Metallization of Quantum Material GaTa4Se8 at High Pressure
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99 GENERAL AND MISCELLANEOUS↗
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Modeling of Electro-Magneto-Thermo-Mechanical Interactions in High Voltage Materials and Structures for Electric Propulsion
The growing interest in developing high-voltage-, high-power-capable electrical components for electric aircraft propulsion requires a more in-depth understanding of their electrical characteristics, critical material responses, and their synergistic influence on the overall performance of the system. A model that can accurately replicate the electrical, magnetic, thermal, and mechanical operating stresses and successfully predict the performance of the components will help engineers optimize the system design for a given airframe and powertrain.
electric propulsion↗
Exploring strain rate effects upon 3D materials using high speed in situ X-ray tomoscopy
Cellular materials are ubiquitous in our modern society. They may be stochastic gas-blown foams (e.g., polyurethane), foamed starches (e.g., cereals), or, in this case, 3D printed microlattices. Failure in these materials is often driven by surface or sub-surface defects, which may be nucleated at a surface roughness, an interior void, or inclusion interfaces that may not be typically observable. Obfuscating our understanding further, bulk materials are known to exhibit strain-rate-dependent mechanical response, making a subsurface understanding of damage even more critical. For the first time, an in situ uniaxial mechanical loading stage that simultaneously rotates specimens up to 18 Hz was fielded at a synchrotron for 3D tomographic imaging. This capability opens a plethora of materials science opportunities to explore strain rate effects in materials and examining deformation, fracture, and delamination’s (in composites) for a complete 3D picture (movie) of material response. We demonstrate the deformation of 3D printed polymer lattice structures, of three different material types, at 0.25, 1.1, and 2.2 s −1 strain rates. We successfully imaged the 3D deformation of these materials and can directly compare the same printed structure to the three material types at three strain rates, all in 3D. Material point method simulations were applied to one of the materials to better understand the role of voids on the 3D printed structure’s performance.
36 MATERIALS SCIENCE↗
SA-GAT-SR: self-adaptable graph attention networks with symbolic regression for high-fidelity material property prediction
Recent advances in machine learning have demonstrated an enormous utility of deep learning approaches, particularly Graph Neural Networks (GNNs) for materials science. These methods have emerged as powerful tools for high-throughput prediction of material properties, offering a compelling enhancement and alternative to traditional first-principles calculations. While the community has predominantly focused on developing increasingly complex and universal models to enhance predictive accuracy, such approaches often lack physical interpretability and insights into materials behavior. Here, we introduce a novel computational paradigm—Self-Adaptable Graph Attention Networks integrated with Symbolic Regression (SA-GAT-SR)—that synergistically combines the predictive capability of GNNs with the interpretative power of symbolic regression. Our framework employs a self-adaptable encoding algorithm that automatically identifies and adjust attention weights so as to screen critical features from an expansive 180-dimensional feature space while maintaining O(n) computational scaling. The integrated SR module subsequently distills these features into compact analytical expressions that explicitly reveal quantum-mechanically meaningful relationships, achieving 23 × acceleration compared to conventional SR implementations that heavily rely on first-principle calculations-derived features as input. This work suggests a new framework in computational materials science, bridging the gap between predictive accuracy and physical interpretability, offering valuable physical insights into material behavior.
36 MATERIALS SCIENCE↗
A survey of compatibility of materials with high pressure oxygen service
The available information on the compatibility of materials with oxygen as applied to the production, transport, and applications experience of high pressure liquid and gaseous oxygen is compiled. High pressure is defined as about 2000 to 3000 psia. Since high pressure projections sometimes can be made from lower pressure data, some low pressure data are also included. Low pressure data are included if they are considered helpful to a better understanding of the behavior at high pressures.
Hust, J. G.↗
Shielding materials for highly penetrating space radiations
Interplanetary travel involves the transfer from an Earth orbit to a solar orbit. Once outside the Earth's magnetosphere, the major sources of particulate radiation are solar cosmic rays (SCR's) and galactic cosmic rays (GCR's). Intense fluxes of SCR's come from solar flares and consist primarily of protons with energies up to 1 GeV. The GCR consists of a low flux of nuclei with energies up to 10(exp 10) GeV. About 70 percent of the GCR are protons, but a small amount (0.6 percent) are nuclei with atomic numbers greater than 10. High energy charged particles (HZE) interact with matter by transferring energy to atomic electrons in a Coulomb process and by reacting with an atomic nucleus. Energy transferred in the first process increases with the square of the atomic number, so particles with high atomic numbers would be expected to lose large amounts of energy by this process. Nuclear reactions produced by (HZE) particles produce high-energy secondary particles which in turn lose energy to the material. The HZE nuclei are a major concern for radiation protection of humans during interplanetary missions because of the very high specific ionization of both primary and secondary particles. Computer codes have been developed to calculate the deposition of energy by very energetic charged particles in various materials. Calculations show that there is a significant buildup of secondary particles from nuclear fragmentation and Coulomb dissociation processes. A large portion of these particles are neutrons. Since neutrons carry no charge, they only lose energy by collision or reaction with a nucleus. Neutrons with high energies transfer large amounts of energy by inelastic collisions with nuclei. However, as the neutron energy decreases, elastic collisions become much more effective for energy loss. The lighter the nucleus, the greater the fraction of the neutron's kinetic energy that can be lost in an elastic collision. Thus, hydrogen-containing materials such as polymers are most effective in reducing the energy of neutrons. Once neutrons are reduced to very low energies, the probability for undergoing a reaction with a nucleus (the cross section) becomes very high. The product of such a reaction is often radioactive and can involve the release of a significant amount of energy. Thus, it is important to provide protection from low energy neutrons during a long duration space flight. Among the light elements, lithium and boron each have an isotope with a large thermal neutron capture cross section, Li-6 and B-10. However, B-10 is more abundant in the naturally-occurring element than Li-6, has a thermal neutron capture cross section four times that of Li-6, and produces the stable products, He-4 and Li-7 in the interaction while Li-6 produces radioactive tritium (H-3). Thus, boron is the best light-weight material for thermal neutron absorption in spacecraft. The work on this project was focused in two areas: computer design where existing computer codes were used, and in some cases modified, to calculate the propagation and interactions of high energy charged particles through various media, and materials development where boron was incorporated into high performance materials.
Kiefer, Richard L.↗
Method for compression testing of composite materials at high strain rates
A method is presented for testing composite materials in compression at strain rates up to approximately 500 per s. The method uses a thin ring specimen (4 in. in diameter, 1 in. wide, six-eight plies thick) loaded dynamically by an external pressure pulse applied explosively through a liquid. Strains in the specimen and in a steel calibration ring are recoorded with a digital processing oscilloscope. Results are plotted by an x-y plotter in the form of a dynamic stress-strain curve. Data analysis is based on a numerical solution of the equation of motion. A computer program is used which involves smoothing and approximation of the strain magnitude, strain rate, and strain acceleration. Dynamic stress-strain curves obtained for 0-deg and 90-deg specimens of two graphite/epoxy composites are presented.
Daniel, I. M.↗
TID Effects of High-Z Material Spot Shields on FPGA Using MPTB Data
An experiment on the Microelectronics and Photonics Test Bed (MPTB) was testing lield programmable gate arrays using spot shields to extend the life of some of the devices being tested. It was expected that the unshielded parts would fail from a total ionizing dose (TID) and yet the opposite occurred. The data show that the devices failing from the TID effects are those with the spot shields attached. This effort is to determine the mechanism by which the environment is interacting with the high-Z material to enhance the TID in these field programmable gate arrays.
Hardage, Donna↗
Evaluation of materials for high performance solar arrays
A program has been underway to evaluate materials for advanced solar arrays which are required to provide power to weight ratios up to 100 W/kg. Severe mission environments together with the lack of knowledge of space environmental materials degradation rates require the generation of irradiation and outgassing engineering data for use in the initial design phase of the flight solar arrays. Therefore, approximately 25 candidate array materials were subjected to selected mission environments of vacuum, UV, and particle irradiation, and their mechanical and/or optical properties were determined where appropriate.
Whitaker, A. F.↗
Local structural investigation of non-crystalline materials at high pressure: the case of GeO 2 glass
Abstract Local structures play a crucial role in the structural polyamorphism and novel electronic properties of amorphous materials, but their accurate measurement at high pressure remains a formidable challenge. In this article, we use the local structure of network-forming GeO 2 glass as an example, to present our recent approaches and advances in high-energy x-ray diffraction, high-pressure x-ray absorption fine structure, and ab initio first-principles density functional theory calculations and simulations. Although GeO 2 glass is one of the best studied materials in the field of high pressure research due to its importance in glass theory and geophysical significance, there are still some long-standing puzzles, such as the existence of appreciable distinct fivefold [5] Ge coordination at low pressure and the sixfold-plus [6+] Ge coordination at ultrahigh pressure. Our work sheds light on the origin of pressure-induced polyamorphism of GeO 2 glass, and the [5] Ge polyhedral units may be the dominant species in the densification mechanism of network-forming glasses from tetrahedral to octahedral amorphous structures.
Physics↗
Enabling high areal capacity for Co-free high voltage spinel materials in next-generation Li-ion batteries
The rapidly growing technological demand for lithium-ion batteries has prompted the development of novel cathode materials with high energy density, low cost, and improved safety. High voltage spinel, LiNi 0.5 Mn 1.5 O 4 (LNMO), is one of the most promising candidates yet to be commercialized. The two primary obstacles for this material are the inferior electronic conductivity and fast capacity degradation in full cells due to the high operating voltage. By systematically addressing these limitations, we successfully develop a thick LNMO electrode with areal capacity loadings up to 3 mAh·cm –2 . The optimized thick electrode is paired with a commercial graphite anode at both the coin cell and pouch cell level, achieving a full cell capacity retention as high as 72% and 78%, respectively, after 300 cycles. We attribute this superior cycling stability to careful optimizations of cell components and testing conditions, with a specific focus improving electronic conductivity and high voltage compatibility. These results suggest precise control of materials quality, electrode architecture and electrolyte optimization can soon support the development of a cobalt-free battery system based on a thick LNMO cathode (>4 mAh·cm 2 ), which will eventually meet the needs of next-generation Li-ion batteries with reduced cost, improved safety, and assured sustainability.
25 ENERGY STORAGE↗
Wholly Sustainable, Cost-Effective Carbon Fiber-Nylon Compounds CRADA 592 (Final Report)
Carbon fiber composites have attracted considerable attention due to the potential for substantial mass savings, with many examples now implemented in the low-volume luxury car market. However, migration to higher volume applications has been hindered by: (a) high material cost, (b) high processing times, and (c) perception of low Sustainability. This project will address all three of these barriers: (a) carbon fiber material to replace aluminum in structural components at a cost penalty of no more than $5/Kg-saved (aka weight buy), (b) fitting into high-rate processes for automotive production like injection molding, and (c) end-to-end Sustainable material – based on post industrial waste carbon fiber and nylon 66 and ability to recycle end-of-life auto parts. The opportunity lies in combining DowAksa capabilities in carbon fiber manufacturing, resin chemistry intermediate production with the unique testing capabilities inherent within PNNL. The teams from PNNL and DowAksa held several meetings virtually and in-person in Michigan and at PNNL, including a lab tour at PNNL. Throughout, the teams discussed DowAksa material sources, commercially available recycled base materials, and preliminary material properties. The teams also engaged in multiple discussions and evaluations of potential automotive applications based on the ideas suggested by PNNL. The teams discussed several potential automotive applications in which recycled carbon fiber and recycled PA resin can be used. The PNNL team identified 38 cast aluminum components that can potentially be assessed for redesign using the DowAksa materials system. The PNNL team also identified 27 polyamide components. The teams discussed the lists and narrowed it down to a handful of applications that are exterior and interior to common vehicle architectures. The team also considered semi-structural and structural components and short-listed the highest potential candidates, such as cross-car-beam. The cross-car beam was considered to be highly suitable and potentially viable demonstration applications based on the properties of the materials as well as the weight savings potentials and the reduction in embodied energy by utilizing wholly sustainable materials, since both materials, carbon fiber and resin, were derived from recycled materials. The next step was to reach out to potential OEMs and/or Tier1s who were interested in exploring such technology for future applications. However, the project was terminated, and no further discussions or exchange of information took place. No new data were generated, including no IP and no publications.
36 MATERIALS SCIENCE↗
New bipolar host materials for high power efficiency green thermally activated delayed fluorescence $\mathrm{OLEDs}$
We report four bipolar molecules, namely m-CzPym, p-CzPym, m-CzTrz, and p-CzTrz, with carbazole (Cz) donor and a benzonitrile-substituted pyrimidine (Pym) or triazine (Trz) acceptor core were synthesized and characterized. The electron deficiency of heteroaryl cores together with the substitution pattern of benzonitrile were employed to tune the energy levels as well as the thermally activated delayed fluorescence (TADF) characteristics. The four molecules exhibited TADF behavior with inferior photoluminescent quantum yields (PLQYs) that limit their applications as emitters. These bipolar molecules were employed as TADF host materials for the benchmark TADF emitter 4CzIPN to achieve high-performing green TADF organic light-emitting diodes (OLEDs). Among the molecules, m-CzPym-hosted TADF-OLEDs achieved a maximum external quantum efficiency (EQE max ) of 31.5%, maximum power efficiency (PE max ) of 95.6 lm/W, and maximum current efficiency (CE max ) of 100.2 cd/A. Notably, p-CzPym-hosted TADF-OLEDs also achieved a PE max of 116.5 lm/W, turn-on voltage of 2.5 V, and impressive low efficiency roll-off performance (>89% of EQE max at 5000 cd/m 2 ), representing one of the highest efficiencies ever reported in 4CzIPN-doped devices. The high device efficiency can be ascribed to the balanced ambipolar carrier-transporting character of the host materials and high PLQY as well as the outstanding light outcoupling efficiency of the emitting layer.
42 ENGINEERING↗
Laser-induced damage-growth threshold at 351 nm in the nanosecond regime in dielectric coatings employing different high-index materials
The laser-damage performance of HfO 2 /SiO 2 and Al 2 O 3 /SiO 2 mirrors was investigated at a laser wavelength of 351 nm with nanosecond pulse durations. A method was developed to quantify the laser-induced damage-growth threshold under conditions relevant to high-repetition-rate, large-aperture laser systems. The results suggest that the damage-growth performance cannot be inferred from the corresponding damage-initiation threshold that is commonly used to evaluate the performance of optical materials. Here, a systematic difference was also observed in the performance between these two groups of high-index materials, with the Al 2 O 3 /SiO 2 mirrors exhibiting about twofold improvement in the damage-growth threshold.
36 MATERIALS SCIENCE↗
Physical interpretation and application of principles of ultrasonic nondestructive evaluation of high-performance materials
An ultrasonic measurement system employed in the experimental interrogation of the anisotropic properties (through the measurement of the elastic stiffness constants) of the uniaxial graphite-epoxy composites is presented. The continuing effort for the development of improved visualization techniques for physical parameters is discussed. The background is set for the understanding and visualization of the relationship between the phase and energy/group velocity for propagation in high-performance anisotropic materials by investigating the general requirements imposed by the classical wave equation. The consequences are considered when the physical parameters of the anisotropic material are inserted into the classical wave equation by a linear elastic model. The relationship is described between the phase velocity and the energy/group velocity three dimensional surfaces through graphical techniques.
Miller, James G.↗
Experimental X-ray Stress Analysis Procedures for Ultra High Strength Materials
X-ray stress analysis procedures for accurate measurement of elastic strain in high strength steels
ELASTIC STRENGTH↗
Composite Materials with Distinctive Behaviors under High Electric Fields: I - Material Switches to 'High Resistive' State
Electrically conductive silver filled epoxy ECF-563 preform, sandwiched between gold contact pads exhibits intermittent current-voltage characteristics with switching to 'high resistive' state under applied bias voltage.
composite materials↗
Development of Highly Fluorescent Materials Based on Thiophenylimidazole Dyes
Organic fluorescent materials are expected to find many potential applications in optical devices and photo-functionalized materials. Although many investigations have been focused on heterocyclic compounds such as coumarins, bipyridines, rhodamines, and pyrrole derivatives, little is known for fluorescent imidazole materials. We discovered that one particular class of imidazole derivatives is highly fluorescent. A series of monomeric and polymeric based fluorescent dyes were prepared containing a thiophene unit at the second position of the imidazole ring. Dependence of fluorescence efficiency on parameters such as solvent polarity and substituent groups has been investigated. It was found that a formyl group at the 2-position of the thiophene ring dramatically enhance fluorescence properties. Ion recognition probes indicated their potential as sensor materials. These fluorophores have flexibility for introduction of versatile substituent groups that could improve the fluorescence efficiency and sensor properties.
Santos, Javier↗