustic emission events by limiting domain wall motions.

Namkung, M.↗

NASA NTRS2018

Rapid Tools for an AFP Manufacturing Defects Assessment Framework

This work formulates an automated fiber placement (AFP) defects assessment framework. Such framework assumes AFP manufacturing processes are able to identify manufacturing defects via automated inspection systems and intends to provide rapid analysis tools to create a defect assessment loop. The defect assessment loop defines an automated analysis process during AFP manufacturing to minimize the number of manual repairs on the part, thus accelerating AFP manufacturing of composite structures. This defects assessment loop advantages automated inspection data to evaluate the influence of encountered AFP defects on a ply-by-ply basis. Structural evaluation is based on strength criteria using local-global finite element models. Local models affect the global part model via material property reductions. Schemes to reduce material properties using the local models are the main enablers of this framework’s automated assessment capability. Finally, we discuss the main technical challenges to realize the feasibility of this framework.

Bahamonde Jacome, Luis G.↗

NASA NTRS2021

Residual Stresses Induced due to Curing of the Bulk Matrix in a Simplified Three-Dimensional (3D) Woven Repeating Unit Cell

It has been observed that 3D woven materials are highly susceptible to processes induced defects including tow misalignment, intratow and intertow cracking and/or voids. Adequate process modeling of 3D woven Polymer Matrix Composites (PMCs) is necessary to predict and estimate the effects of the manufacturing process on these defects. A preliminary step towards this is achieved with the commercial Finite Element Analysis (FEA) tool Abaqus complemented with written user subroutines to account for the effect of shrinkage and thermoelastic properties evolution as a function of the degree of cure of the bulk matrix phase in a 3D woven composite repeating unit cell (RUC). As a pathfinder, the process modeling framework is demonstrated on a simplified 3D woven RUC of an AS4/RIMR 135 system. Curing simulations are performed on the 3D woven RUC to observe the processing induced residual stresses. The results of the analysis show that high stress concentrations, present within the 3D intertow matrix bordering the binder tow, coincide with X-Ray computed tomography (X-Ray-CT) scan data depicting cracking in the same location

3D Woven↗

NASA NTRS2005

Multi-Layer Laminated Thin Films for Inflatable Structures

Special-purpose balloons and other inflatable structures would be constructed as flexible laminates of multiple thin polymeric films interspersed with layers of adhesive, according to a proposal. In the original intended application, the laminate would serve as the envelope of the Titan Aerobot a proposed robotic airship for exploring Titan (one of the moons of Saturn). Potential terrestrial applications for such flexible laminates could include blimps and sails. In the original application, the multi-layered laminate would contain six layers of 0.14-mil (0.0036-mm)-thick Mylar (or equivalent) polyethylene terephthalate film with a layer of adhesive between each layer of Mylar . The overall thickness and areal density of this laminate would be nearly the same as those of 1-mil (0.0254-mm)-thick monolayer polyethylene terephthalate sheet. However, the laminate would offer several advantages over the monolayer sheet, especially with respect to interrelated considerations of flexing properties, formation of pinholes, and difficulty or ease of handling, as discussed next. Most of the damage during flexing of the laminate would be localized in the outermost layers, where the radii of bending in a given bend would be the largest and, hence, the bending stress would be the greatest. The adverse effects of formation of pinholes would be nearly completely mitigated in the laminate because a pinhole in a given layer would not propagate to adjacent layers. Hence, the laminate would tend to remain effective as a barrier to retain gas. Similar arguments can be made regarding cracks: While a crack could form as a result of stress or a defect in the film material, a crack would not propagate into adjacent layers, and the adjacent layer(s) would even arrest propagation of the crack. In the case of the monolayer sheet, surface damage (scratches, dents, permanent folds, pinholes, and the like) caused by handling would constitute or give rise to defects that could propagate through the thickness as cracks or pinholes that would render the sheet less effective or ineffective as a barrier. In contrast, because damage incurred during handling of the laminate would ordinarily be limited to the outermost layers, the barrier properties of the laminate would be less likely to be adversely affected. Therefore, handling of the laminate would be easier because there would be less of a need to exercise care to ensure against surface damage.

Yavrouian, Andre↗

DOE OSTI2025

Stability and Mobility of Disconnections in Solute Atmospheres: Insights from Interfacial Defect Diagrams

This Letter explores the stability of disconnections (step-dislocation defects) at grain boundaries in binary alloys. We introduce interfacial defect diagrams, derived from atomistic simulations and segregation theory, to predict the stability of disconnections in the temperature-solute concentration phase space and relate it to governing segregation mechanisms. These diagrams reveal multiple stability regimes influenced by solute-induced clustering and pinning effects impacting the thermal migration of disconnections and offering insights into their thermodynamics and kinetic properties.

Crystal structure↗

DOE OSTI2026

Formation of carbon homonuclear bonds in β-SiC under neutron irradiation at various temperatures and neutron doses

To elucidate radiation defect processes in SiC, Raman spectroscopy was systematically applied to high-purity, polycrystalline β-SiC that was neutron irradiated at a range of temperature and dose conditions. The analysis specifically focused on formation of carbon homonuclear bonds by irradiation; these bonds were indicated by D and G bands and amorphous carbon peaks. Intensity of the carbon peaks relative to SiC peaks significantly decreased in the case of high temperature and/or high neutron dose of 500 °C to 29 displacements per atom (dpa) and about 800 °C to 1.38 and 29 dpa. The absence of carbon bond peaks under those conditions was explained by growth of stoichiometric defect clusters, consistent with previous atomistic simulations on SiC defect stability. The lack of Raman bands associated with carbon clusters under high-temperature and high-dose radiation conditions accounts for the resistance of SiC to phase separation under irradiation. The findings further suggest that material compositions and chemical properties that are inherently resistant to chemical disordering under high-dose radiation conditions are indicative of the long-term durability of ceramic compounds in radiation environments.

36 MATERIALS SCIENCE↗

DOE OSTI2022

From ground to excited electronic state dynamics of electron and ion irradiated graphene nanomaterials

Microscopes utilizing convergent electron and ion beams are emerging as powerful tools for both imaging and manipulating two-dimensional materials with atomic resolution, allowing the ultimate limits of nanofabrication to be realized. In this chapter, we detail the use of time-dependent electronic structure theory to determine the excited state properties and reactivity of functionalized graphene nanostructures. A time-dependent density functional theory treatment of electronic excitations of materials is presented, with specific emphasis on predicting the position-dependent electronic response of two-dimensional nanomaterials to electron beams. The method is demonstrated in a study highlighting the important role that electronic excitation can play in opening reaction pathways relevant to atomically precise defect manipulation in graphene. Finally, we provide some perspective on future development directions for methods of simulating nonequilibrium electronic and vibrational dynamics induced by electron/ion beams.

Lingerfelt, David↗

DOE OSTI2021

Effect of Deposition Conditions on Phase Content and Mechanical Properties of Yttria-Stabilized Zirconia Thin Films Deposited by Sol-Gel/Dip-Coating

The effect of yttria concentration (0-33.4 mol%), extraction rates (0.17, 0.33, 0.50, and 0.67 mm s -1 ), and the number of layers (up to four) on the phase content, surface defects, thickness, hardness, adhesion strength, and wear rate of yttria-stabilized zirconia coatings produced by sol-gel/dip-coating were studied for its use on thermolabile substrates. At 700°C, a metastable tetragonal phase ($\mathcal{t''}$) was obtained even with 33.4 mol% yttria when heat treated for 24 hours; however, a fully cubic structure was attained by extending the heat treatment up to 48 hours as confirmed by Raman spectroscopy. Furthermore, it was necessary to use withdrawal speeds of at least 0.67 mm s -1 to produce defect-free coatings. Although the coatings were produced at low temperature, they showed 41% lower wear rate than steel and an adhesion strength of 30 MPa. Our work stresses the importance of the heat treatment history on the stabilization of the cubic phase in sol-gel YSZ coatings.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Ab Initio Design of High-Entropy Thermal/ Environmental Barrier Coatings

Next generation thermal/environmental barrier coatings (TEBC) require carefully balancing various properties including phase stability, thermal conductivity, coefficient of thermal expansion (CTE), mechanical properties, and resistance against hot corrosion and water vapor recession. This work mainly focuses on rapid design of cost-effective high entropy rare-earth disilicates and aluminum garnets to protect SiC-based ceramic matrix composites and nickel-based superalloys in the hot section of gas turbine engines using density functional theory methods. Our calculations identify several low-cost high entropy TEBC exhibiting ultralow thermal conductivity at 1500 K and desirable CTE while maintaining good mechanical properties, including Er1/2Y3/4Yb3/4Si2O7, Gd1/4Er1/4Y3/4Yb3/4Si2O7, Eu1/4Er1/4Y3/4Yb3/4Si2O7, and (Y1/4Gd1/4Er1/4Yb1/4)3Al5O12. This work also aims to gain fundamental understanding of oxygen diffusion in model disilicates. Minimizing oxidizer (such as water vapor and oxygen) permeability through the EBC layer can significantly decrease the growth rate of thermally grown oxide and extend the service life of the coating system. Oxygen diffusion mechanisms including formation energy of defects under varying oxygen conditions and defect migration energy barriers will be presented.

coefficient of thermal expansion↗

DOE OSTI2025

Revealing the electronic structure of van der Waals antiferromagnetic NiPS 3 through synchrotron-based 𝜇-ARPES and alkali metal dosing

Antiferromagnetic NiPS 3 has recently emerged as a quantum material of considerable interest, thanks to the discovery of multiple new couplings involving electrons, spins, orbitals, phonons, and magnons. However, controversies and open questions persist concerning the fundamental origins of these couplings. A critical piece of information required to advance the understanding is the precise electronic band structure of NiPS 3 . Angle-resolved photoemission spectroscopy (ARPES), combined with alkali metal dosing (AMD), can enable us to directly observe the subtle electronic states that appear around the Fermi surface, offering valuable insights into the intriguing quantum properties and interplays of the examined material. Here, in this study, we present a comprehensive characterization and analysis of the band structure of van der Waals layered antiferromagnet NiPS 3 , leveraging state-of-the-art μ-ARPES measurements supported by density functional theory (DFT) calculations. Theoretical DFT results identify the orbital contributions to the observed bands, providing a precise understanding of the experimental ARPES data. Crucially, AMD enables the observation of conduction band and defect-related states above the valence band maximum in NiPS 3 . Furthermore, temperature dependent ARPES results across the Néel transition temperature of NiPS 3 reveal that the paramagnetic and antiferromagnetic phases have nearly identical band structures, underlining the highly localized character of Ni d states. These findings substantially deepen our understanding of the electronic properties of NiPS 3 and lay a vital foundation for exploring the intriguing quantum phenomena it exhibits.

Cao, Yifeng [Boston Univ., MA (United States); Law↗

DOE OSTI2025

To Substitute Rather Than Intercalate: Chimie douce Approach to Induce Ferromagnetism in Metastable Pt 0.8 M 0.2 Se 2 ( M = Cr, Co, Ni)

Two-dimensional (2D) magnetic materials with exotic magnetic properties have garnered significant interest due to their potential applications in spintronics and data storage technologies. However, the limited availability of intrinsic 2D magnetic materials has driven efforts to induce and manipulate magnetism in otherwise nonmagnetic 2D systems through approaches such as chemical intercalation, defect engineering, and substitutional doping. Herein, we present a facile, chimie douce method for incorporating 3d transition metals (Cr, Co, and Ni) into the nonmagnetic PtSe 2 sublattice. This synthetic approach enables control over layer thickness of Pt 1–x M x Se 2 (M = Cr, Co, Ni) nanosheets by varying the M identity and annealing conditions. Comprehensive scattering and spectroscopic characterizations confirm the successful and homogeneous substitution of M atoms at the Pt site, rather than intercalation, and reveal a strong correlation between nanosheet thickness and the identity of the substituting metal. High-temperature annealing of the nanosheets promotes an irreversible transformation toward the bulk phase, allowing for detailed characterization of structural and magnetic properties. A case study of Pt 0.8 Cr 0.2 Se 2 reveals that nanosheet thickness plays a critical role in modulating local magnetic interactions. While Cr atoms in the as-synthesized few-layers-thick nanosheets exhibit predominantly short-range antiferromagnetic interactions, the emergence of short-range ferromagnetic exchange is revealed in the bulk material. Detailed ac susceptibility and remanent magnetization measurements further demonstrate that bulk Pt 0.8 Cr 0.2 Se 2 adopts a frustrated magnetic ground state with clear signatures of ferromagnetic cluster-glass behavior. The systematic investigation presented herein establishes a clear and robust protocol for the synthesis and in-depth characterization of 2D transition-metal-substituted PtSe2 materials with varying layer thickness and paves a path toward their realization in spintronic and magnetic device applications.

crystallinity↗

DOE OSTI2022

A Review of Scalable Hexagonal Boron Nitride ( h -BN) Synthesis for Present and Future Applications

Hexagonal boron nitride (h-BN) is a layered inorganic synthetic crystal exhibiting high temperature stability and high thermal conductivity. As a ceramic material it has been widely used for thermal management, heat shielding, lubrication, and as a filler material for structural composites. Recent scientific advances in isolating atomically thin monolayers from layered van der Waals crystals to study their unique properties has propelled research interest in mono/few layered h-BN as a wide bandgap insulating support for nanoscale electronics, tunnel barriers, communications, neutron detectors, optics, sensing, novel separations, quantum emission from defects, among others. Realizing these futuristic applications hinges on scalable cost-effective high-quality h-BN synthesis. Here, in this work, the authors review scalable approaches of high-quality mono/multilayer h-BN synthesis, discuss the challenges and opportunities for each method, and contextualize their relevance to emerging applications. Maintaining a stoichiometric balance B:N = 1 as the atoms incorporate into the growing layered crystal and maintaining stacking order between layers during multi-layer synthesis emerge as some of the main challenges for h-BN synthesis and the development of processes to address these aspects can inform and guide the synthesis of other layered materials with more than one constituent element. Finally, the authors contextualize h-BN synthesis efforts along with quality requirements for emerging applications via a technological roadmap.

2D materials↗

DOE OSTI2024

Two–Photon Printing of Base–Catalyzed Resins Involving Thiol–Michael Network Formation

Two-photon printing is accomplished using a photobase generator, 2-(2-nitrophenyl)-propyloxycarbony tetramethyl guanidine, to locally catalyze thiol-ene coupling between multifunctional monomers while mitigating chain-growth polymerization with free radical scavengers. Microstructures printed from base-catalyzed resins exhibit higher resolution (linewidths < 400 nm) and lower print error (<3%) than analogous microstructures printed using a photosensitive, free radical initiator. Further, Raman spectroscopy reveals that resins polymerized using the photobase generator in the presence of free radical scavengers exhibit higher selectivity of thiol-ene coupling over radical polymerization, resulting in stiffer, more uniform polymer networks. The base-catalyzed resins are capable of producing 3D microstructures printed with high accuracy and minimal post-processing defects. As a result, a direct comparison between free radical and base-initiated resins highlights the need for mindful consideration of how chemical reaction pathway influences printability and network end-properties when designing resins.

36 MATERIALS SCIENCE↗

DOE OSTI2026

Global symmetry and integral constraint on superconformal lines in four dimensions

We study properties of point-like impurities preserving flavor symmetry and supersymmetry in four-dimensional 𝒩 = 2 field theories. At large distances, such impurities are described by half-BPS superconformal line defects. By working in the AdS 2 × S 2 conformal frame, we develop a novel and simpler way of deriving the superconformal Ward identities relating the various two-point functions of flavor current multiplet operators in the presence of the defect. We use these relations to simplify a certain integrated two-point function of flavor current multiplet operators that, in Lagrangian theories, can be computed using supersymmetric localization. The simplification gives an integral constraint on the two-point function of the flavor current multiplet superconformal primary with trivial integration measure in the AdS 2 × S 2 conformal frame. We provide several consistency checks on our Ward identities.

extended supersymmetry↗

DOE OSTI2021

Potassium-Containing α-MnO 2 Nanotubes: The Impact of Hollow Regions on Electrochemistry

α-MnO 2 type materials have been studied as electrode materials in rechargeable batteries and electrocatalysts due to their 2 × 2 tunneled crystal structures capable of accommodating cations and their tunable physiochemical properties. In this study, we deliberately synthesized K + containing α-MnO 2 (K 0.9 Mn 8 O 16 ) hollow nanotubes varying the dimensions of the hollow regions and level of surface defects. The K 0.9 Mn 8 O 16 nanotube material samples have similar crystallinity, thermal stability, and average Mn oxidation state. Oxygen surface defects in the hollow regions were revealed through detailed studies using electron energy loss spectroscopy. The impact of the hollow regions and associated surface defects on the electrochemistry of K x Mn 8 O 16 were investigated using cyclic voltammetry, galvanostatic intermittent titration technique, and galvanostatic cycling. The K 0.9 Mn 8 O 16 nanotubes with a large hollow region (~30 nm) and higher level of surface defects show higher apparent lithium ion diffusion coefficients and lower polarization compared to the nanotubes with a small hollow region (~10 nm). In-situ lithiation demonstrated that the dimensions of the nanotube walls expanded, but the hollow region did not change in size as result of lithiation. Furthermore, this research demonstrates that tuning particle architecture and surface defects can positively impact functional behavior of electrochemical storage materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2020

Thin Film Characterization on Cu/SnAg Solder Interface for 3D Packaging Technologies

Copper is a commonly used interconnect metal in microelectronic interconnects due to its exceptional electrical and thermal properties. Particularly in applications of the 2.5 and 3D integration, Cu is utilized in through-silicon-vias (TSVs) and flip chip interconnects between microelectronic chips for providing miniaturization, lower power and higher performance than current 2D packaging approaches. Furthermore, SnAg capped Cu pillars are a common high-density interconnect technology for flip chip bonding. For these interconnects, specific properties of the Cu surface, such as roughness and cleanliness, are an important factor in the process to ensure quality solder bumps. During electroplating, tight processing parameters must be met so that defects are avoided, and high bump uniformity is achieved. An understanding of the interactions at the solder and Cu pillar interface is needed, based on the electroplating parameters, to determine the best method for populating solder on the wafer surface. In this study, surface treatment techniques such as oxygen plasma cleaning were performed on the Cu surfaces and the SnAg plating chemistry for depositing the solder were evaluated through hull cell testing to qualitatively determine the range of current densities to investigate. It was observed that current density while plating played a large role in solder bump deposition morphology. At the higher current densities greater than 60 mA/cm 2 , bump height non-uniformity and dendritic growth are observed and at lower current densities, less than or equal to 60 mA/cm 2 , uniform, continuous bump height occurred.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Manufacturing Dissolvable Alloy Components using ShAPE: A Study on Solid Phase Processing of Mg-W Composites and WJ11 Alloys

Dissolvable alloys and composites are an emerging class of materials that demonstrate tailored sorptivity in corrosive environments. This work explored the viability of solid phase processing (SPP) techniques, namely the shear assisted processing and extrusion (ShAPETM) method, to manufacture dissolvable magnesium composites and alloys components such as rods and tubes. The study also determined the effects of material composition and manufacturing process conditions on material microstructures developed during SPP and the resulting performance of the components. Explicit properties of interest included ultimate tensile strength, ultimate compressive strength, and yield strength. The application fields of interest for dissolvable alloys were identified as oil-and-gas operations and biomedical implants. Accordingly, PNNL collaborated with industrial and academia partners, Fortek Industries, Houston and University of Pittsburgh, during the course of this project for material and ShAPE process development. PNNL determined the viability of the using ShAPE to process the custom-designed materials provided by the project partners. This was done by identifying process parameters such as tool rotation rate, tool plunge rate, and process cooling optimal for manufacturing components with consolidated microstructures. Subsequently, PNNL also performed microstructural characterization on unprocessed and processed samples and mechanical property testing. One of the major findings from this work is that ShAPE was able to manufacture dissolvable magnesium composite and alloy rods and tubes with consolidated homogeneous microstructures and minimal macroscale defects on component surfaces. It was observed that samples processed via ShAPE demonstrated an average grain size < 2 - 5 µm, which was markedly lower than that of the precursors with 8 – 13 µm grains. Results showed that the ShAPE synthesized dissolvable magnesium composite and alloy strength was on par with or better than those components that were manufactured using traditional manufacturing processes such as forging and extrusion. It is noteworthy that the ShAPE samples were made with considerably lower number of process steps.

36 MATERIALS SCIENCE↗