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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 289 records · Page 16
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Synthesis and Characterization of a New Ferroelectric with Low Lead Content, a High Curie Temperature, and a High Piezoelectric Response

Abstract A new solid solution (1− x )Bi(Fe 2/8 Ti 3/8 Mg 3/8 )O 3 –( x )PbTiO 3 (BFTM‐PT) is synthesized and the electromechanical properties are measured. This system is defined as a low‐lead material with ferroelectric/piezoelectric behavior and a morphotropic phase boundary (MPB) that leads to enhanced properties. The MPB is located between x = 0.30 and 0.35 and coincides with a structural phase transition and a sharp increase in the piezoelectric response. The system demonstrates ferroelectric hysteresis where x = 0.325 displays the best properties with a maximum polarization of 39 µC cm −2 and a remnant polarization of 26 µC cm −2 . The range of compositions has high Curie temperature ( T c ), ranging from 625–650 °C. Materials with a T c above 400 °C typically have a low d 33 of <50 pC N −1 at room temperature. However, BFTM‐PT has a higher d 33 that most other compositions with a T c in this range, with the highest being 145 pC N −1 for x = 0.375. The d 33 drops off above 100 °C, but doping studies can be done in the future to stabilize the piezoelectric response at higher temperatures. These outstanding properties open the possibility of new transducer applications, in particular ones requiring high temperature and high power.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Temperature-dependent ordering phenomena in single crystals of germanium antimony tellurides

The temperature-dependent behavior of quenched single-crystalline (GeTe){sub n}Sb{sub 2}Te{sub 3} (n~2.8, n~5 and n~11) was investigated by semiquantitative modeling of diffuse X-ray scattering. The structure at room temperature exhibits trigonal twin domains, each comprising a stacking-disordered sequence of distorted rocksalt-type slabs with variable thicknesses. Ge and Sb share the cation position and vacancies are partially ordered in defect layers (van der Waals gaps) between the slabs. The average structure determined with resonant diffraction data corresponds to a rocksalt-type structure whose cation position is split along the stacking direction. Upon heating, cation ordering leads to a metastable superstructure of the rocksalt type at ~400 °C, which transforms to a rocksalt-type high-temperature phase with randomly distributed cations and vacancies at ~500 °C; this structure was also refined using resonant diffraction. Cooling at high or intermediate rates does not yield the long-range ordered phase, but directly leads to the twinned disordered phase. - Graphical abstract: Development of the diffraction patterns of (GeTe){sub ~11}Sb{sub 2}Te{sub 3} upon heating; the insets symbolically sketch the real structure at the corresponding temperatures. - Highlights: • The structure of disordered (GeTe){sub n}Sb{sub 2}Te{sub 3} is described as a function of temperature. • Structural changes are tracked by modeling diffuse X-ray scattering. • Quenched crystals exhibit distorted NaCl-type slabs with different thicknesses. • Vacancy ordering upon heating leads to a metastable superstructure of the NaCl type. • Further heating leads to an undistorted disordered NaCl-type high-temperature phase.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2013

Competition between abstraction and exchange channels in H + HCN reaction: Full-dimensional quantum dynamics

Dynamics of the title reaction is investigated on an ab initio based potential energy surface using a full-dimensional quantum wave packet method within the centrifugal sudden approximation. It is shown that the reaction between H and HCN leads to both the hydrogen exchange and hydrogen abstraction channels. The exchange channel has a lower threshold and larger cross section than the abstraction channel. It also has more oscillations due apparently to quantum resonances. Both channels are affected by long-lived resonances supported by potential wells. Comparison with experimental cross sections indicates underestimation of the abstraction barrier height.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2014

Nanostructured gadolinium-doped ceria microsphere synthesis from ion exchange resin: Multi-scale in-situ studies of solid solution formation

In the current nano-sized material revolution, the main limitations to a large-scale deployment of nanomaterials involve health concerns related to nano-dissemination via air. Developing new chemical routes benefiting from nano-size advantages while avoiding their hazards could overcome these limitations. Addressing this need, a chemical route leading to soft nano-particle agglomerates, i.e., macroscopic precursors presenting the ability to be decomposed into nano-sized materials, was developed and applied to Ce{sub 0.8}Gd{sub 0.2}O{sub 2−δ}. Using cerium/gadolinium-loaded ion exchange resin, the Ce{sub 0.8}Gd{sub 0.2}O{sub 2−δ} solid solution formation as a function of temperature was studied in-situ through X-ray diffraction, X-ray absorption spectroscopy and Raman spectroscopy. Temperatures corresponding to the organic skeleton decomposition and to the mixed oxide crystallization were identified. An optimal heat treatment, leading to nanostructured soft agglomerates, was established. Microsphere processing capabilities were evaluated and particle size distribution measurements were recorded. A very low fracture strength was calculated, and a nanometric particle size distribution (170 nm) was determined. - Graphical abstract: The elaboration of micro-spherical precursors leading to the formation of nano-oxide soft agglomerates was studied and approved through the use of ion exchange resin loaded with cerium and gadolinium. The formation of the solid solution was followed through in-situ measurements such as XAS, XRD, Raman, TGA and DSC. Key temperatures were identified for the formation of the mixed-oxide. Following this study, the microstructure and particle size of oxide microspheres formed highlight the formation of soft nano-arrangments. - Highlights: • Soft microspherical agglomerates able to be decomposed into nano-sized materials. • In situ study of cerium/gadolinium-loaded ion exchange resin conversion in oxide. • In situ multi-scale study through Raman spectroscopy, XAS and HT-XRD. • Monodisperse nanometric particle synthesis suitable for ceramic processing.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Dynamic urban land extensification is projected to lead to imbalances in the global land-carbon equilibrium

Abstract Human-Earth System Models and Integrated Assessment Models used to explore the land-atmosphere implications of future land-use transitions generally lack dynamic representation of urban lands. Here, we conduct an experiment incorporating dynamic urbanization in a multisector model framework. We integrate projected dynamic non-urban lands from a multisector model with projected dynamic urban lands from 2015 to 2100 at 1-km resolution to examine 1 st -order implications to the land system, crop production, and net primary production that can arise from the competition over land resources. By 2100, future urban extensification could displace 0.1 to 1.4 million km 2 of agriculture lands, leading to 22 to 310 Mt of compromised corn, rice, soybean, and wheat production. When considering increased corn production required to meet demands by 2100, urban extensification could cut increases in yields by half. Losses in net primary production from displaced forest, grassland, and croplands ranged from 0.24 to 2.24 Gt C yr −1 , potentially increasing land emissions by 1.19 to 6.59 Gt CO 2 yr −1 . Although these estimates do not consider adaptive responses, 1 st -order experiments can elucidate the individual role of sub-sectors that would otherwise be masked by model complexity.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2018

Annealing-induced microstructural evolution and mechanical anisotropy improvement of the Mg-Gd-Y-Zr alloy processed by hot ring rolling

Highlights: • Growth of SRX grains in GBR is random, while that of TBR is anisotropic. • The new texture component in annealed MR weakens the anisotropy obviously. • T6 treatment leads to an excellent comprehensive mechanical property. - Abstract: Hot ring rolling (HRR) is widely used to fabricate large-size seamless ring-shape components. However, this process produces a severe mechanical anisotropy, which is not acceptable in practical industrial application and should be avoided. This paper reports the annealing-induced microstructural evolution and mechanical anisotropy improvement of HRRed Mg-8.12Gd-1.82Y-0.35Zr alloy ring. Results show that annealing treatment could improve the microstructural homogeneity of the ring owing to the occurrence of static recrystallization (SRX). SRX grains are preferentially formed at twin boundaries and initial grain boundaries due to high dislocation density, high level of stored energy, and stress concentration. Twin boundaries, to some extent, can suppress the migration of SRX grain boundaries. In addition, occurrence of SRX weakens the texture intensity and basal pole inclination, leading to a decrease in the mechanical anisotropy of the ring. Considering the weakened anisotropy, comparable strength, and improved ductility, annealing + aging (T6), compared with direct aging (T5), is a more suitable heat treatment schedule for the HRRed Mg-8.12Gd-1.82Y-0.35Zr alloy ring.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Severe Convective Storms in Limited Instability Organized by Pattern and Distribution

Abstract Severe convection occurring in high-shear, low-CAPE (HSLC) environments is a common cool-season threat in the southeastern United States. Previous studies of HSLC convection document the increased operational challenges that these environments present compared to their high-CAPE counterparts, corresponding to higher false-alarm ratios and lower probability of detection for severe watches and warnings. These environments can exhibit rapid destabilization in the hours prior to convection, sometimes associated with the release of potential instability. Here, we use self-organizing maps (SOMs) to objectively identify environmental patterns accompanying HSLC cool-season severe events and associate them with variations in severe weather frequency and distribution. Large-scale patterns exhibit modest variation within the HSLC subclass, featuring strong surface cyclones accompanied by vigorous upper-tropospheric troughs and northward-extending regions of instability, consistent with prior studies. In most patterns, severe weather occurs immediately ahead of a cold front. Other convective ingredients, such as lower-tropospheric vertical wind shear, near-surface equivalent potential temperature (θ e ) advection, and the release of potential instability, varied more significantly across patterns. No single variable used to train SOMs consistently demonstrated differences in the distribution of severe weather occurrence across patterns. Comparison of SOMs based on upper and lower quartiles of severe occurrence demonstrated that the release of potential instability was most consistently associated with higher-impact events in comparison to other convective ingredients. Overall, we find that previously developed HSLC composite parameters reasonably identify high-impact HSLC events. Significance Statement Even when atmospheric instability is not optimal for severe convective storms, in some situations they can still occur, presenting increased challenges to forecasters. These marginal environments may occur at night or during the cool season, when people are less attuned to severe weather threats. Here, we use a sorting algorithm to classify different weather patterns accompanying such storms, and we distinguish which specific patterns and weather system features are most strongly associated with severe storms. Our goals are to increase situational awareness for forecasters and to improve understanding of the processes leading to severe convection in marginal environments.

Meteorology & Atmospheric Sciences↗
DOE OSTI2014

Nuclear IL-33 regulates soluble ST2 receptor and IL-6 expression in primary human arterial endothelial cells and is decreased in idiopathic pulmonary arterial hypertension

Highlights: • Nuclear IL-33 expression is reduced in vascular endothelial cells from PAH patients. • Knockdown of IL-33 leads to increased IL-6 and sST2 mRNA expression. • IL-33 binds homeobox motifs in target gene promoters and recruits repressor proteins. - Abstract: Idiopathic pulmonary arterial hypertension (IPAH) is an incurable condition leading to right ventricular failure and death and inflammation is postulated to be associated with vascular remodelling. Interleukin (IL)-33, a member of the “alarmin” family can either act on the membrane ST2 receptor or as a nuclear repressor, to regulate inflammation. We show, using immunohistochemistry, that IL-33 expression is nuclear in the vessels of healthy subjects whereas nuclear IL-33 is markedly diminished in the vessels of IPAH patients. This correlates with reduced IL-33 mRNA expression in their lung. In contrast, serum levels of IL-33 are unchanged in IPAH. However, the expression of the soluble form of ST2, sST2, is enhanced in the serum of IPAH patients. Knock-down of IL-33 in human endothelial cells (ECs) using siRNA is associated with selective modulation of inflammatory genes involved in vascular remodelling including IL-6. Additionally, IL-33 knock-down significantly increased sST2 release from ECs. Chromatin immunoprecipitation demonstrated that IL-33 bound multiple putative homeodomain protein binding motifs in the proximal and distal promoters of ST2 genes. IL-33 formed a complex with the histone methyltransferase SUV39H1, a transcriptional repressor. In conclusion, IL-33 regulates the expression of IL-6 and sST2, an endogenous IL-33 inhibitor, in primary human ECs and may play an important role in the pathogenesis of PAH through recruitment of transcriptional repressor proteins.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2015

Thermodynamics of metal-organic frameworks

Although there have been extensive studies over the past decade in the synthesis and application of metal-organic frameworks (MOFs), investigation of their thermodynamic stability and of the energetics of guest–host interactions has been much more limited. This review summarizes recent progress in experimental (calorimetric) determination of the thermodynamics of MOF materials. The enthalpies of MOFs relative to dense phase assemblages suggest only modest metastability, with a general increase of enthalpy with increasing molar volume, which becomes less pronounced at higher porosity. The energy landscape of nanoporous materials (inorganic and hybrid) consists of a pair of parallel patterns within a fairly narrow range of metastability of 5–30 kJ per mole of tetrahedra in zeolites and mesoporous silicas or per mole of metal in MOFs. Thus strong thermodynamic instability does not seem to limit framework formation. There are strong interactions within the chemisorption range for small molecule–MOF interactions with defined chemical binding at the metal centers or other specific locations. Coexistence of surface binding and confinement can lead to much stronger guest–host interactions. - Graphical abstract: Energy landscape of inorganic and hybrid porous materials. - Highlights: • Thermochemical data on various MOF structures were experimentally determined. • MOFs are moderately unstable relative to their dense phase assemblage. • Overall energetic landscape of porous materials was revealed. • Guest–host interactions in MOFs were evaluated directly using calorimetry. • Confinement effect and defined chemical binding lead to strong interactions.

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

Materials Discovery of Stable and Nontoxic Halide Perovskite Materials for High‐Efficiency Solar Cells

Abstract Two critical limitations of organic–inorganic lead halide perovskite materials for solar cells are their poor stability in humid environments and inclusion of toxic lead. In this study, high‐throughput density functional theory (DFT) methods are used to computationally model and screen 1845 halide perovskites in search of new materials without these limitations that are promising for solar cell applications. This study focuses on finding materials that are comprised of nontoxic elements, stable in a humid operating environment, and have an optimal bandgap for one of single junction, tandem Si‐perovskite, or quantum dot–based solar cells. Single junction materials are also screened on predicted single junction photovoltaic (PV) efficiencies exceeding 22.7%, which is the current highest reported PV efficiency for halide perovskites. Generally, these methods qualitatively reproduce the properties of known promising nontoxic halide perovskites that are either experimentally evaluated or predicted from theory. From a set of 1845 materials, 15 materials pass all screening criteria for single junction cell applications, 13 of which are not previously investigated, such as (CH 3 NH 3 ) 0.75 Cs 0.25 SnI 3 , ((NH 2 ) 2 CH)Ag 0.5 Sb 0.5 Br 3 , CsMn 0.875 Fe 0.125 I 3 , ((CH 3 ) 2 NH 2 )Ag 0.5 Bi 0.5 I 3 , and ((NH 2 ) 2 CH) 0.5 Rb 0.5 SnI 3 . These materials, together with others predicted in this study, may be promising candidate materials for stable, highly efficient, and nontoxic perovskite‐based solar cells.

Jacobs, Ryan↗
DOE OSTI2019

Dodecaborane‐Based Dopants Designed to Shield Anion Electrostatics Lead to Increased Carrier Mobility in a Doped Conjugated Polymer

Abstract One of the most effective ways to tune the electronic properties of conjugated polymers is to dope them with small‐molecule oxidizing agents, creating holes on the polymer and molecular anions. Undesirably, strong electrostatic attraction from the anions of most dopants localizes the holes created on the polymer, reducing their mobility. Here, a new strategy utilizing a substituted boron cluster as a molecular dopant for conjugated polymers is employed. By designing the cluster to have a high redox potential and steric protection of the core‐localized electron density, highly delocalized polarons with mobilities equivalent to films doped with no anions present are obtained. AC Hall effect measurements show that P3HT films doped with these boron clusters have conductivities and polaron mobilities roughly an order of magnitude higher than films doped with F 4 TCNQ, even though the boron‐cluster‐doped films have poor crystallinity. Moreover, the number of free carriers approximately matches the number of boron clusters, yielding a doping efficiency of ≈100%. These results suggest that shielding the polaron from the anion is a critically important aspect for producing high carrier mobility, and that the high polymer crystallinity required with dopants such as F 4 TCNQ is primarily to keep the counterions far from the polymer backbone.

Aubry, Taylor J.↗
DOE OSTI2023

Synthesis of Zwitterionic CsPbBr 3 Nanocrystals with Controlled Anisotropy using Surface‐Selective Ligand Pairs

Abstract Mechanistic studies of the morphology of lead halide perovskite nanocrystals (LHP‐NCs) are hampered by a lack of generalizable suitable synthetic strategies and ligand systems. Here, the synthesis of zwitterionic CsPbBr 3 NCs is presented with controlled anisotropy using a proposed “surface‐selective ligand pairs” strategy. Such a strategy provides a platform to systematically study the binding affinity of capping ligand pairs and the resulting LHP morphologies. By using zwitterionic ligands (ZwL) with varying structures, majority ZwL‐capped LHP NCs with controlled morphology are obtained, including anisotropic nanoplatelets and nanorods, for the first time. Combining experiments with density functional theory calculations, factors that govern the ligand binding on the different surface facets of LHP‐NCs are revealed, including the steric bulkiness of the ligand, the number of binding sites, and the charge distance between binding moieties. This study provides guidance for the further exploration of anisotropic LHP‐NCs.

36 MATERIALS SCIENCE↗