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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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At least 1,081 records · Page 60
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

The enhancing performance of (Ba{sub 0.85}Ca{sub 0.15}Ti{sub 0.90}Zr{sub 0.10})O{sub 3} ceramics by tuning anatase–rutile phase structure

Graphical abstract: Titanium dioxide (TiO{sub 2}) with different phase structure had interesting influence on the crystal structure, microstructure, the sintering temperature and electrical properties. - Highlights: • BCZT ceramics were prepared using either anatase or rutile structures as Ti source. • Orthorhombic and tetragonal mixture structure was exhibited by adjusting Ti source. • The optimal properties were observed in BCZT ceramics with rutile titanium dioxide. - Abstract: To research effect of raw materials TiO{sub 2} with the phase structures on the crystal structure, microstructure and electrical properties of lead-free (Ba{sub 0.85}Ca{sub 0.15})(Ti{sub 0.90}Zr{sub 0.10})O{sub 3} (BCZT) ceramics, BCZT ceramics using either anatase or rutile as Ti source were synthesized by solid-state reaction. Titanium dioxide (TiO{sub 2}) with anatase/rutile phase structures had interesting influence on the crystal structure, microstructure and the sintering temperature by the X-ray diffraction and SEM, which also played an important role in improved electrical properties. The BCZT ceramics with rutile titanium dioxide demonstrated optimal piezoelectric and dielectric properties: d{sub 33} = 590 pC/N, k{sub p} = 0.46, ε{sub r} = 2810, tanδ = 0.014 and T{sub c} = 91 °C, which was obviously superior to BCZT ceramics with anatase titanium dioxide.

36 MATERIALS SCIENCE↗
DOE OSTI2013

Atypical water lattices and their possible relevance to the amorphous ices: A density functional study

Of the fifteen known crystalline forms of ice, eleven consist of a single topologically connected hydrogen bond network with four H-bonds at every O. The other four, Ices VI–VIII and XV, consist of two topologically connected networks, each with four H-bonds at every O. The networks interpenetrate but do not share H-bonds. This article presents two new periodic water lattice families whose topological connectivity is “atypical”: they consist of many two-dimensional layers that share no H-bonds. Layers are held together only by dispersion forces. Within each layer there are still four H-bonds at each O. Called “Hexagonal Bilayer Water” (HBW) and “Pleated Sheet Water” (PSW), they have computed densities of about 1.1 g/mL and 1.3 g/mL respectively, and nearest neighbor O-coordination is 4.5 to 5.5 and 6 to 8 respectively. Using density functional theory (BLYP-D/TZVP), various proton ordered forms of HBW and PSW are optimized and categorized. There are simple pathways connecting Ice-Ih to HBW and HBW to PSW. Their computed properties suggest similarities to the high density and very high density amorphous ices (HDA and VHDA) respectively. It is unknown whether HDA, VHDA, and Low Density Amorphous Ice (LDA) are fully disordered glasses down to the molecular level, or whether there is some short-range local order. Based on estimated radial distribution functions (RDFs), one proton ordered form of HBW matches HDA best. The idea is explored that HDA could contain islands with this underlying structure, and likewise, that VHDA could contain regions of PSW. A “microlattice model version 1” (MLM1) is presented as a device to compare key experimental data on the amorphous ices with these atypical structures and with a microlattice form of Ice-XI for LDA. Resemblances are found with the amorphs’ RDFs, densities, Raman spectra, and transition behaviors. There is not enough information in the static models to assign either a microlattice structure or a partial microlattice structure to any amorphous ice phase.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

The Higgs Factory muon collider superconducting magnets and their protection against beam decay radiation

We report a low-energy medium-luminosity Muon Collider (MC) is being studied as a possible Higgs Factory (HF). Electrons from muon decays will deposit more than 300 kW in superconducting (SC) magnets of the HF collider ring. This imposes significant challenges to SC magnets used in the HF storage ring (SR) and interaction regions (IR). Conceptual designs of SC dipole and quadrupole magnets are described which provide high operating gradient and field in a large aperture to accommodate the large size of muon beams (due to low β*), as well as a cooling system to intercept the large heat deposition from the showers induced by decay electrons. The distribution of heat deposition in the main elements of HF SR lattice requires large-aperture magnets to accommodate thick high-Z absorbers to protect the SC coils. Based on the developed MARS15 model and intensive simulations, a sophisticated protection system from radiation was designed for the collider SR and IR to bring the peak power density in the SC coils well below the quench limit and reduce the dynamic heat deposition in the cold mass of SC magnets by a factor of 100. The radiation protection system consists of tight tungsten masks in the magnet interconnect regions and elliptical tungsten liners in the magnet aperture optimized for each magnet. Lastly, these elements reduce also the background particle fluxes in the collider detector.

43 PARTICLE ACCELERATORS↗
DOE OSTI2024

Crystal structure of valbenazine, C 24 H 38 N 2 O 4

The crystal structure of valbenazine has been solved and refined using synchrotron X-ray powder diffraction data and optimized using density functional theory techniques. Valbenazine crystallizes in space groupP2 1 2 1 2 1 (#19) witha= 5.260267(17),b= 17.77028(7),c= 26.16427(9) Å,V= 2445.742(11) Å 3 , andZ= 4 at 295 K. The crystal structure consists of discrete molecules and the mean plane of the molecules is approximately (8,−2,15). There are no obvious strong intermolecular interactions. There is only one weak classical hydrogen bond in the structure, from the amino group to the ether oxygen atom. Two intramolecular and one intermolecular C–H⋯O hydrogen bonds also contribute to the lattice energy. The powder pattern has been submitted to ICDD for inclusion in the Powder Diffraction File™ (PDF®)

Materials Science↗
DOE OSTI2019

High Thermoelectric Power Factor and Efficiency from a Highly Dispersive Band in Ba 2 BiAu

With first-principles calculations based on density-functional theory, we predict the potential for the unprecedentedly high thermoelectric figure of merit zT = 5 at 800 K in an n-type Ba 2 BiAu full-Heusler compound. Such a high efficiency arises from an intrinsically ultralow lattice thermal conductivity coupled with a very high power factor reaching 7 mW m –1 K –2 at 500 K. The high n-type power factor originates from a light, sixfold degenerate conduction-band pocket along the Γ-X direction. Weak acoustic phonon scattering and sixfold multiplicity combine to yield both high mobility and a high Seebeck coefficient. In contrast, the flat-and-dispersive (or low-dimensional) valence band of Ba 2 BiAu fails to generate such high power factors due to strong acoustic phonon scattering. We note the Lorenz numbers at optimal doping are smaller than theWiedemann-Franz value, an integral feature for zT enhancement as electrons are the majority heat carriers.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Quasiepitaxial Growth of Organic Crystalline Thin-Films

The presence of excitons at room temperature in organic semiconductors distinguish them from traditional semiconductors, providing exceptional opportunities for manipulating energy in a range of structures from LEDs, polariton lasers, transparent photovoltaics, and optical switches. However, control over crystalline order, orientation, and defect formation are crucial to the fabrication and optimization of these excitonic electronics. In this work we have demonstrated new routes and new understanding in the growth of ordered organic thin film crystals and multilayer crystals. These crystals are composed of incommensurate organic semiconductors with sustained azimuthal registry and controlled crystalline orientation grown from the bottom up. By probing a range of molecular pairings with in-situ and real-time diffraction, we have demonstrated that one of the driving forces behind this growth is the requirement of surface energy matching of the lowest energy crystalline planes, which is distinct from the requirements of lattice matching for inorganic epitaxy. We have also demonstrated a new route to non-equilibrium quasiepitaxial growth of crystalline organic multilayers through selective edge nucleation dynamics that could provide new control over molecular orientation in organic quantum wells. This work provides a more universal understanding of the key requirements for growth regimes that have been historically inaccessible and will enable enhanced excitonic devices

36 MATERIALS SCIENCE↗
NASA NTRS2010

Crystal Lattice Controlled SiGe Thermoelectric Materials with High Figure of Merit

Direct energy conversion between thermal and electrical energy, based on thermoelectric (TE) effect, has the potential to recover waste heat and convert it to provide clean electric power. The energy conversion efficiency is related to the thermoelectric figure of merit ZT expressed as ZT=S(exp 2)(sigma)T/Kappa, T is temperature, S is the Seebeck coefficient, sigma is conductance and Kappa is thermal conductivity. For a lower thermal conductivity Kappa and high power factor (S(exp 2)(sigma)), our current strategy is the development of rhombohedrally strained single crystalline SiGe materials that are highly [111]-oriented twinned. The development of a SiGe "twin lattice structure (TLS)" plays a key role in phonon scattering. The TLS increases the electrical conductivity and decreases thermal conductivity due to phonon scattering at stacking faults generated from the 60 X rotated primary twin structure. To develop high performance materials, the substrate temperature, chamber working pressure, and DC sputtering power are controlled for the aligned growth production of SiGe layer and TLS on a c-plane sapphire. Additionally, a new elevated temperature thermoelectric characterization system, that measures the thermal diffusivity and Seebeck effect nondestructively, was developed. The material properties were characterized at various temperatures and optimized process conditions were experimentally determined. The present paper encompasses the technical discussions toward the development of thermoelectric materials and the measurement techniques.

Kim, Hyun-Jung↗
NASA NTRS1982

Dual wing, swept forward swept rearward wing, and single wing design optimization for high performance business airplanes

An investigation was performed to compare closely coupled dual wing and swept forward swept rearward wing aircraft to corresponding single wing 'baseline' designs to judge the advantages offered by aircraft designed with multiple wing systems. The optimum multiple wing geometry used on the multiple wing designs was determined in an analytic study which investigated the two- and three-dimensional aerodynamic behavior of a wide range of multiple wing configurations in order to find the wing geometry that created the minimum cruise drag. This analysis used a multi-element inviscid vortex panel program coupled to a momentum integral boundary layer analysis program to account for the aerodynamic coupling between the wings and to provide the two-dimensional aerodynamic data, which was then used as input for a three-dimensional vortex lattice program, which calculated the three-dimensional aerodynamic data. The low drag of the multiple wing configurations is due to a combination of two dimensional drag reductions, tailoring the three dimensional drag for the swept forward swept rearward design, and the structural advantages of the two wings that because of the structural connections permitted higher aspect ratios.

Rhodes, M. D.↗
DOE OSTI2019

Impact Behavior of Polyetheretherketone/Nickel Foam Co-continuous Composites

In this study, we prepared eight types of polyetheretherketone/nickel (PEEK/Ni) foam co-continuous phase composites (named “PEEK-Nis”) in which virgin PEEK was infiltrated into homologous hollow Ni structures by using hot pressing. Their Charpy impact behavior was investigated in accordance with ISO: 179-1, and the effect of the structure of the foam Ni on the impact properties of the PEEK-Nis was also studied. Compared with unfilled PEEK, the Ni prisms can effectively disperse, transfer, and absorb the energy of the pendulum, further improve the impact toughness of the PEEK-Nis and eventually lead to different fracture modes. The impact toughness of PEEK-Nis was mainly affected by Ni volume fraction, coating thickness, and pores per inch (PPI) value, which are mutually restricted. When the Ni content was less than 8.5%, the impact toughness of PEEK-Nis increased with an increase in PPI value. When the Ni content was between 8.5 and 18%, the impact toughness of PEEK-Nis increased with the coating thickness. When the Ni content exceeded 18%, the impact toughness decreased dramatically possibly because of the mechanical mismatch of the two-phase materials in PEEK-Nis. For further optimization, PEEK-NiB-2 was fabricated and had the most reasonable structure of the reinforcing phase. Among all PEEK-Nis, PEEK-NiB-2 exhibited the best impact toughness, with a value over two times that of unfilled PEEK.

36 MATERIALS SCIENCE↗
DOE OSTI2012

Improved photoluminescence properties of a new green SrB{sub 2}O{sub 4}:Tb{sup 3+} phosphor by charge compensation

Highlights: ► New green-emitting SrB{sub 2}O{sub 4}:Tb{sup 3+} phosphor was synthesized by solid-state reaction. ► Li{sup +}, Na{sup +}, and K{sup +} can all increase luminescent intensity of SrB{sub 2}O{sub 4}:Tb{sup 3+}. ► Na{sup +} is the optimal charge compensator among Li{sup +}, Na{sup +} and K{sup +}. ► SrB{sub 2}O{sub 4}:Tb{sup 3+} is a promising green phosphor for fabricating WLED. -- Abstract: A new green-emitting SrB{sub 2}O{sub 4}:Tb{sup 3+} phosphor was synthesized by solid-state reaction. X-ray powder diffraction (XRD) analysis confirmed all the samples with orthorhombic formation of SrB{sub 2}O{sub 4}. The excitation spectra indicate the phosphor can be effectively excited by near ultraviolet (NUV) light, making it attractive as conversion phosphor for LED applications. The phosphor exhibits a bright green emission with the highest photoluminescence (PL) intensity at 544 nm excited by 378 nm light. The critical quenching concentration of Tb{sup 3+} in SrB{sub 2}O{sub 4}:Tb{sup 3+} is about 10 mol%. The effects of charge compensators (Li{sup +}, Na{sup +}, and K{sup +}) on photoluminescence of SrB{sub 2}O{sub 4}:Tb{sup 3+} were also studied. The results show that the emission intensity can be improved by all the three charge compensators and Na{sup +} is the optimal one for SrB{sub 2}O{sub 4}:Tb{sup 3+}. All properties show that the phosphor is a promising green phosphor pumped by NUV InGaN chip for fabricating white light-emitting diodes (WLEDs).

36 MATERIALS SCIENCE↗
DOE OSTI2025

Magnetic devil's staircaselike behavior in quasiperiodic qubit lattices

The devil's staircase (DS) phenomenon is a fractal response of magnetization to external fields, traditionally observed in periodic ferromagnetic systems, where the commensurability between spin arrangements, lattice parameters, and external magnetic fields governs abrupt changes in magnetization. Its occurrence in aperiodic, fractal-type systems has remained largely unexplored, despite their natural compatibility with such phenomena. Using a quantum annealing device, we uncover a wealth of abrupt magnetic transitions between spin manifolds driven by increasing external magnetic fields within a simple yet effective Ising-model framework. In contrast to periodic systems, where DS arises from long-range competing interactions, our findings reveal that short-range, purely antiferromagnetic couplings in aperiodic geometries produce equally rich ground-state magnetization patterns. Here, we demonstrate that while magnetic textures are determined by the lattice size, their formation remains remarkably robust and independent of scale, with commensurability emerging locally. Our results challenge the prevailing view that DS behavior is limited to periodic systems and establish quasiperiodic geometries as a natural host for this phenomenon.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

3D Printing of Highly Porous Polypropylene Separators for Lithium‐Ion Batteries Using Fused Deposition Modeling and Thermally Induced Phase Separation

Appearing as one of the key-components of lithium-ion batteries (LIBs), this work specifically focuses on the additive manufacturing (AM) of custom-shape separators, facilitated by the filament material extrusion process, also called fused deposition modeling (FDM). The development and optimization of composite thermoplastic filament feedstocks combining polypropylene and paraffin wax, followed by the 3D printing of the separator membranes is shown. A post-processing step, based on thermal induced phase separation (TIPS), is introduced to promote porosity formation through removal of the paraffin wax sacrificial phase within the 3D printed items. Separators with different polypropylene/paraffin wax ratios are developed and the impact on printability, mechanical strength, porosity, and electrochemical performances, is thoroughly discussed. X-ray micro-computed tomography is employed to assess the geometric fidelity and to detect printing defects in a complex 3D lattice structure. The performance of the 3D printed porous separators is also compared to a commercial separator. This pioneering research establishes a foundation for the creation of porous separators that can adapt to and conform into 3D printed battery architectures with novel form factors, and also creates opportunities for the use of FDM and TIPS for a wide range of applications that employ porous structures beyond the energy storage field.

3D printing↗
DOE OSTI2021

Unusual Role of Point Defects in Perovskite Nickelate Electrocatalysts

Low-cost transition-metal oxide is regarded as a promising electrocatalyst family for an oxygen evolution reaction (OER). The classic design principle for an oxide electrocatalyst believes that point defect engineering, such as oxygen vacancies (VO .. ) or heteroatom doping, offers the opportunities to manipulate the electronic structure of material toward optimal OER activity. Oppositely, in this work, we discover a counterintuitive phenomenon that both VO .. and an aliovalent dopant (i.e., proton (H + )) in perovskite nickelate (i.e., NdNiO 3 (NNO)) have a considerably detrimental effect on intrinsic OER performance. Detailed characterizations unveil that the introduction of these point defects leads to a decrease in the oxidative state of Ni and weakens Ni-O orbital hybridization, which triggers the local electron-electron correlation and a more insulating state. Evidenced by first-principles calculation using the density functional theory (DFT) method, the OER on nickelate electrocatalysts follows the lattice oxygen mechanism (LOM). The incorporation of point defect increases the energy barrier of transformation from OO*(V O ) to OH*(V O ) intermediates, which is regarded as the rate-determining step (RDS). Furthermore, this work offers a new and significant perspective of the role that lattice defects play in the OER process.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2015

Computational Modeling and Experimental Characterization of Martensitic Transformations in Nicoal for Self-Sensing Materials

Fundamental changes to aero-vehicle management require the utilization of automated health monitoring of vehicle structural components. A novel method is the use of self-sensing materials, which contain embedded sensory particles (SP). SPs are micron-sized pieces of shape-memory alloy that undergo transformation when the local strain reaches a prescribed threshold. The transformation is a result of a spontaneous rearrangement of the atoms in the crystal lattice under intensified stress near damaged locations, generating acoustic waves of a specific spectrum that can be detected by a suitably placed sensor. The sensitivity of the method depends on the strength of the emitted signal and its propagation through the material. To study the transition behavior of the sensory particle inside a metal matrix under load, a simulation approach based on a coupled atomistic-continuum model is used. The simulation results indicate a strong dependence of the particle's pseudoelastic response on its crystallographic orientation with respect to the loading direction and suggest possible ways of optimizing particle sensitivity. The technology of embedded sensory particles will serve as the key element in an autonomous structural health monitoring system that will constantly monitor for damage initiation in service, which will enable quick detection of unforeseen damage initiation in real-time and during onground inspections.

Wallace, T. A.↗
DOE OSTI2026

Origin of Electrochemical Activation Leading to Enhanced Cycling Stability of Li‐ and Mn‐Rich Cathodes

Electrochemical activation is a critical step for optimal functioning of Li- and Mn-rich (LMR) cathodes, yet the underlying mechanism for such activation remains elusive. Here, by using scanning/transmission electron microscopy (S/TEM) combined with the associated energy-dispersive x-ray spectroscopy (EDS) and electron energy-loss spectroscopy (EELS), we decipher the origin of the activation enhanced electrochemical properties. We reveal that activation induces the formation of a spinel-like phase within the C2/m domains of the LMR cathode, where the transition-metal ions partially occupy both the tetrahedral (8a) and octahedral (16c) sites of the $Fd\bar{3}m$ spinel lattice, distinguishing the spinel-like phase from the conventional high-voltage spinel. Systematic varying the cycling voltage reveals a critical activation voltage above which this spinel-like phase forms, while lower voltages preserve the layered bulk structure. As the spinel-like phase is a stable structure for electrochemical cycling, the present findings provide direct mechanistic insight into the voltage-dependent activation process and explain how the C2/m to spinel-like transformation upon activation contributes to the electrochemical performance of LMR cathodes, providing guidance for the rational design of Li-rich cathodes with enhanced cycling durability.

Li-rich and Mn-rich cathode↗
NASA NTRS1984

Carbides in iron-rich Fe-Mn-Cr-Mo-Al-Si-C systems

The optimization of high carbon iron-base superalloy properties with duplex microstructure gamma + M7C3 carbide requires analysis in the context of a seven-component system. Data are first provided here for the Fe-Mn-Cr-Mo-C quinary system, at 30 at. pct carbon. A characterization of competing carbides, according to a pseudoternary phase diagram at 35 wt pct iron, is made from isothermal sections. It is noted that while M7C3 and M3C carbides' occurrences are respectively favored at the Cr and Mn corners, the M2C carbide and molybdenum cementite are predominant with increasing amounts of Mo. Lattice parameters are reported for the various carbides.

Lemkey, F. D.↗
DOE OSTI2020

Atomic cooperation in enhancing magnetism: (Fe, Cu)-doped CeCo 5

Developing permanent magnet alloys with decreased critical elements (e.g., Nd, Dy, and Co) requires identifying compositions and structures with uniaxial magneto-crystalline anisotropy energy (MAE), large magnetization, and a high ferromagnetic transition temperature (Curie temperature - T C ). One approach to minimizing the critical elements in potential permanent magnet alloys is to use overly produced Ce, which is less critical. Furthermore, reducing Co content in RCo 5 (R = Rare Earth) alloys is necessary since Co is also a critical element. An obvious choice for decreasing Co content is a substitution with non-critical Fe. However, the Fe is not stable in the lattice due to the reduced number of d -electrons. Concomitant substitution of Cu stabilizes Fe substitution. Employing first-principles electronic structure theory, we identify the weakly localized nature of cobalt in CeCo 5 , which causes high uniaxial magnetic anisotropy of ~10 MJ/m 3 . In contrast, substituted Cu delocalizes the Co’s 3 d -states, resulting in lower anisotropy. Calculations show that 10% Cu can stabilize 20% Fe subsituted for Co, which significantly enhances magnetic moment in the Ce (Co, Fe, Cu) 5 . We report this prediction is in good agreement with a single-crystal experiment in which the optimal composition was identified to be 15% of Fe and 12% Cu. The competitive non-equivalent Co sites preferred by Cu and Fe, a unique electronic structure including exchange and crystal field splitting, and rigid band shift variation are borne by 3 d states of Co, Fe, and Cu around the Fermi level, all play an essential role in tuning the magnetic properties.

36 MATERIALS SCIENCE↗