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All sources NASA NTRS DOE OSTI

DOE OSTI2025

Structured liquid-based reconfigurable all-liquid optical fibers

Quartz optical fibers are brittle, difficult to repair, and lack reconfigurability, limiting their adaptability in underwater communication. To overcome these impediments, here we show reconfigurable all-liquid optical fibers (RAOFs) produced by structured liquid, tuned by the interfacial assembly and jamming of nanoparticle surfactants at the water-oil interface (interfacial tension <10 mN m -1 , refractive index contrast of 0.083). These RAOFs combine the structural stability of the interfacial assemblies with the inherent flexibility of liquids. They support real-time communication on an Ethernet platform (up to 1 Gbps), providing a practical alternative to conventional optical fibers for optical interconnects. Their liquid nature enables broken fibers to be repaired rapidly by a coalescence process. Their softness affords on-demand reconfigurability that enables in-situ fabrication of reconfigurable optical fibers and dynamic manipulation of signal transmission. RAOFs provide a versatile, self-healing, and resilient solution for optical communication systems in dynamic environments.

Zhao, Sai [City University of Hong Kong, Kowloon (↗

DOE OSTI2020

Imaging transient solidification behavior

Solidification processing offers the first opportunity to control microstructure, properties, and performance in metallic alloy components. Until recently, microstructural evaluations were limited to post-solidification characterization by destructive methods. We review the development of time-resolved, in situimaging techniques capable of capturing solid-liquid interfacial evolution in metallic alloys with high spatial and temporal resolution underdiverse solidification conditions relevant for applications ranging from conventional directional solidification, crystal growth, and casting,to welding and additive manufacturing. These experiments enable direct visualization of transient behaviors that would otherwise remain unknown, uniquely providinginsights into the physics that impact microstructure and defect development and strategies for microstructuralcontrol and defect mitigation. Understanding microstructural evolution and the characteristics that form under various solidification conditions is essential for the development of multiscale, experimentallyinformed predictive modeling. This is highlightedby solidification simulations that utilize in situmeasurements of solidification dynamics from state-of-the-art experimental techniques.

36 MATERIALS SCIENCE↗

NASA NTRS1997

Chemical Vapor Deposited SiC (SCS-0) Fiber-Reinforced Strontium Aluminosilicate Glass-Ceramic Composites

Unidirectional SrO Al2O3 2SiO2 glass-ceramic matrix composites reinforced with uncoated Chemical Vapor Deposited (CVD) SiC (SCS-0) fibers have been fabricated by hot-pressing under appropriate conditions using the glass-ceramic approach. Almost fully dense composites having a fiber volume fraction of 0.24 have been obtained. Monoclinic celsian, SrAl2Si2O8, was the only crystalline phase observed in the matrix by x-ray diffraction. No chemical reaction was observed between the fiber and the matrix after high temperature processing. In three-point flexure, the composite exhibited a first matrix cracking stress of approx. 231 +/- 20 MPa and an ultimate strength of 265 +/- 17 MPa. Examination of fracture surfaces revealed limited short length fiber pull-out. From fiber push-out, the fiber/matrix interfacial debonding and frictional strengths were evaluated to be approx. 17.5 +/- 2.7 MPa and 11.3 +/- 1.6 MPa, respectively. Some fibers were strongly bonded to the matrix and could not be pushed out. The micromechanical models were not useful in predicting values of the first matrix cracking stress as well as the ultimate strength of the composites.

Bansal, Narottam P.↗

DOE OSTI2020

Toward non-Si electronics: From remote epitaxy to layer splitting of 2D materials for mixed dimensional heterostructures

The current electronics has been mainly dominated by Si-based devices due to their mature processing system and exceptional cost-effectiveness. However, next generation electronics needs novel functionalities that cannot be realized by Si because of intrinsic limitation of Si. Accordingly, demand for non-Si electronics has been getting substantially high. Unfortunately, current methodology requires extremely high cost for non-Si materials, which impedes the progress in developing the non-Si based electronics. Here, I will discuss about our group’s efforts to address this issue. Our team recently conceived a new crystalline growth, termed as “remote epitaxy”, which can copy/paste crystalline information from substrates remotely through graphene, thus generating single-crystalline films on graphene. As interfacial binding energy is attenuated by inserting graphene at interface, the single-crystalline films can be easily exfoliated from the slippery graphene surface. Also, the graphene-coated substrates can be, in principle, reused infinitely to produce single-crystalline films. Thus, the remote epitaxy can produce non-Si semiconductor films with unprecedented cost efficiency while allowing additional flexible device functionality required for current ubiquitous electronics. Next, I will discuss about a layer splitting technique which can be a potential solution to overcome the problem in obtaining large-scale and monolayer 2D materials. A 2D material-based heterostructure has been intensively studied because of its unique device functionalities and novel physics. However, it is extremely challenging to secure large-scale and monolayer 2D materials because of following issues: 1) poor scalability for laboratory fabrication processes of 2D heterostructures and 2) lack of well-defined control parameters for kinetics of 2D materials and predictable number of layers of 2D materials. To resolve this issue, we conceived a new approach called “layer-resolved splitting” which obtains multiple monolayer from multilayer 2D materials by controlling interfacial toughness contrast. As this method is versatile and universal, we can, in principle, apply to all 2D materials. We succeeded in having large-scale, monolayer 2D materials through our approach and, thereby 2D heterostructures were demonstrated for functional devices. Lastly, I would like to discuss opportunities of mixed-dimensional heterostructure demonstrated by remote epitaxy and layer-resolved splitting. As they produce freestanding 3D bulk films and 2D atomic layers, a new type of 3D/2D heterostructures can be realized where a new physics and new device architecture are revealed. Therefore, I believe that a new opportunity will be discovered through the mixed-dimensional heterostructures.

Bae, Sang-Hoon↗

DOE OSTI2021

Mechanisms for long carrier lifetime in Cd(Se)Te double heterostructures

II–VI semiconductors are used in numerous electro-optical applications. For example, CdTe-based solar technology is cost competitive with other electricity generation sources, yet there is still significant room to improve. Carrier lifetime has historically been well below the radiative recombination limit. Lifetimes reaching beyond 100 ns can significantly enhance performance and enable novel device structures. Here, double heterostructures (DHs) with passivated interfaces demonstrate lifetimes exceeding 1 µs, yet this appears only for CdSeTe and not for CdTe DHs. We compare the passivation mechanisms in CdTe and CdSeTe DHs. CdSeTe lifetimes on the order of 1 µs correspond to a combination of superior intragrain lifetime, extremely low grain boundary recombination and greater Te4+ interfacial presence compared to CdTe.

36 MATERIALS SCIENCE↗

DOE OSTI2026

The Influence of Mesoscale Particle Structure on the Electrode Degradation and Resultant Electrochemistry of Lithium Ion Cells With Nickel Rich Lithium Nickel Manganese Cobalt Oxide Positive Electrodes

Nickel-rich lithium nickel manganese cobalt oxide, NMC (LiNi x Mn y Co z O 2 ), materials are desirable positive electrodes in lithium ion batteries, providing high capacity and energy density. The mesoscale structure of NMC materials is commonly a polycrystalline aggregate, providing opportunity for short lithium ion transport distance of the small primary particles, yet facile material handling due to the larger secondary particles. On (de)lithiation the NMC unit cell changes volume, where the anisotropic strain can result in secondary particle fracture. This secondary particle fracture process during cycling has been associated with several degradation modes of NMC materials in LIBs. In this work, a milling process was determined whereby the secondary particles could be pre-fractured with retention of the parent primary particle crystallographic structure, crystallite size, and morphology, providing the ability to unambiguously determine the influence of NMC secondary particle size and mesostructure on resultant functional behavior. The bulk and interfacial properties and electrochemistry of as-received commercially obtained polycrystal NMC811 (LiNi 0.8 Mn 0.1 Co 0.1 O 2 , PC NMC) and its milled MPC NMC counterpart were compared. The smaller secondary particle size, higher surface area MPC NMC was found to result in 1) greater cathode tortuosity, 2) reduced surface Ni on the cycled MPC cathodes consistent with surface reconstruction, and 3) increased Ni deposition on the anodes from cathode-anode crosstalk. These factors manifested in unfavorable electrochemical behavior of MPC with lower functional capacity at both 1C and C/10 rates and higher impedance over extended moderate voltage (dis)charge cycling.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Manufacturing scalability implications of materials choice in inorganic solid-state batteries

The pursuit of scalable and manufacturable all-solid-state batteries continues to intensify, motivated by the rapidly increasing demand for safe, dense electrical energy storage. Here, we describe the numerous, often conflicting implications of materials choices that have been made in the search for effective mitigations to the interfacial instabilities plaguing solid-state batteries. Specifically, we show that the manufacturing scalability of solid-state batteries can be governed by at least three principal consequences of materials selection: (1) the availability, scaling capacity, and price volatility of the chosen materials’ constituents, (2) the manufacturing processes needed to integrate the chosen materials into full cells, and (3) the cell performance that may be practically achieved with the chosen materials and processes. While each of these factors is, in isolation, a pivotal determinant of manufacturing scalability, we show that consideration and optimization of their collective effects and trade-offs is necessary to more completely chart a scalable pathway to manufacturing.

25 ENERGY STORAGE↗

NASA NTRS1992

Properties of powder-impregnated graphite/PEKK

Poly Ether Ketone Ketone (PEKK) powders were prepregged on AS4 (12K), IM7 (12K), and G30-500 (12K) carbon fibers and consolidated into unidirectional laminates. The preferred formulation of PEKK for the dry powder process was identified. Mechanical test data on panels prepared via the powder process agreed well with flex, short beam shear, and double cantilever beam values obtained previously on melt-impregnated material. IM7/PEKK composites showed superior mechanical properties to AS4/PEKK and G30-500/PEKK composites. Transverse flexural strength and fiber/resin contact angle correlated well as measures of the fiber/matrix interfacial strength.

Bucher, R. A.↗

DOE OSTI2020

Application of Dynamical System Scaling to Bubble Dynamics

Dynamical System Scaling (DSS) provides a useful method for analyzing, categorizing and scaling time-dependent processes. A key feature of DSS is the temporal displacement rate, D, which relates the natural process time to the reference clock time. Because of its property of being invariant under a two-parameter affine transformation, it provides an underlying basis for process scaling. Application of DSS to bubble dynamics serves to elucidate the physical significance of the temporal displacement rate and its role in scaling a variety of bubble dynamics processes. This paper shows that the temporal displacement rate consists of the sum of dimensionless groups that govern the bubble dynamics. Preserving the temporal displacement rate for a prototype and a scaled model results in similitude of the time-dependent normalized bubble size, growth rates and interfacial accelerations for different fluid conditions. For vapor bubble growth in a superheated liquid, it is shown that inertial controlled bubble growth occurs when D=0 and thermally controlled bubble growth occurs when D=1 .

dynamical system scaling, SMR, bubble dynamics, DS↗

DOE OSTI2024

Adaptively remeshed multiphysical modeling of resistance forge welding with experimental validation of residual stress fields and measurement processes

Welding processes used in the production of pressure vessels impart residual stresses in the manufactured component. Computational modeling is critical to predicting these residual stress fields and understanding how they interact with notches and flaws to impact pressure vessel durability. Here, in this work, we present a finite element model for a resistance forge weld and validate it using laboratory measurements. Extensive microstructural changes, near-melt temperatures, and large localized deformations along the weld interface pose significant challenges to Lagrangian finite element modeling. The proposed modeling approach overcomes these roadblocks in order to provide a high-fidelity simulation that can predict the residual stress state in the manufactured pressure vessel; a rich microstructural constitutive model accounts for material recrystallization dynamics, a frictional-to-tied contact model is coordinated with the constitutive model to represent interfacial bonding, and adaptive remeshing is employed to alleviate severe mesh distortion. An interrupted-weld approach is applied to the simulation to facilitate comparison to displacement measures. Several techniques are employed for residual stress measurement in order to validate the finite element model: neutron diffraction, the contour method, and the slitting method. Model-measurement comparisons are supplemented with detailed simulations that reflect the configurations of the residual-stress measurement processes themselves. The model results show general agreement with experimental measurements, and we observe some similarities in the features around the weld region. Factors that contribute to model-measurement differences are identified. Finally, we conclude with some discussion of the model development and residual stress measurement strategies, including how to best leverage the efforts put forth here for other weld problems.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Initial assessment of alternative carbon fiber geometries for design of cost-effective compressive performance: Size effect studies

Carbon fiber provides opportunity to reduce weight in structural composites, including wind turbine blades, due to the material's superior specific stiffness and specific strength compared to alternatives. Despite these advantages, cost and compressive performance are considered weaknesses for carbon fiber products available today. Studies to produce low-cost carbon fiber alternatives, including the use of textile-derived precursor systems, have shown progress and merit through the DOE/ORNL low-cost carbon fiber initiatives. Here, this work focuses on enabling increases in compressive strength through design of the carbon fiber geometry, applicable to both textile and conventional precursor systems, while also providing opportunities to reduce carbon fiber processing costs. Fiber-resin interface and fiber alignment are among the most frequently cited factors controlling composite compressive performance. However, it is believed that there is opportunity in traditionally unexplored routes to increasing compressive strength through alteration of the carbon fiber geometry by increasing the fiber area moment of inertia and/or the fiber perimeter and interfacial area. This paper presents initial results from manufacturing carbon fiber materials to assess the impacts of carbon fiber size on tested composite compressive performance with projected neutral or even beneficial impact on fiber and composite manufacturing economics. Carbon fiber systems with increasing size illustrate a favorable correlation for compressive performance greater than predicted from a micromechanical failure model. The manufacturing and mechanical test results support the hypothesis of this work that alterations to fiber geometry can be used to produce improvements of the compressive strength of carbon fiber reinforced polymers and provide incentive for related work in designing alternative shapes to further enhance compressive performance.

42 ENGINEERING↗

DOE OSTI2021

Temperature and radiation effects on brittle versus ductile fracture behavior in miscible phase boundaries: insight from atomistic simulations

Temperature- and irradiation-assisted failure mechanisms in miscible phase boundaries are clarified via atomistic calculations. We first establish the temperature-dependent brittle-to-ductile transition in U–Zr miscible phase boundaries. Our results confirm that these boundaries are mostly brittle at low temperatures and ductile at elevated temperatures. We then investigate the changes induced by irradiation on the fracture mechanisms in such phase boundaries. The irradiation-induced defect accumulation follows a multi-stage process that starts with the accumulation of isolated small dislocation loops before transitioning to the saturation and growth of larger dislocation loops and end up with a reorganization into forest dislocations. The accumulation of loops is the primary feature to participate in the delineation between brittle and ductile interfacial fracture in irradiated phase boundaries. At low damage levels, radiation defect interactions with the crack tip are limited and U–Zr miscible boundaries fail through the emission of dislocations ahead of the crack tip followed by brittle cleavage in agreement with the classical Griffith’s criterion for crack stability. At higher damage levels, the failure mode transitions from brittle crack growth to ductile void growth. In this case, the microcrack tip is blunted by the high density of pre-existing, radiation-induced defects in the vicinity of the crack. This interaction leads to the development and growth of a cavity at the interface as opposed to interfacial cleavage.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Performance degradation due to anodic failure mechanisms in lithium-ion batteries

Here, we report a mechano-chemical model for anodic degradation during fast-charging of nickel-manganese-cobalt (NMC)/graphite (C) cell due to SEI growth, lithium plating/stripping, dead lithium storage, and film fracture of composite SEI and plated lithium film. Degradation of the battery is analyzed for a range of charging rates from 1 to 6 C-rates, and the influence of plating mechanisms – lithium plating and dead lithium deposition and recovery during stripping – on the film resistance of the anode are accounted for in the model. Dynamic evolution of the interfacial properties is modeled using rule-of-mixture approach. Model predictions of plating associated stress fields are used to compute critical energy release rate for film cracking. The results indicate an increased tendency of fracture for thinner SEI film with lithium plating at higher charging rates. The process of reforming the cracked film absorbs a significant portion of the electrode current thereby reducing the cell capacity and plating efficiency. The mechano-chemical model provides an extensive analytical framework for understanding the synergistic coupling of anodic degradation mechanisms, prognosticating conditions of SEI failure, and evaluating the capacity fade and efficiency of lithium-ion battery.

25 ENERGY STORAGE↗

DOE OSTI2023

Irradiation-enhanced Interactions at UO 2 /Al 2 O 3 /Al Interfaces

Combustion synthesis is used to prepare thin UO 2 films on aluminum alloy substrates. This simple preparation method involves electrospraying uranyl nitrate + acetylacetone + 2-methoxyethanol solution on the substrate, followed by a short annealing at 350 or 550 °C. The irradiation of films with a 40 Ar 2+ ion beam (energy of 1.7 MeV and fluences of 7.7 × 10 16 and 1.3 × 10 17 ions/cm 2 ) is conducted to investigate irradiation-induced restructuring processes. High-resolution transmission electron microscopy (TEM) and X-ray photoelectron spectroscopy (XPS) investigations show that the annealing temperature significantly influences the crystallinity and stability of materials during irradiation. A small amount of Mg in the alloy substrate diffuses into the amorphous Al 2 O 3 interfacial layer between the film and the substrate. Local thermal spikes from the incoming ions facilitate the irradiation-induced mixing of immiscible Al 2 O 3 and UO 2 for the materials prepared at 350 °C. This mass diffusion produces relatively large cavities at the interface. Selective diffusion of a more significant amount of Mg for the materials prepared at 550 °C suppresses the mixing of the Al 2 O 3 interlayer with the film but forms Mg y U 1–y O 2±x solid solutions during irradiation. Local thermal heating triggers the precipitation of a discontinuous crystalline MgO layer close to the film surface. As a result, the enhanced and selective diffusion of Mg into the film makes the materials prepared at 550 °C more robust and mechanically stable than those prepared at 350 °C.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Driving forces for particle-based crystallization: From experiments to theory and simulations

The multi-step crystallization processes involving the formation of stable building blocks that subsequently assemble into a crystal are ubiquitous in mineral formation and biomineralization and are particularly attractive in materials synthesis. Utilizing these pathways offers the approach to overcoming the restrictions on the expression of various crystal faces imposed by the interfacial energy during monomer-by-monomer growth to unlock the breadth of architectures with unique properties. Further, controlling particle-based crystallization proved challenging despite its promise due to the complex interdependence of interfacial forces and their non-linear dependence on synthesis parameters. Here, the status of the development of state-of-the-art approaches to measuring interparticle forces and predictive theoretical models of particle-based crystallization are reviewed.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Visualizing Solution Structure at Solid-Liquid Interfaces using Three-Dimensional Fast Force Mapping

Amongst the challenges for a variety of research fields are the visualization of solid-liquid interfaces and understanding how they are affected by the solution conditions such as ion concentrations, pH, ligands, and trace additives, as well as the underlying crystallography and chemistry. Here, in this context, three-dimensional fast force mapping (3D FFM) has emerged as a promising tool for investigating solution structure at interfaces. This capability is based on atomic force microscopy (AFM) and allows the direct visualization of interfacial regions in three spatial dimensions with sub-nanometer resolution. Here we provide a detailed description of the experimental protocol for acquiring 3D FFM data. The main considerations for optimizing the operating parameters depending on the sample and application are discussed. Moreover, the basic methods for data processing and analysis are discussed, including the transformation of the measured instrument observables into tip-sample force maps that can be linked to the local solution structure. Finally, we shed light on some of the outstanding questions related to 3D FFM data interpretation and how this technique can become a central tool in the repertoire of surface science.

Nakouzi, Elias↗

NASA NTRS1991

Adhesion at metal interfaces

A basic adhesion process is defined, the theory of the properties influencing metallic adhesion is outlined, and theoretical approaches to the interface problem are presented, with emphasis on first-principle calculations as well as jellium-model calculations. The computation of the energies of adhesion as a function of the interfacial separation is performed; fully three-dimensional calculations are presented, and universality in the shapes of the binding energy curves is considered. An embedded-atom method and equivalent-crystal theory are covered in the framework of issues involved in practical adhesion.

Banerjea, Amitava↗

DOE OSTI2025

Ionic‐Liquid Free and Flexible Transistors Made of 2D Material Inks

The development of thin-film transistors (TFTs) using 2D materials is crucial for enabling scalable, low-cost, and flexible electronics. Currently, 2D TFTs with the highest performance have been achieved by using ionic-liquid gating (ILG), a technique suited for proof-of-concept studies. However, ILG suffers from slow switching speeds, temperature sensitivity, poor long-term stability, and integration challenges, making it unsuitable for practical use. Moreover, typical fabrication methods for 2D TFTs involve harsh conditions such as strong acids or high temperatures (>300 °C), limiting integration with flexible substrates. This work provides the first demonstration of an ILG-free, all-2D-material TFT fabricated onto a flexible substrate. Water-based graphene and hexagonal boron nitride (h-BN) inks are printed to deposit the electrodes and dielectric layers, respectively. The MoS 2 channel is produced via supramolecular interfacial self-assembly, yielding uniform, monolayer-rich films transferable to rigid and flexible substrates. The resulting TFTs operate below 3 V, exhibit negligible leakage current, and achieve field-effect mobilities up to 0.46 cm 2 V −1 s −1 (rising to 2.47 cm 2 V −1 s −1 with silver electrodes) measured under ambient conditions, while maintaining excellent mechanical flexibility. This work establishes a low-cost and scalable solution-processable platform for flexible electronics based on 2D materials that match requirements for practical applications.

2D materials↗