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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.
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This computational tool provides the standard Gibbs energy of formation for aqueous species, the dielectric constant and ionization constant of water, over a wide range of temperatures, pressures, and densities both above and below the critical point of water.
Innovative approaches are needed to improve the efficiency of oil recovery technologies to meet the growing demands of fossil-fuel based energy consumption. Enhanced oil recovery (EOR) methods such as low-salinity waterflooding and chemically tuned waterflooding aim to optimize the reservoir’s wetting properties, detaching oil globules from rock surfaces and allowing easier oil flow through pore throats. This wetting behavior is commonly quantified by contact angle measurements of the rock-oil-brine interface, which have been thoroughly investigated and theorized for many systems at ambient temperatures and pressures. However, few studies exist for extending contact angle theories away from ambient conditions. In this paper, we model the contact angles of a quartz-water-decane system at elevated temperatures using the surface tension component (STC) approach. Temperature-dependent van der Waals [Lifshitz-van der Waals (LW)] interactions and hydrogen-bonding (acid-base) interactions were calculated and are incorporated into the model for the quartz-water-decane interface. Additionally, the Hough and White procedure was used to create temperature-dependent dielectric functions of quartz, water, and normal decane for calculations of Hamaker coefficients. Hamaker coefficients calculated this way are highly linear with temperature and agree well with Israelachvili’s approximation. The acid-base interactions likely contribute the most to system wettability changes. Resulting contact angles of the quartz-water-decane system shift from water-wet (16°) to slightly water-wet (57.4°) as temperature increases. The model was also successfully verified for the quartz-air-water system. Our results can be used in future studies to determine optimal injected water compositions for specific rock-oil-brine and other systems with consideration of reservoir temperature.
Dielectric heating was explored as a means of calcining gypsum to produce stucco, the wallboard precursor, with lower water demand and therefore lower drying energy.
Hafnium oxide (HfO 2 ) is predominantly used as a high-index material in multi-layer dielectric coatings for high-peak- and high-average-power lasers, but laser damage often initiates within the HfO 2 layers despite their wide bandgap. Oxygen deficiency during deposition can introduce vacancy-related sub-bandgap states and absorptive defects, lowering damage resistance. This study investigates how oxygen flow during HfO 2 deposition with ion beam sputtering (IBS) affects its stoichiometry, defect formation, and nanosecond laser-induced damage threshold (LIDT) and whether single-layer trends predict multilayer performance. Single layers were deposited at varying oxygen flows, characterized for optical and structural properties, and tested for the LIDT at 1064 nm and 355 nm. Increasing oxygen flow drove the layer toward near-stoichiometric HfO 2 , reduced the refractive index, and altered the density of surface pinhole-like features. The single-layer LIDT at 355 nm increased with oxygen, whereas the 1064 nm LIDT was comparatively less sensitive to oxygen flow, consistent with the wavelength-dependent roles of absorptive precursors and microstructural defects. In contrast, a HfO 2 -based high-reflector (HR) showed a higher LIDT at lower oxygen flow, indicating that the family of damage precursors changes between single layers and multilayers; in stacks, structural properties such as stress, gas entrapment and thermal dissipation may outweigh the isolated absorptive defects found in single layers. These results demonstrate that the optimal oxygen flow condition depends on both LIDT wavelength and film architecture. We identified, for single layers, a 15–35 sccm window for maximizing the 1064 nm LIDT and a high-flow optimum (45 sccm) for the 355 nm LIDT and, for 355 nm HR stacks, a distinct lower-flow regime (~10 sccm).
In Plasma Medicine studies, the effect of non-thermal plasma (NTP) on biological targets is typically correlated with the amount of stable reactive oxygen and nitrogen species produced in a liquid medium. The effect of NTP and the response of the biological target on cellular redox mechanisms is overlooked in these investigations. Additionally, the influence of electrical properties of cells on the physical properties of NTP is neglected. Therefore, we used a floating electrode dielectric barrier discharge plasma to explore the impact of cell structure, size, and viability of the biological target on the physical properties of NTP. Lissajous figures were used to determine circuit capacitance and energy per cycle during NTP exposure of different cell suspensions. We show that both, structural integrity and active enzymic processes of cells change the electrical properties of NTP. Correlations were also drawn between NTP-produced hydrogen peroxide and nitrite with measured capacitance. Our studies indicate that the observed changes between different cell suspensions may be due to a feedback loop between the biological target and the NTP source. In future studies, a more detailed analysis is needed to improve the control of clinical NTP devices.
Detecting helium leakage is important in many applications, such as in dry cask nuclear waste storage systems. This work develops a helium detection system based on the relative permittivity (dielectric constant) difference between air and helium. This difference changes the status of an electrostatic microelectromechanical system (MEMS) switch. The switch is a capacitive-based device and requires a very negligible amount of power. Exciting the switch’s electrical resonance enhances the MEMS switch sensitivity to detect low helium concentration. This work simulates two different MEMS switch configurations: a cantilever-based MEMS modeled as a single-degree-freedom model and a clamped-clamped beam MEMS molded using the COMSOL Multiphysics finite-element software. While both configurations demonstrate the switch’s simple operation concept, the clamped-clamped beam was selected for detailed parametric characterization due to its comprehensive modeling approach. The beam detects at least 5% helium concentration levels when excited at 3.8 MHz, near electrical resonance. The switch performance decreases at lower excitation frequencies or increases the circuit resistance. The MEMS sensor detection level was relatively immune to beam thickness and parasitic capacitance changes. However, higher parasitic capacitance increases the switch’s susceptibility to errors, fluctuations, and uncertainties.
The 2017 Electrical and Electronics Technical Team Roadmap [11] proposes aggressive research and development targets aimed at improving power electronics technology to enable the mass-market penetration of electric-drive vehicles. Achieving these aggressive targets will require a decrease in cost (year 2025 cost target: $2.70/kW) and an increase in power density (year 2025 power density target: 100 kW/L) as compared with current on-road technology. Replacing traditional silicon device-based components with more efficient and higher-temperature wide-bandgap (WBG) semiconductor device-based components will enable increased power density. However, meeting the power density target will also require innovative thermal management solutions to increase the heat fluxes dissipated and allow for compact electronics packaging. This project evaluates, designs, and develops thermal management strategies that use dielectric fluid (single-phase heat transfer) as coolants.
Abstract A major hurdle to the successful deployment of high‐energy‐density lithium metal based batteries is dendrite growth during battery cycling, which raises safety and cycle life concerns. Coating the Li metal anode with a soft polymer layer has been previously shown to be effective in suppressing dendrite growth, leading to uniform lithium deposition even at high current densities. A 3D coarse‐grained molecular model to study the mechanism of dendrite suppression is presented. It is found that the most effective coatings delay or even prevent dendrites from penetrating the polymer layer during deposition. The optimal deposition can be achieved by jointly tuning the polymer stiffness and relaxation time. Higher polymer dielectric permittivity and coating thickness are also effective, but the deposition rate and, therefore, the charging current density is reduced. These findings provide the basis for rational design of soft polymer coatings for stable lithium deposition.
Abstract Photoinduced polarization and orbit–orbit interaction are important issues in hybrid perovskites toward developing optoelectronic functionalities. This paper identifies that photoinduced polarization occurs in hybrid perovskites with mixed‐cation methylammonium (MA)/formamidinium (FA) (MA x FA (1− x ) PbI 3 ) by measuring bulk polarization at 1 MHz in a magnetic field. Interestingly, when the internal dipole moment is increased upon increasing the MA:FA ratio, the photoinduced dipolar polarization can be substantially enhanced, clarifying the controversial issue of whether photoexcitation can induce a dielectric polarization within dipolar polarization regime in hybrid perovskites. Furthermore, upon increasing photoinduced dipolar polarization, it is found that the intrinsic orbit–orbit interaction between excitons can be increased, revealed by monitoring photocurrent change (Δ J sc ) upon switching the photoexcitation between linear and circular polarizations. This presents that organic cations are directly involved in the orbit–orbit interaction within band structures. Clearly, the studies provide an insightful understanding of the dipole moment effects on photoinduced dipolar polarization and orbit–orbit interaction between excitons in hybrid perovskites toward controlling the optoelectronic properties.
Room temperature semiconductor detector (RTSD) materials for γ-ray and X-ray radiation are in great demand for the nonproliferation of nuclear materials as well as for biomedical imaging applications. Halide perovskites have attracted great attention as emerging and promising RTSD materials. In this contribution, the material synthesis, purification, crystal growth, crystal structure, photoluminescence properties, ionizing radiation detection performance, and electronic structure of the inorganic halide perovskitoid compound TlPbI 3 are reported on. This compound crystallizes in the ABX 3 non-perovskite crystal structure with a high density of d = 6.488 g·cm –3 , has a wide bandgap of 2.25 eV, and melts congruently at a low temperature of 360 °C without phase transitions, which allows for facile growth of high quality crystals with few thermally-activated defects. High-quality TlPbI 3 single crystals of centimeter-size are grown using the vertical Bridgman method using purified raw materials. A high electrical resistivity of ≈10 12 Ω·cm is readily obtainable, and detectors made of TlPbI 3 single crystals are highly photoresponsive to Ag K α X-rays (22.4 keV), and detects 122 keV γ-rays from 57 Co radiation source. The electron mobility-lifetime product µ e τ e was estimated at 1.8 × 10 –5 cm 2 ·V –1 . A high relative static dielectric constant of 35.0 indicates strong capability in screening carrier scattering and charged defects in TlPbI 3 .
Abstract Nanocrystalline materials with superior properties are of great interest. Much is discussed about obtaining nanograins, but little is known about maintaining grain‐size uniformity that is critical for reliability. An especially intriguing question is whether it is possible to achieve a size distribution narrower than what Hillert theoretically predicted for normal grain growth, a possibility suggested—for growth with a higher growth exponent—by the generalized mean‐field theory of Lifshitz, Slyozov, Wagner (LSW), and Hillert but never realized in practice. Following a rationally designed two‐step sintering route, it has been made possible in bulk materials by taking advantage of the large growth exponent in the intermediate sintering stage to form a uniform microstructure despite residual porosity, and freezing the grain growth thereafter while continuing densification to reach full density. The bulk dense Al 2 O 3 ceramic thus obtained has an average grain size of 34 nm and a size distribution much narrower than Hillert's prediction. Bulk Al 2 O 3 with a grain‐size distribution narrower than the particle‐size distribution of starting powders is also demonstrated, as are highly uniform bulk engineering metals (refractory Mo and W‐Re alloy) and complex functional ceramics (BaTiO 3 ‐based alloys with superior dielectric strength and energy capacity).
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Abstract The emergence of ferroelectric and antiferroelectric properties in the semiconductor industry's most prominent high‐k dielectrics, HfO 2 and ZrO 2 , is leading to technology developments unanticipated a decade ago. Yet the failure to clearly distinguish ferroelectric from antiferroelectric behavior is impeding progress. Band‐excitation piezoresponse force microscopy and molecular dynamics are used to elucidate the nanoscale electric field‐induced phase transitions present in ZrO 2 ‐based antiferroelectrics. Antiferroelectric ZrO 2 is clearly distinguished from a closely resembling pinched La‐doped HfO 2 ferroelectric. Crystalline grains in the range of 3 – 20 nm are imaged independently undergoing reversible electric field induced phase transitions. The electrically accessible nanoscale phase transitions discovered in this study open up an unprecedented paradigm for the development of new nanoelectronic devices.
Solid electrolytes (SEs) have the potential to enhance the safety and performance of Li-metal batteries. However, the existence of grain boundaries in polycrystalline SEs presents a significant challenge for both ionic and electronic migration, promoting the propagation of detrimental lithium dendrites. This study compares the roles of grain boundaries in electrical properties of three distinct SEs including garnet-type Li 6.5 La 3 Zr 1.5 Ta 0.5 O 12 (LLZO), argyrodite-type Li 6 PS 5 Cl (LPSC), and NASICON-type Li 1+x+y Al x (Ti,Ge) 2-x Si y P 3-y O 12 (LATP). Results demonstrate that the electronic and ionic conductivities of solid-state electrolytes are affected differently by grain boundaries, depending on the specific type of electrolyte. For instance, LLZO and LATP experience dielectric breakdown at 3.7 and 5.3 V, respectively, while LPSC does not exhibit such behavior. Here, a new chemical modification is proposed that simultaneously alters the composition of both the surface and grain boundaries of SEs, ultimately reducing electronic conductivity for the LLZO SEs. Consequently, the proposed LLZO exhibits unprecedented dendrite-free cycling stability, achieving a remarkable 12 000-h lifetime at room temperature, surpassing conventional strategies such as surface coatings in dendrite mitigation. This study highlights the significance of modifying grain boundaries to design safe and durable Li-metal batteries. It provides new insights for developing SEs that are highly resistant to dendrite formation.
Strain engineering in perovskite oxides provides for dramatic control over material structure, phase, and properties, but is restricted by the discrete strain states produced by available high-quality substrates. Here, using the ferroelectric BaTiO3, production of precisely strain-engineered, substrate-released nanoscale membranes is demonstrated via an epitaxial lift-off process that allows the high crystalline quality of films grown on substrates to be replicated. In turn, fine structural tuning is achieved using interlayer stress in symmetric trilayer oxide-metal/ferroelectric/oxide-metal structures fabricated from the released membranes. Additionally, in devices integrated on silicon, the interlayer stress provides deterministic control of ordering temperature (from 75 to 425 °C) and releasing the substrate clamping is shown to dramatically impact ferroelectric switching and domain dynamics (including reducing coercive fields to <10 kV cm-1 and improving switching times to <5 ns for a 20 µm diameter capacitor in a 100-nm-thick film). In devices integrated on flexible polymers, enhanced room-temperature dielectric permittivity with large mechanical tunability (a 90% change upon ±0.1% strain application) is demonstrated. This approach paves the way toward the fabrication of ultrafast CMOS-compatible ferroelectric memories and ultrasensitive flexible nanosensor devices, and it may also be leveraged for the stabilization of novel phases and functionalities not achievable via direct epitaxial growth.
The unusual electronic states found in topological materials can enable a new generation of devices and technologies, yet a long-standing challenge has been finding materials without deleterious parallel bulk conduction. This can arise either from defects or thermally activated carriers. In this study, the criteria that materials need to meet to realize transport properties dominated by the topological states, a necessity for a topological device, are clarified. This is demonstrated for 3D topological insulators, 3D Dirac materials, and 1D quantum anomalous Hall insulators, though this can be applied to similar systems. The key parameters are electronic bandgap, dielectric constant, and carrier effective mass, which dictate under what circumstances (defect density, temperature, etc.) the unwanted bulk state will conduct in parallel to the topological states. As these are fundamentally determined by the basic atomic properties, simple chemical arguments can be used to navigate the phase space to ultimately find improved materials. This will enable rapid identification of new systems with improved properties, which is crucial to designing new material systems and push a new generation of topological technologies.
Bubble-like domains, typically a precursor to the electrical skyrmions, arise in ultrathin complex oxide ferroelectric-dielectric-ferroelectric heterostructures epitaxially clamped with flat substrates. Here, it is reported that these specially ordered electric dipoles can also be retained in a freestanding state despite the presence of inhomogeneously distributed structural ripples. By probing local piezo and capacitive responses and using atomistic simulations, this study analyzes these ripples, sheds light on how the bubbles are stabilized in the modified electromechanical energy landscape, and discusses the difference in morphology between bubbles in freestanding and as-grown states. Furthermore, these results are anticipated to be the starting point of a new paradigm for the exploration of electric skyrmions with arbitrary boundaries and physically flexible topological orders in ferroelectric curvilinear space.
Abstract The research on topological phenomena in ferroelectric materials has revolutionized the way people understand polar order. Intriguing examples are polar skyrmions, vortex/anti‐vortex structures, and ferroelectric incommensurabilties, which promote emergent physical properties ranging from electric‐field‐controllable chirality to negative capacitance effects. Here, the impact of topologically protected vortices on the domain formation in improper ferroelectric ErMnO 3 polycrystals is studied, demonstrating inverted domain scaling behavior compared to classical ferroelectrics. It is observed that as the grain size increases, smaller domains are formed. Phase field simulations reveal that elastic strain fields drive the annihilation of vortex/anti‐vortex pairs within the grains and individual vortices at the grain boundaries. The inversion of the domain scaling behavior has far‐reaching implications, providing fundamentally new opportunities for topology‐based domain engineering and the tuning of the electromechanical and dielectric performance of ferroelectrics in general.