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All sources NASA NTRS DOE OSTI

DOE OSTI2023

Simulations in the era of exascale computing

Exascale computers — supercomputers that can perform 10 18 floating point operations per second — started coming online in 2022: in the United States, Frontier launched as the first public exascale supercomputer and Aurora is due to open soon; OceanLight and Tianhe-3 are operational in China; and JUPITER is due to launch in 2023 in Europe. Supercomputers offer unprecedented opportunities for modelling complex materials. In this Viewpoint, five researchers working on different types of materials discuss the most promising directions in computational materials science.

36 MATERIALS SCIENCE↗

NASA NTRS1971

Fire retardancy with structural materials

Impregnating wood with chemicals to reduce or prevent combustion is discussed. Basic types of materials for fireproofing purposes and methods of applications are described. It is concluded that effective fireproofing materials have been developed and their application to wooden structures represents acceptable safety management procedures.

Gardner, R. E.↗

DOE OSTI2020

Exploring the Charge Compensation Mechanism of P2-Type Na 0.6 Mg 0.3 Mn 0.7 O 2 Cathode Materials for Advanced Sodium-Ion Batteries

P2-type sodium layered transition metal oxides have been intensively investigated as promising cathode materials for sodium-ion batteries (SIBs) by virtue of their high specific capacity and high operating voltage. However, they suffer from problems of voltage decay, capacity fading, and structural deterioration, which hinder their practical application. Therefore, a mechanistic understanding of the cationic/anionic redox activity and capacity fading is indispensable for the further improvement of electrochemical performance. Here, a prototype cathode material of P2-type Na 0.6 Mg 0.3 Mn 0.7 O 2 is comprehensively investigated, which presents both cationic and anionic redox behaviors during the cycling process. By a combination of soft X-ray absorption spectroscopy and electroanalytical methods, we unambiguously reveal that only oxygen redox reaction is involved in the initial charge process, then both oxygen and manganese participate in the charge compensation in the following discharge process. In addition, a gradient distribution of Mn valence state from surface to bulk is disclosed, which could be mainly related to the irreversible oxygen activity during the charge process. Furthermore, we find that the average oxidation state of Mn is reduced upon extended cycles, leading to the noticeable capacity fading. Our results provide deeper insights into the intrinsic cationic/anionic redox mechanism of P2-type materials, which is vital for the rational design and optimization of advanced cathode materials for SIBs.

25 ENERGY STORAGE↗

DOE OSTI2024

Fusion Neutron Generator

The proposed code, named FROG (Fusion neutron Generator) is built upon the open-source particle transport Monte Carlo toolkit Geant4. Geant4 provides C++ classes that can be leveraged to build application-specific codes dealing with the transport of particles through matter. Geant4-based codes are applied in high-energy particle physics experiments, medical applications, shielding, and space applications for example. The FROG code allows the user to define the geometry of a neutron converter device shaped as a hollow cylinder, where a neutron breeding material such as lithium deuteride (LiD) is cladded by two concentric cylinders. Such neutron converter is then placed inside a regular nuclear fission reactor, where thermal neutrons will react with the neutron breeder material (typically, Lithium 6), and through a series of reactions, will generate high-energy neutrons – neutrons whose kinetic energy are around 14 MeV. The hollowed central portion can hold a specimen that will be bombarded by high-energy neutrons created inside the neutron breeding material. Figuratively speaking, this type of device transforms neutrons from thermal (~0.625 eV) to fusion (~14 MeV) energies and is sometimes termed “fusion-to-thermal neutron converters” in the literature. The code consists of C++ source file compiled and linked to generate an executable. The user can select the dimensions of the converter (radius, length, and thickness of the breeder material), the breeder material type, the cladding material, and the specimen material that will be activated or irradiated. As input, the neutron flux for a specific location inside a reactor, for instance, positions in ATR, is required. As output, the code predicts the number of high-energy neutrons produced, the total neutron flux and fluence as well as its detailed spectrum. The physics involved in such device is very complex, as it requires modeling neutron transport, light-ion (tritons) transport, as well as fusion reactions. The Geant4 toolkit provides the required physical models.

Martin, NicholasP. [Idaho National Laboratory (INL↗

NASA NTRS2018

Lightweight, Durable, and Multifunctional Electrical Insulation Material Systems for High Voltage Applications

Newly developed multilayer structures of well-known polymer insulation materials significantly improved dielectric breakdown voltage, VB, or dielectric strength, K, if well-bonded, when compared to those of single material insulations or the commercial SOA systems, such as Teflon-Kapton-Teflon (TKT), at the same overall thickness. To date, the greatest improvement of the new structures from a few candidate materials, including various types of Kapton PIs and PFA or PET as bond layer (BL), was about 61% higher than that of the Kapton PI alone films, 40.1 vs. 24.9 kV, which was translated to 86.3% decrease in insulation thickness, thus significant volume and weight reduction of the final system. However, it was of interest to note that most improvements of the multilayer structures occurred at thicker overall thicknesses, above ~ 0.15 mm. Extensive analyses also showed that K of the multilayer structures increased with (i) decreasing individual layer thickness regardless of material type, (ii) increasing total accumulated thickness of PI or overall PI/BL ratio, and (iii) increasing number of interface or total number of layers, but only above the aforementioned overall thickness limit. Increases in VB of the multilayer structures were directly correlated with damage evolution and failure mode. With further material-design-process optimizations of the multilayer structures, it was expected to achieve other multifunctionalities, such as high partial discharge (PD) resistance, improved durability, EMI shielding, and high thermal dissipation in addition to high dielectric strength. These new structures can be used in various high voltage and high temperature applications, such as future hybrid or all electric aircraft wiring and power transmission as well as many other non-aerospace high power cables, electronic parts and components, printed circuit board, and so forth. The multilayer insulation system can be easily processed and manufactured with various conductor types via calendaring, compression-molding, stamping, laminating, vacuum-bagging and autoclaving, or 3D printing, even for complex 3-D components. Based on their unique structural configurations and potential capabilities, the new insulation system was identified as micro-multilayer multifunctional electrical insulation (MMEI). Patent application of the MMEI concept and current design configurations was filed for a 1-year provisional application (OAI-58834, Serial No.: 62/659,234), pending conversion to a U.S. utility application. This paper presents details of the MMEI structures, their dielectric performance analyses, potential mechanisms, and commercial scaleup feasibility assessment.

Electric aircrafts↗

NASA NTRS2018

Lightweight, Durable, and Multifunctional Electrical Insulation Material Systems for High Voltage Applications

Multifunctional↗

DOE OSTI2023

A novel method for quantifying irradiation damage in nuclear graphite using Raman spectroscopy

Raman spectroscopy has long been used in studying irradiation damage in carbon/graphite materials. It is however unclear if the measurements from different types of materials are directly comparable. Further, decoupling the contribution from irradiation temperature and fluence to the total damage in nuclear graphite possessing irradiation damage gradient is currently not readily feasible as it requires a complete set of test reactor irradiation experiments over the relevant temperature and fluence range. A novel methodology has therefore been proposed and developed to quantify total irradiation damage evolution at crystal level based on graphite Raman G-band position shift. Specifically, G-band positions derived from a large number of spectra collected from the fractured surface of microfine-grained POCO ZXF-5Q graphite possessing proton irradiation damage gradient were plotted with open literature Raman data on HOPG, BEPO (AXGP graphite), PCEA and IG-110 graphite as a function of dpa. The total damage level within 2σ beam radius in this POCO graphite was estimated to be equivalent to ~2–5 dpa at ~350–370 °C. Derived G-band positions were then mapped to the three-stage amorphization trajectory model indicating beam centre area has entered the second stage, i.e., transitioning from nanocrystalline graphite into amorphous carbon. G-band position relative shift (ΔG) curve with a ‘turn-around’ peak as a function of total damage can be used for in-service lifetime prediction. Importantly, the developed methodology has the potential to ‘unify’ total damage levels across different grades of nuclear graphite caused by ion, neutron and proton irradiation at different temperatures.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

NASA NTRS1991

Design, optimization, and analysis of a self-deploying PV tent array

A tent shaped PV array was designed and the design was optimized for maximum specific power. In order to minimize output power variation a tent angle of 60 deg was chosen. Based on the chosen tent angle an array structure was designed. The design considerations were minimal deployment time, high reliability, and small stowage volume. To meet these considerations the array was chosen to be self-deployable, form a compact storage configuration, using a passive pressurized gas deployment mechanism. Each structural component of the design was analyzed to determine the size necessary to withstand the various forces to which it would be subjected. Through this analysis the component weights were determined. An optimization was performed to determine the array dimensions and blanket geometry which produce the maximum specific power for a given PV blanket. This optimization was performed for both lunar and Martian environmental conditions. Other factors such as PV blanket types, structural material, and wind velocity (for Mars array), were varied to determine what influence they had on the design point. The performance specifications for the array at both locations and with each type of PV blanket were determined. These specifications were calculated using the Arimid fiber composite as the structural material. The four PV blanket types considered were silicon, GaAs/Ge, GaAsCLEFT, and amorphous silicon. The specifications used for each blanket represented either present day or near term technology. For both the Moon and Mars the amorphous silicon arrays produced the highest specific power.

Collozza, Anthony J.↗

DOE OSTI2020

Quasilinear dispersion in electronic band structure and high Seebeck coefficient in CuFeS 2 -based thermoelectric materials

The earth-abundant natural mineral chalcopyrite CuFeS 2 is a potential n-type thermoelectric material because of its large Seebeck coefficient at high carrier concentrations. For a long time, the large Seebeck coefficient of CuFeS 2 has been attributed to a large electron effective mass, but the reasons for this and the unusual carrier concentration dependent behavior have rarely been discussed. Here, we systematically investigated the special transport behavior of CuFeS 2 and found the classical parabolic band model to be inadequate in explaining it. Our experimental and theoretical studies indicate that there are two flat electronic pockets at the and Z points of the Brillouin zone near the conduction band edge of CuFeS 2 that dominate the charge transport. These electronic pockets result from nonparabolic quasilinearly dispersing bands that give rise to a linear wave vector dependent energy (E ~ k) and a carrier density dependent effective mass (m* ~ m 0 n 1/3 ). Such a strong carrier concentration dependent carrier effective mass results in the high Seebeck coefficient of CuFeS 2 compound under a large carrier density. Here, the work demonstrates that quasilinearly dispersing bands can give strongly enhanced Seebeck coefficient, and could be useful in optimizing the properties of thermoelectric materials.

36 MATERIALS SCIENCE↗

NASA NTRS2019

Sublimation Protection Coatings for Thermoelectric Materials for Space Power Applications

The compounds such as Yb14MnSb11 are relatively new p-type thermoelectric materials, respectively. NASA's interest in these material are to replace the state-of-the-art Si-Ge legs of the current radioisotope thermoelectric generators (RTGs). Ideally, the hot end of this leg would operate at 1000 degrees C in the vacuum of space. These materials, however, suffer from a high sublimation rate at elevated temperatures and would require a coating in order to survive the required RTG lifetime of 14 years. The purpose of present work is to develop sublimation protection coatings for Yb14MnSb11 at temperatures up to 1000 degrees C. Coatings for Yb14MnSb11 present many challenges. The coating must not significantly react or interdiffuse with the substrate thereby degrading the substrate or consuming the coating, must remain intact and not crack or spall during thermal cycling prior to launch, and must be a good insulator both electrically and thermally so as not to provide a short circuit for either electron flow or heat through the coating rather than through the leg. Based on these requirements, several oxides have been selected as possible coating candidates. This paper discusses the development of slurry processes to deposit these oxides coatings on thermoelectric materials.

Sublimation↗

DOE OSTI2021

Emerging iongel materials towards applications in energy and bioelectronics

In the past two decades, ionic liquids (ILs) have blossomed as versatile task-specific materials with a unique combination of properties, which can be beneficial for a plethora of different applications. The additional need of incorporating ILs into solid devices led to the development of a new class of ionic soft-solid materials, named here iongels. Nowadays, iongels cover a wide range of materials mostly composed of an IL component immobilized within different matrices such as polymers, inorganic networks, biopolymers or inorganic nanoparticles. Here this review aims at presenting an integrated perspective on the recent progress and advances in this emerging type of material. We provide an analysis of the main families of iongels and highlight the emerging types of these ionic soft materials offering additional properties, such as thermoresponsiveness, self-healing, mixed ionic/electronic properties, and (photo)luminescence, among others. Next, recent trends in additive manufacturing (3D printing) of iongels are presented. Finally, their new applications in the areas of energy, gas separation and (bio)electronics are detailed and discussed in terms of performance, underpinning it to the structural features and processing of iongel materials.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Stabilizing Anionic Redox Chemistry in a Mn-Based Layered Oxide Cathode Constructed by Li-Deficient Pristine State

Li-rich cathode materials are of significant interest for coupling anionic redox with cationic redox chemistry to achieve high-energy-density batteries. However, lattice oxygen loss and derived structure distortion would induce serious capacity loss and voltage decay, further hindering its practical application. Herein, a novel Li-rich cathode material, O3-type Li 0.6 [Li 0.2 Mn 0.8 ]O 2 , is developed with the pristine state displaying both a Li excess in the transition metal layer and a deficiency in the alkali metal layer. Benefiting from stable structure evolution and Li migration processes, not only can high reversible capacity (≈329 mAh g -1 ) be harvested but also irreversible/reversible anionic/cationic redox reactions are comprehensively assigned via the combination of in/ex situ spectroscopies. Furthermore, irreversible lattice oxygen loss and structure distortion are effectively restrained, resulting in long-term cycle stability (capacity drop of 0.045% per cycle, 500 cycles). Altogether, tuning the Li state in the alkali metal layer presents a promising way for modification of high-capacity Li-rich cathode candidates.

anionic redox reactions↗

NASA NTRS1993

A fresh look at crater scaling laws for normal and oblique hypervelocity impacts

With the concomitant increase in the amount of man-made debris and an ever increasing use of space satellites, the issue of accidental collisions with particles becomes more severe. While the natural micrometeoroid population is unavoidable and assumed constant, continued launches increase the debris population at a steady rate. Debris currently includes items ranging in size from microns to meters which originated from spent satellites and rocket cases. To understand and model these environments, impact damage in the form of craters and perforations must be analyzed. Returned spacecraft materials such as those from LDEF and Solar Max have provided such a testbed. From these space-aged samples various impact parameters (i.e., particle size, particle and target material, particle shape, relative impact speed, etc.) may be determined. These types of analyses require the use of generic analytic scaling laws which can adequately describe the impact effects. Currently, most existing analytic scaling laws are little more than curve-fits to limited data and are not based on physics, and thus are not generically applicable over a wide range of impact parameters. During this study, a series of physics-based scaling laws for normal and oblique crater and perforation formation has been generated into two types of materials: aluminum and Teflon.

Watts, A. J.↗

NASA NTRS1993

Post-metamorphic brecciation in type 3 ordinary chondrites

Type 3.1-3.9 ordinary chondrites can be divided into two kinds: those in which the compositions of chondrule silicates are entirely consistent with metamorphism of type 3.0 material, and those in which the computational heterogeneity appears to be too extreme for in situ metamorphism. We present petrologic data for three LL3 chondrites of the second kind--Ngawi, ALH A77278 (both type 3.6), and Hamlet (type 3.9)--and compare these data with results for the first kind of LL3-4 chondrites. Given that chondrules form in the nebula and that metamorphic equilibration occurs in asteroids, our new data imply that Ngawi, A77278, Hamlet, and many other type 3 ordinary chondrites are post-metamorphic breccias containing materials with diverse metamorphic histories; they are not metamorphic rocks or special kinds of 'primitive breccias.' We infer also that metamorphism to type 3.1-3.9 levels produces very friable material that is easily remixed into breccias and lithified by mild shock. Thus, petrologic types and subtypes of chondrites indicate the mean metamorphic history of the ingredients, not the thermal history of the rock. The metamorphic history of individual type 1 or 2 porphyritic chondrules in type 3 breccias is best derived from olivine and pyroxene analyses and the data of McCoy et al. for unbrecciated chondrites. The new chondrule classification schemes of Sears, DeHart et al., appears to provide less information about the original state and metamorphic history of individual porphyritic chondrules and should not replace existing classification schemes.

Scott, E. R. D.↗

NASA NTRS1974

Physics associated with cavitation induced material damage

The role of cavitation in mechanical failure is discussed. Some of the most common types of material damage associated with the presence of cavitation are surface material removal, delamination and structural vibration. This occurs in external flows such as on propellers, hydrofoils, and high speed non-lifting surfaces. In internal flows, pipe bends, inlets, constructions, pumps and turbines are typical. Nominally nonflowing liquids are also susceptible in, for example, strong acoustic fields and high energy particle detectors. For flowing systems, Bernoulli's equation shows how a local pressure is reduced as the fluid's velocity is increased. At sufficiently high velocities, a tension can actually develop and this has, in fact, been demonstrated experimentally. Once the pressure is reduced below the fluid vapor pressure a vapor cavity can be nucleated. Various aspects of this process are simply shown by considering the flow over a lifting surface.

Peterson, F. B.↗

NASA NTRS1977

Semiconductor ohmic contact

A semiconductor device has one surface of P type conductivity material having a wide energy bandgap and a large crystal lattice parameter. Applied to the P type surface of the semiconductor device is a degenerate region of semiconductor material, preferably a group III-V semiconductor material, having a narrower energy bandgap. The degenerate region is doped with tin to increase the crystal lattice of the region to more closely approximate the crystal lattice of the one surface of the semiconductor device. The degenerate region is compensatingly doped with a P type conductivity modifier. An electrical contact is applied to one surface of the degenerate region forming an ohmic contact with the semiconductor device.

Hawrylo, Frank Zygmunt↗

NASA NTRS1999

Enhanced Boiling on Micro-Configured Composite Surfaces Under Microgravity Conditions

In order to accommodate the growing thermal management needs of future space platforms, several two-phase active thermal control systems (ATCSs) have evolved and were included in the designs of space stations. Compared to the pumped single-phase liquid loops used in the conventional Space Transportation System and Spacelab, ATCSs offer significant benefits that may be realized by adopting a two-phase fluid-loop system. Alternately, dynamic power systems (DPSs), based on the Rankine cycle, seem inevitably to be required to supply the electrical power requirements of expanding space activities. Boiling heat transfer is one of the key technologies for both ATCSs and DPSs. Nucleate boiling near critical heat flux (CHF) can transport very large thermal loads with much smaller device size and much lower pumping power. However, boiling performance deteriorates in a reduced gravity environment and operation in the CHF regime is precarious because any slight overload will cause the heat transfer to suddenly move to the film boiling regime, which in turn, will result in burnout of the heat transfer surfaces. New materials, such as micro-configured metal-graphite composites, can provide a solution for boiling enhancement. It has been shown experimentally that this type of material manifests outstanding boiling heat transfer performance and their CHF is also extended to higher values. Due to the high thermal conductivity of graphite fiber (up to 1,200 W/m-K in the fiber direction), the composite surfaces are non-isothermal during the boiling process. The composite surfaces are believed to have a much wider safe operating region (a more uniform boiling curve in the CHF regime) because non-isothermal surfaces have been found to be less sensitive to variations of wall superheat in the CHF regime. The thermocapillary forces formed by the temperature difference between the fiber tips and the metal matrix play a more important role than the buoyancy in the bubble detachment, for the bubble detachment manifests itself by a necking process which should not be weakened by reduced gravity. In addition, the composite surfaces introduce no extra pressure drop, no fouling and do not impose significant primary or maintenance costs. All of these suggest that this type of composite is an ideal material for the challenge of accounting for both reliability and economy of the relevant components applied in the ATCSs, the DPSs and other devices in future space missions. The aim of the proposed work is to experimentally investigate high nucleate pool boiling performance on a micro-configured metal-graphite composite surface and to determine the mechanisms of the nucleate boiling heat transfer both experimentally and theoretically. Freon-113 and water will be used as the test liquids to investigate wettability effects on boiling characteristics. The Cu-Gr and Al-Gr composites with various volume fractions of graphite fibers will be tested to obtain the heat transfer characteristic data in the nucleate boiling region and in the CHF regime. In the experiments, the bubble emission and coalescence processes will be recorded by a video camera with a magnifying borescope probe immersed in the working fluid. The temperature profile in the thermal boundary layer on the composite surfaces will be measured by a group of micro thermocouples consisting of four ultra fine micro thermocouples. This instrument was developed and successfully used to measure the temperature profile of evaporating liquid thin layers by the proposers in a study performed at the NASA/Lewis Research Center. A two tier model to explain the nucleate boiling process and the performance enhancement on the composite surfaces has been suggested by the authors. According to the model, the thicknesses of the microlayer and the macrolayer underneath the bubbles and mushrooms, can be estimated by the geometry of the composite surface. The experimental results will be compared to the predictions from the model, and in turn, to revise and improve it.

Zhang, Nengli↗

DOE OSTI2020

Wannier–Koopmans method calculations for transition metal oxide band gaps

The widely used density functional theory (DFT) has a major drawback of underestimating the band gaps of materials. Wannier–Koopmans method (WKM) was recently developed for band gap calculations with accuracy on a par with more complicated methods. WKM has been tested for main group covalent semiconductors, alkali halides, 2D materials, and organic crystals. Here we apply the WKM to another interesting type of material system: the transition metal (TM) oxides. TM oxides can be classified as either with d 0 or d 10 closed shell occupancy or partially occupied open shell configuration, and the latter is known to be strongly correlated Mott insulators. We found that, while WKM provides adequate band gaps for the d0 and d10 TM oxides, it fails to provide correct band gaps for the group with partially occupied d states. This issue is also found in other mean-field approaches like the GW calculations. We believe that the problem comes from a strong interaction between the occupied and unoccupied d-state Wannier functions in a partially occupied d-state system. We also found that, for pseudopotential calculations including deep core levels, it is necessary to remove the electron densities of these deep core levels in the Hartree and exchange–correlation energy functional when calculating the WKM correction parameters for the d-state Wannier functions.

36 MATERIALS SCIENCE↗