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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 1,639 records · Page 91
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

A strong fracture-resistant high-entropy alloy with nano-bridged honeycomb microstructure intrinsically toughened by 3D-printing

Strengthening materials via conventional “top-down” processes generally involves restricting dislocation movement by precipitation or grain refinement, which invariably restricts the movement of dislocations away from, or towards, a crack tip, thereby severely compromising their fracture resistance. In the present study, a high-entropy alloy Al0.5CrCoFeNi is produced by the laser powder-bed fusion process, a “bottom-up” additive manufacturing process similar to how nature builds structures, with the microstructure resembling a nano-bridged honeycomb structure consisting of a face-centered cubic (fcc) matrix and an interwoven hexagonal net of an ordered body-centered cubic B2 phase. While the B2 phase, combined with high-dislocation density and solid-solution strengthening, provides strength to the material, the nano-bridges of dislocations connecting the fcc cells, i.e., the channels between the B2 phase on the cell boundaries, provide highways for dislocation movement away from the crack tip. Consequently, the nature-inspired microstructure imparts the material with an excellent combination of strength and toughness.

36 MATERIALS SCIENCE↗
NASA NTRS1988

Transient two-dimensional heat transfer through a composite body with application to deicing of aircraft components

Nine different numerical methods are examined for their ability to model the process of the melting and removal of ice from an airfoil using electrothermal heaters. A technique is presented for modeling the phase change which assumes a phase for each node. The technique allows solvers such as Alternating Direction Implicit, Alternating Direction Explicit, and Strongly Implicit Procedure to find a solution which can then be iterated to find the correct phase of each node. Comparisons made for a standard deicer pad comprised of five layers showed the ADI method to be superior to the other methods considered.

Wright, W. B.↗
DOE OSTI2021

Phase segregation mechanisms of small molecule-polymer blends unraveled by varying polymer chain architecture

As phase separation between the small-molecule semiconductor and the polymer binder is the key enabler of blend-based organic field-effect transistors (OFETs) fabricated by low-cost solution processing, it is crucial to understand the underlying phase separation mechanisms that determine the phase morphology, which significantly impacts device performance. Beyond the parameter space investigated in previous work, here we investigate the formation of blends by varying the branch architecture of the polymer binder and by shortening the solvent dry time using ultrasonic spray casting. The phase morphologies of the resulting blend films have been thoroughly characterized with a variety of techniques in three dimensions over multiple length scales, including AFM, energy-filtered transmission electron microscope, and neutron reflectivity, and have been correlated with electrical transport performance. From the results, we have inferred that the phase morphology is kinetically determined, limited by the inherent slow movement of polymer macromolecules. The kinetic picture, supported by molecular dynamics modeling, not only consistently explains our observations but also resolves inconsistencies in previous works. The achieved mechanistic understanding will guide further optimization of blend-based organic electronics, such as OFETs and organic photovoltaics.

36 MATERIALS SCIENCE↗
NASA NTRS1991

Structure and properties during aging of an Al-Cu-Li-Ag-Mg alloy, Weldalite (tm) 049

An Al-Cu-Li-Ag-Mg alloy, Weldalite (trademark) 049, was recently introduced as an ultra-high strength alloy (7000 MPa yield strength in artificially aged tempers) with good weldability. In addition, the alloy exhibits an extraordinary natural aging response (440 MPa yield strength (YS) in the unstretch condition) and a high ductility reversion condition which may be useful as a cold-forming temper. In contrast to other Al-Li alloys, these properties can essentially be obtained with or without a stretch or other coldworking operation prior to aging. Preliminary studies have revealed that the T4 temper (no stretch, natural age) is strengthened by a combination of GP zones and delta prime (Al3Li). The T6 temper (no stretch, aged at 180 C to peak strength) was reported to be strengthened primarily by T(sub 1) phase (Al2CuLi) with a minor presence of a theta prime like (Al2Cu) phase. On the other hand, a similar but lower solute containing alloy was reported to contain omega, (stoichiometry unknown), theta prime, and S prime in the peak strength condition. The purpose of this study is to further elucidate the strengthening phases in Weldalite (trademark) 049 in the unstretched tempers, and to follow the development of the microstructure from the T4 temper through reversion (180 C for 5 to 45 minutes) to the T6 temper.

Gayle, Frank W.↗
DOE OSTI2017

Pressure-induced polymerization of acetylene: Structure-directed stereoselectivity and a possible route to graphane

Geometric isomerism in polyacetylene is a basic concept in chemistry textbooks. Polymerization to cis-isomer is kinetically preferred at low temperature, not only in the classic catalytic reaction in solution but also, unexpectedly, in the crystalline phase when it is driven by external pressure without a catalyst. Until now, no perfect reaction route has been proposed for this pressure-induced polymerization. Using in situ neutron diffraction and meta-dynamic simulation, we discovered that under high pressure, acetylene molecules react along a specific crystallographic direction that is perpendicular to those previously proposed. Moreover, following this route produces a pure cis-isomer and more surprisingly, predicts that graphane is the final product. Experimentally, polycyclic polymers with a layered structure were identified in the recovered product by solid-state nuclear magnetic resonance and neutron pair distribution functions, which indicates the possibility of synthesizing graphane under high pressure.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Quantitative assessment of carbon allocation anomalies in low temperature bainite

Low temperature bainite is a mixture of ferrite and austenite with a high dislocation density and nanoscale precipitates produced by isothermal transformation of the austenite in high-carbon high-silicon steels. The mass balance for carbon is systematically unsuitable when considering only ferrite and austenite forming the structure, but no attempt has been made to evaluate the amount of carbon located at linear defects and precipitates. Additionally, bainitic ferrite has been recently shown to have a tetragonal crystal structure, allowing greater amounts of carbon in solid solution than those expected by the paraequilibrium phase boundaries. In order to quantify the contribution of all the carbon sinks, we have followed the evolution of carbon in ferrite and austenite, along with the precipitation of cementite and η–carbide, during the isothermal bainitic transformation at 220 and 250 °C by means of in-situ synchrotron high energy X-ray diffraction and complementary transmission electron microscopy (TEM) and atom probe tomography (APT) analyses. Furthermore, this is the first time that the mass balance for carbon is successfully achieved by considering all the transformation products together with an estimation of the carbon segregated to linear defects.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Preparation of novel BiVO4 nanofibers and their excellent adsorptive properties

Highlights: • Monoclinic BiVO{sub 4} nanofibers were obtained by two-step synthesis method. • BiVO{sub 4} nanofibers possessed highly effective adsorptive properties. • BiVO{sub 4} nanofibers showed higher specific surface area. • EG and NaOH promoted the formation of BiVO{sub 4} nanofibers. - Abstract: The novel BiVO{sub 4} nanofibers were firstly obtained by two-step synthesis method. Characterized by X-ray diffractometer (XRD) and scanning electron microscopy (SEM), the samples were shown to be nanofibers with monoclinic phase. The ethylene glycol (EG) and NaOH solution played an important role on their formation. Taking rhodamine B (RhB) as the removal object, the nanofibers exhibited the enhanced adsorptive activity compared with other samples. It may be due to the increase of the specific surface area, the acidic surface property of the BiVO{sub 4} nanofibers and the nature of the RhB dye. The formation mechanism of the special morphology was investigated and proposed. It is expected to provide some guidance for designing and preparing other materials for removal of organic pollutants.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2026

Synergistic Doping and Stabilization of Magnetically Tunable LnTi3(Sb,Sn)4 (Ln: Ce–Gd) Kagome Metals

Here, we present our synthesis and characterization of the LnTi3(Sb,Sn)4 (Ln: Ce, Pr, Nd, Sm, Gd) family of cleavable kagome metals. While these materials are isostructural to the LnTi3Bi4 family, they only form as (Sb,Sn) solid-solutions with no corresponding LnTi3Sb4 or LnTi3Sn4 phases. We use a combination of first-principles density functional theory (DFT) and crystal orbital Hamilton population (COHP) calculations to show that (Sb,Sn) alloying has a stabilizing effect on the structure by adjusting the Fermi level, filling bonding states, depopulating antibonding states, and adjusting the density of states (DOS) toward local minima, an effect we call “synergistic doping.” Through a detailed characterization of the SmTi3(Sb,Sn)4 series, we further demonstrate that the tunable Fermi level has a profound effect on the physical properties. We observe multiple magnetic phases that stem from a competition between antiferromagnetic (AFM) and ferromagnetic-like (FM) ground states. Furthermore, the (Sb,Sn) ratio allows us to tune from direct AFM-FM competition toward a complex admixture with properties reminiscent of the recently discovered TbTi3Bi4. Ultimately, our work demonstrates how the concept of synergistic doping provides a means to stabilize new structures while developing systems with intrinsically tunable chemical, magnetic, and electronic properties.

Ortiz, Brenden [ORNL] (ORCID:0000000213337003)↗
DOE OSTI2017

Lithium titanate hydrates with superfast and stable cycling in lithium ion batteries

Lithium titanate and titanium dioxide are two best-known high-performance electrodes that can cycle around 10,000 times in aprotic lithium ion electrolytes. Here we show there exists more lithium titanate hydrates with superfast and stable cycling. That is, water promotes structural diversity and nanostructuring of compounds, but does not necessarily degrade electrochemical cycling stability or performance in aprotic electrolytes. As a lithium ion battery anode, our multi-phase lithium titanate hydrates show a specific capacity of about 130 mA h g –1 at ~35 C (fully charged within ~100 s) and sustain more than 10,000 cycles with capacity fade of only 0.001% per cycle. In situ synchrotron diffraction reveals no 2-phase transformations, but a single solid-solution behavior during battery cycling. Here, so instead of just a nanostructured intermediate to be calcined, lithium titanate hydrates can be the desirable final destination.

25 ENERGY STORAGE↗
DOE OSTI2020

Genome-scale metabolic rewiring improves titers rates and yields of the non-native product indigoidine at scale

Abstract High titer, rate, yield (TRY), and scalability are challenging metrics to achieve due to trade-offs between carbon use for growth and production. To achieve these metrics, we take the minimal cut set (MCS) approach that predicts metabolic reactions for elimination to couple metabolite production strongly with growth. We compute MCS solution-sets for a non-native product indigoidine, a sustainable pigment, in Pseudomonas putida KT2440, an emerging industrial microbe. From the 63 solution-sets, our omics guided process identifies one experimentally feasible solution requiring 14 simultaneous reaction interventions. We implement a total of 14 genes knockdowns using multiplex-CRISPRi. MCS-based solution shifts production from stationary to exponential phase. We achieve 25.6 g/L, 0.22 g/l/h, and ~50% maximum theoretical yield (0.33 g indigoidine/g glucose). These phenotypes are maintained from batch to fed-batch mode, and across scales (100-ml shake flasks, 250-ml ambr®, and 2-L bioreactors).

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2019

Can Mineral Growth by Oriented Attachment Lead to Incorporation of Uranium(VI) into the Structure of Goethite?

Oriented aggregation (OA), whereby crystals grow by successive attachment of precursor nanoparticles that are crystallographically co-aligned with the growing crystal, is a fundamental process by which many low solubility phases and minerals reach maturity in aqueous solution. Here, we investigated whether U(VI) can be incorporated into the structure of goethite that grows by OA. Wet chemical analysis and acid treatments showed that the additions of U(VI) early in the OA process hindered crystallization and increased the recalcitrant fraction of sorbed U(VI) relative to later addition of U(VI). Over time, however, the recalcitrant fraction of U(VI) decreased and converged to similar values for both early and late additions of U(VI). Electron microscopy indicated a portion of the acid resistant sorbed U(VI) was likely associated with grain boundaries between aggregating particles, not nanopores; and that these features were annealed out with increasing reaction time. Further, time elapsed imaging of U atom diffusion, that was stimulated by the electron beam, indicated that most sorbed U(VI) was not incorporated into the structure of goethite. This was confirmed and more rigorously quantified by ab initio molecular dynamics informed extended X-ray absorption fine structure spectra which indicated that only up to 5% of the recalcitrant U(VI) might be incorporated with an upper solubility limit of only U/Fe ~ 0.02 atom % in goethite where U(VI) was added early in the process. We conclude that most of the recalcitrant U(VI) is simply strongly adsorbed to the surface and that it is the uranyl oxygens that both inhibit crystallization of goethite as well as incorporation of U into the structure of goethite.

Soltis, Jennifer A.↗
DOE OSTI2020

Nanoscale observations of Fe(ii)-induced ferrihydrite transformation

Because of its sorption properties, transformation of the nanomineral ferrihydrite (Fh) into more stable lepidocrocite (Lp) or goethite (Gt) has important impacts on the fate of metals, nutrients, and contaminants in soils/sediments. Although it is well known that the transformation rate is greatly accelerated under suboxic conditions by aqueous Fe(II), the enabling mass transfer process remains an ongoing debate among various mechanisms including dissolution/reprecipitation, solid-state recrystallization, and particle-mediated growth. In this paper, using electron microscopy, we examine the mineralogical evolution of 2-line Fh to Lp/Gt catalyzed by Fe(II) under strict anoxic conditions, including evaluation of Cl–SO 4 –HCO 3 anion effects. Emergence of Lp/Gt crystallites at the nanoscale was observed at ~20 min of reaction, earlier than previously reported. Lp is the first phase to nucleate in Cl-rich solutions without HCO 3 – ; whereas Lp and Gt concomitantly nucleate in SO 4 2– -rich solutions, and also when co-solute HCO 3 – is added. Lp crystallites nucleate as quasi-2D nanosheets one-unit-cell thick that contour the Fh surface; in contrast, rod-shaped (in Cl/SO 4 ) or acicular needle-shaped (in HCO 3 ) Gt crystals nucleate and grow radially outward from the Fh aggregates. Stages of transformation monitored by in situ μ-XRD coupled with aqueous Fe(II) uptake/release measurements are correlated with a short initial sorption stage followed by the onset of Lp/Gt growth that then progresses to Lp loss in favor of Gt. Microscopy data overwhelmingly support dissolution/reprecipitation as the underlying mechanism, including direct evidence for classical ion-by-ion Lp/Gt growth and Lp dissolution. The collective findings imply that the iron mass transfer through solution to distal Lp/Gt growth fronts is a critical enabling process facilitating rapid transformation.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Carbon-negative hydrogen: aqueous phase reforming (APR) of glycerol over NiPt bimetallic catalyst coupled with CO 2 sequestration

Herein we report the production of high-pressure (19.3 bar), carbon-negative hydrogen (H 2 ) from glycerol with a purity of 98.2 mol% H 2 , 1.8 mol% light hydrocarbons (mainly methane), and 400 ppm of CO. Aqueous phase reforming (APR) of 10 wt% glycerol solution was studied with a series of NiPt alumina bimetallic catalysts supported on alumina. The Ni 8 Pt 1 -450 catalyst had the highest hydrogen selectivity (95.6%) and the lowest alkanes selectivity (3.7%) of the tested catalysts. The hydrogen selectivity decreased in the order of Ni 8 Pt 1 -450 > Ni 8 Pt 1 -260 > Ni 1 Pt 1 -260 > Pt-260. The CO 2 was sequestered with CaO adsorbent which formed CaCO 3 . We measured the adsorption capacity of the CaO adsorbent at different temperatures. Life cycle analysis showed that the APR of glycerol coupled with CO 2 capture has net negative CO 2 equivalent greenhouse gas emissions. The CO 2 emissions are –9.9 kg CO 2 eq./kg H 2 and –50.1 kg CO 2 eq./kg H 2 when grid electricity and renewable electricity are used, respectively, and the CO 2 is allocated respectively to the mass of products produced. The cost of this H 2 (denoted as “green-emerald”) was estimated to be 2.4 USD per kg H 2 when grid electricity is used and 2.7 USD per kg H 2 when using renewable electricity. The cost of glycerol has the highest contribution of 1.71 USD per kg H 2 . As a result, participation in the carbon credit markets can further decrease the price of the produced H 2 .

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Electronic structure and atomic level complexity in Al 0.5 TiZrPdCuNi high-entropy alloy in glass phase

We present that high entropy alloys (HEAs), or concentrated solid solution alloys, are chemically complex metallic solid solutions in which five or more elements occupy the same crystallographic lattice sites with nearly equal compositions. The high degree of chemical disorder gives rise to considerable local lattice distortions, atomic-level stresses, and complex electronic structure, resulting in interesting properties. We calculated the electronic structure and the atomic-level stresses of Al x Ti y Zr y Pd y Cu y Ni y , x = 0.5, y = 1 (Al 0.5 TiZrPdCuNi) HEA in the glassy phase using the density functional theory (DFT) approach. We also briefly discuss the electronic structure in its crystalline phase. Whereas it has been reported recently that the crystalline phase of this HEA is obtained as a metastable phase during the crystallization of a glassy phase, the crystalline phase was found to be unstable at T = 0 in the DFT calculation. For this reason, we focus mainly on the glassy phase in this work. Lastly, the importance of charge transfer among elements on the atomic-level pressure and the role for atomic-level stresses to characterize the electronic and structural heterogeneity are discussed.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Oxygen evolution from olivine Mn 1– x M x PO 4 ( M =Fe,Ni,Al,Mg) delithiated cathode materials

Olivine LiMnPO 4 is a promising cathode material for Li-ion batteries. One drawback of this material is the propensity of its delithiated phase, MnPO 4 , to evolve oxygen gas above approximately 200 °C. During thermal runaway of cells, this oxygen gas can burn the electrolyte and other cell components and thereby jeopardize safety. Partial substitution of Mn with M = Fe, Ni, Al, or Mg has been used to improve the lithium intercalation kinetics of Li x MnPO 4 ; however, the effect of these substitutions on oxygen evolution is not fully documented. In this paper, we calculate phase diagrams and oxygen evolution diagrams for these Mn 1–x M x PO 4 delithiated cathode materials. To generate the phase diagrams, we use subregular solid-solution models and fit the energetic parameters of these models to density functional theory calculations of special quasirandom structures. The resulting thermodynamic models describe the effect of mixing on the initial temperature of oxygen evolution and on the cumulative amount of oxygen evolution at elevated temperatures. We find that addition of Fe increases the initial temperature and decreases the cumulative amount of oxygen evolution. Mn 0.5 Fe 0.5 PO 4 exhibits an initial temperature 50 °C higher than MnPO 4 and releases 70% less oxygen gas at 300 °C. Al is insoluble in MnPO 4 , so addition of Al has no affect on the initial temperature. However, Al addition does slightly decrease the amount of oxygen evolution due to an inactive AlPO 4 component. Mg and Ni both decrease the initial temperature of oxygen evolution, and therefore may worsen the safety of MnPO 4 .

25 ENERGY STORAGE↗
DOE OSTI2022

Coherent Reaction between Molecular and Atomic Bose-Einstein Condensates: Integrable Model

Here, we solve a model that describes a stimulated conversion between ultracold bosonic atoms and molecules. The reaction is triggered by a linearly time-dependent transition throughout the Feshbach resonance. Our solution predicts a dependence, with a dynamic phase transition, of the reaction efficiency on the transition rate for both atoms-to-molecule pairing and molecular dissociation processes. We find that for the latter process with a linear energy dispersion of atomic modes, the emerging phase can have a thermalized energy distribution of noninteracting bosons with the temperature defined by the rate of the transition. This provides a simple interpretation of the phase transition in terms of the creation of equilibrium Bose-Einstein condensate.

74 ATOMIC AND MOLECULAR PHYSICS↗