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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 595 records · Page 33
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Experimental setup combining in situ hard X-ray photoelectron spectroscopy and real-time surface X-ray diffraction for characterizing atomic and electronic structure evolution during complex oxide heterostructure growth

We describe the next-generation system for in situ characterization of a complex oxide thin film and heterostructure growth by pulsed laser deposition (PLD) using synchrotron hard X-rays. The system consists of a PLD chamber mounted on a diffractometer allowing both real-time surface X-ray diffraction (SXRD) and in situ hard X-ray photoelectron spectroscopy (HAXPES). HAXPES is performed in the incident X-ray energy range from 4 to 12 keV using a Scienta EW4000 electron energy analyzer mounted on the PLD chamber fixed parallel with the surface normal. In addition to the standard application mode of HAXPES for disentangling surface from bulk properties, the increased penetration depth of high energy photoelectrons is used for investigation of the electronic structure changes through thin films grown deliberately as variable thickness capping layers. Such heterostructures represent model systems for investigating a variety of critical thickness and dead layer phenomena observed at complex oxide interfaces. In this new mode of operation, in situ HAXPES is used to determine the electronic structure associated with unique structural features identified by real-time SXRD during thin film growth. The system is configured for using both laboratory excitation sources off-line and on-line operation at beamline 33-ID-D at the Advanced Photon Source. We illustrate the performance of the system by preliminary scattering and spectroscopic data on oxygen vacancy ordering induced perovskite-to-brownmillerite reversible phase transformation in La 2/3 Sr 1/3 MnO 3 films capped with oxygen deficient SrTiO 3–δ (100) layers of varying thickness.

47 OTHER INSTRUMENTATION↗
DOE OSTI2016

Neutron structures of the Helicobacter pylori 5'-methylthioadenosine nucleosidase highlight proton sharing and protonation states

MTAN (5'-methylthioadenosine nucleosidase) catalyzes the hydrolysis of the N-ribosidic bond of a variety of adenosine-containing metabolites. The Helicobacter pylori MTAN (HpMTAN) hydrolyzes 6-amino-6-deoxyfutalosine in the second step of the alternative menaquinone biosynthetic pathway. Substrate binding of the adenine moiety is mediated almost exclusively by hydrogen bonds, and the proposed catalytic mechanism requires multiple proton-transfer events. Of particular interest is the protonation state of residue D198, which possesses a pKa above 8 and functions as a general acid to initiate the enzymatic reaction. In this study we present three corefined neutron/X-ray crystal structures of wild-type HpMTAN cocrystallized with S-adenosylhomocysteine (SAH), Formycin A (FMA), and (3R,4S)-4-(4-Chlorophenylthiomethyl)-1-[(9-deaza-adenin-9-yl)methyl]-3-hydroxypyrrolidine (p-ClPh-Thio-DADMe-ImmA) as well as one neutron/X-ray crystal structure of an inactive variant (HpMTAN-D198N) cocrystallized with SAH. These results support a mechanism of D198 pKa elevation through the unexpected sharing of a proton with atom N7 of the adenine moiety possessing unconventional hydrogen-bond geometry. Additionally, the neutron structures also highlight active site features that promote the stabilization of the transition state and slight variations in these interactions that result in 100-fold difference in binding affinities between the DADMe-ImmA and ImmA analogs.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Structural and thermodynamic limits of layer thickness in 2D halide perovskites

In the fast-evolving field of halide perovskite semiconductors, the 2D perovskites (A') 2 (A) n -1 M n X 3 n +1 [where A = Cs + , CH 3 NH 3 + , HC(NH 2 ) 2 + ; A' = ammonium cation acting as spacer; M = Ge 2+ , Sn 2+ , Pb 2+ ; and X = Cl - , Br - , I - ] have recently made a critical entry. The n value defines the thickness of the 2D layers, which controls the optical and electronic properties. The 2D perovskites have demonstrated preliminary optoelectronic device lifetime superior to their 3D counterparts. They have also attracted fundamental interest as solution-processed quantum wells with structural and physical properties tunable via chemical composition, notably by the n value defining the perovskite layer thickness. The higher members ( n > 5) have not been documented, and there are important scientific questions underlying fundamental limits for n . To develop and utilize these materials in technology, it is imperative to understand their thermodynamic stability, fundamental synthetic limitations, and the derived structure–function relationships. We report the effective synthesis of the highest iodide n -members yet, namely (CH 3 (CH 2 ) 2 NH 3 ) 2 (CH 3 NH 3 ) 5 Pb 6 I 19 ( n = 6) and (CH 3 (CH 2 ) 2 NH 3 ) 2 (CH 3 NH 3 ) 6 Pb 7 I 22 ( n = 7), and confirm the crystal structure with single-crystal X-ray diffraction, and provide indirect evidence for “(CH 3 (CH 2 ) 2 NH 3 ) 2 (CH 3 NH 3 ) 8 Pb 9 I 28 ” (“ n = 9”). Direct HCl solution calorimetric measurements show the compounds with n > 7 have unfavorable enthalpies of formation (Δ H f ), suggesting the formation of higher homologs to be challenging. Finally, we report preliminary n -dependent solar cell efficiency in the range of 9–12.6% in these higher n -members, highlighting the strong promise of these materials for high-performance devices.

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

HELIOSPHERIC STRUCTURE: THE BOW WAVE AND THE HYDROGEN WALL

Recent IBEX observations indicate that the local interstellar medium (LISM) flow speed is less than previously thought (23.2 km s{sup -1} rather than 26 km s{sup -1}). Reasonable LISM plasma parameters indicate that the LISM flow may be either marginally super-fast magnetosonic or sub-fast magnetosonic. This raises two challenging questions: (1) Can a LISM model that is barely super-fast or sub-fast magnetosonic account for Ly{alpha} observations that rely critically on the additional absorption provided by the hydrogen wall (H-wall)? and (2) If the LISM flow is weakly super-fast magnetosonic, does the transition assume the form of a traditional shock or does neutral hydrogen (H) mediate shock dissipation and hence structure through charge exchange? Both questions are addressed using three three-dimensional self-consistently coupled magnetohydrodynamic plasma-kinetic H models with different LISM magnetic field strengths (2, 3, and 4 {mu}G) as well as plasma and neutral H number densities. The 2 and 3 {mu}G models are fast magnetosonic far upwind of the heliopause whereas the 4 {mu}G model is fully subsonic. The 2 {mu}G model admits a broad ({approx}50-75 AU) bow-shock-like structure. The 3 {mu}G model has a smooth super-fast-sub-fast magnetosonic transition that resembles a very broad, {approx}200 AU thick, bow wave. A theoretical analysis shows that the transition from a super-fast to a sub-fast magnetosonic downstream state is due to the charge exchange of fast neutral H and hot neutral H created in the supersonic solar wind and hot inner heliosheath, respectively. For both the 2 {mu}G and the 3 {mu}G models, the super-fast magnetosonic LISM flow passes through a critical point located where the fast magnetosonic Mach number M = 1 and Q{sub e} = {gamma}/({gamma} - 1)UQ{sub m} , where Q{sub e} and Q{sub m} are the plasma energy and momentum source terms due to charge exchange, U is the LISM flow speed, and {gamma} is the plasma adiabatic index. Because the Mach number is only barely super-fast magnetosonic in the 3 {mu}G case, the hot and fast neutral H can completely mediate the transition and impose a charge exchange length scale on the structure, making the solar-wind-LISM interaction effectively bow-shock-free. The charge exchange of fast and hot heliospheric neutral H therefore provides a primary dissipation mechanism at the weak heliospheric bow shock, in some cases effectively creating a one-shock heliosphere (i.e., a heliospheric termination shock only). Both super-fast magnetosonic models produce a sizeable H-wall. We find that (1) a sub-fast magnetosonic LISM flow cannot model the observed Ly{alpha} absorption profiles along the four sightlines considered ({alpha} Cen, 36 Oph, DK UMa, and {chi}{sup 1} Ori-upwind, sidewind, and downwind respectively); (2) both the super-fast magnetosonic models can account for the Ly{alpha} observations, with possibly the bow-shock-free 3 {mu}G model being slightly favored. Subject to further modeling and comparison against further lines of sight, we conclude with the tantalizing possibility that IBEX may have discovered a class of interstellar shocks mediated by neutral H.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2014

The Effective Field Theory of Large Scale Structures at two loops

Here, large scale structure surveys promise to be the next leading probe of cosmological information. It is therefore crucial to reliably predict their observables. The Effective Field Theory of Large Scale Structures (EFTofLSS) provides a manifestly convergent perturbation theory for the weakly non-linear regime of dark matter, where correlation functions are computed in an expansion of the wavenumber k of a mode over the wavenumber associated with the non-linear scale k NL . Since most of the information is contained at high wavenumbers, it is necessary to compute higher order corrections to correlation functions. After the one-loop correction to the matter power spectrum, we estimate that the next leading one is the two-loop contribution, which we compute here. At this order in k/k NL , there is only one counterterm in the EFTofLSS that must be included, though this term contributes both at tree-level and in several one-loop diagrams. We also discuss correlation functions involving the velocity and momentum fields. We find that the EFTofLSS prediction at two loops matches to percent accuracy the non-linear matter power spectrum at redshift zero up to k~ 0.6 h Mpc –1 , requiring just one unknown coefficient that needs to be fit to observations. Given that Standard Perturbation Theory stops converging at redshift zero at k~ 0.1 h Mpc –1 , our results demonstrate the possibility of accessing a factor of order 200 more dark matter quasi-linear modes than naively expected. If the remaining observational challenges to accessing these modes can be addressed with similar success, our results show that there is tremendous potential for large scale structure surveys to explore the primordial universe.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

A glossary of plant cell structures: Current insights and future questions

Abstract In this glossary of plant cell structures, we asked experts to summarize a present-day view of plant organelles and structures, including a discussion of outstanding questions. In the following short reviews, the authors discuss the complexities of the plant cell endomembrane system, exciting connections between organelles, novel insights into peroxisome structure and function, dynamics of mitochondria, and the mysteries that need to be unlocked from the plant cell wall. These discussions are focused through a lens of new microscopy techniques. Advanced imaging has uncovered unexpected shapes, dynamics, and intricate membrane formations. With a continued focus in the next decade, these imaging modalities coupled with functional studies are sure to begin to unravel mysteries of the plant cell.

Biochemistry & Molecular Biology↗
DOE OSTI2015

Electronic and structural ground state of heavy alkali metals at high pressure

Here, alkali metals display unexpected properties at high pressure, including emergence of low symmetry crystal structures, that appear to occur due to enhanced electronic correlations among the otherwise nearly-free conduction electrons. We investigate the high pressure electronic and structural ground state of K, Rb, and Cs using x-ray absorption spectroscopy and x-ray diffraction measurements together with ab initio theoretical calculations. The sequence of phase transitions under pressure observed at low temperature is similar in all three heavy alkalis except for the absence of the oC 84 phase in Cs. Both the experimental and theoretical results point to pressure-enhanced localization of the valence electrons characterized by pseudo-gap formation near the Fermi level and strong spd hybridization. Although the crystal structures predicted to host magnetic order in K are not observed, the localization process appears to drive these alkalis closer to a strongly correlated electron state.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Polar catastrophe and the structure of KT a 1 - x N b x O 3 surfaces: Results from elastic and inelastic helium atom scattering

In this paper, the structure and dynamics of cleaved (001) surfaces of potassium tantalates doped with niobium, KTa 1-x Nb x O 3 (KTN), with x ranging from 0% to 30%, were measured by helium atom scattering (HAS). Through HAS time-of-flight (TOF) experiments, a dispersionless branch (Einstein phonon branch) with energy of 13-14meV was observed across the surface Brillouin zone in all samples. When this observation is combined with the results from earlier experimental and theoretical studies on these materials, a consistent picture of the stable surface structure emerges: After cleaving the single-crystal sample, the surface should be composed of equal areas of KO and TaO 2 /NbO 2 terraces. The data, however, suggest that K + and O 2- ions migrate from the bulk to the surface, forming a charged KO lattice that is neutralized primarily by additional K + ions bridging pairs of surface oxygens. This structural and dynamic modification at the (001) surface of KTN appears due to its formally charged KO(-1) and TaO 2 /NbO 2 (+1) layers and avoids a “polar catastrophe.” Finally, this behavior is contrasted with the (001) surface behavior of the fluoride perovskite KMnF 3 with its electrically neutral KF and MnF 2 layers.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Pressure-Induced Structural Phase Transition in CeNi: X-ray and Neutron Scattering Studies and First-Principles Calculations

The pressure-induced structural phase transition in the intermediate-valence compound CeNi has been investigated by x-ray and neutron powder diffraction techniques. It is shown that the structure of the pressure-induced CeNi phase (phases) can be described in terms of the Pnma space group. Equations of state for CeNi on both sides of the phase transition are derived and an approximate P-T phase diagram is suggested for P<8 GPa and T<300 K. The observed Cmcm→Pnma structural transition is then analyzed using density functional theory calculations, which successfully reproduce the ground state volume, the phase transition pressure, and the volume collapse associated with the phase transition.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Crystal structure and electronic properties of bulk and thin film brownmillerite oxides.

The equilibrium structure and functional properties exhibited by brownmillerite oxides, a family of perovskitederived structures with alternating layers of BO6 octahedra and BO4 tetrahedra, viz., ordered arrangements of oxygen vacancies, is dependent on a variety of competing crystal-chemistry factors. We use electronic structure calculations to disentangle the complex interactions in two ferrates, Sr2Fe2O5 and Ca2Fe2O5, relating the stability of the equilibrium (strain-free) and thin film structures to both previously identified and herein newly proposed descriptors.We show that cation size and intralayer separation of the tetrahedral chains provide key contributions to the preferred ground state. We show the bulk ground-state structure is retained in the ferrates over a range of strain values; however, a change in the orientation of the tetrahedral chains, i.e., a perpendicular orientation of the vacancies relative to the substrate, is stabilized in the compressive region. The structure stability under strain is largely governed by maximizing the intraplane separation of the dipoles generated from rotations of the FeO4 tetrahedra. Lastly, we find that the electronic band gap is strongly influenced by strain, manifesting as an unanticipated asymmetric-vacancy alignment dependent response. This atomistic understanding establishes a practical route for the design of functional electronic materials in thin film geometries.

Young, Joshua↗
DOE OSTI2019

Magnetic order effects on the electronic structure of K M MnS 2 ( M = Cu , Li ) with the ThCr 2 Si 2 -type structure

We study the relationship between antiferromagnetic order and the electronic properties of KCuMnS 2 with the ThCr 2 Si 2 -type structure. We propose two magnetic structures for KCuMnS 2 with the ThCr 2 Si 2 -type structure. Powder samples of KCuMnS 2 and KLiMnS 2 were prepared for structural studies and magnetization measurements. In both compounds, the Mn 2+ site is alloyed by either Cu + or Li + . We also prepared single crystals of KCuMnS 2 for x-ray and neutron-diffraction studies and resistivity measurements. We relate these properties to the electronic structure calculated with density functional theory. Neutron-diffraction studies reveal that KCuMnS 2 exhibits long-range magnetic ordering with a Néel temperature near 160 K and a moment of 0.92(2) μ B /Mn 2+ at 6 K. In contrast, KLiMnS 2 never exhibits long-range magnetic ordering down to 3.5 K. Here, both sulfides never display a crystallographic phase transition from our temperature-dependent x-ray and neutron-diffraction studies. We discuss the magnetic phases in detail and how they relate to isostructural phases such as iron-based superconductors and related chalcogenides. Electrical resistance measurements indicate that while KCuMnS 2 is semiconducting, there is an anomaly around the Néel temperature, which indicates that long-range magnetism influences its electronic structure.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Transmission X-ray scattering as a probe for complex liquid-surface structures

The need for functional materials calls for increasing complexity in self-assembly systems. As a result, the ability to probe both local structure and heterogeneities, such as phase-coexistence and domain morphologies, has become increasingly important to controlling self-assembly processes, including those at liquid surfaces. The traditional X-ray scattering methods for liquid surfaces, such as specular reflectivity and grazing-incidence diffraction, are not well suited to spatially resolving lateral heterogeneities due to large illuminated footprint. A possible alternative approach is to use scanning transmission X-ray scattering to simultaneously probe local intermolecular structures and heterogeneous domain morphologies on liquid surfaces. To test the feasibility of this approach, transmission small- and wide-angle X-ray scattering (TSAXS/TWAXS) studies of Langmuir films formed on water meniscus against a vertically immersed hydrophilic Si substrate were recently carried out. First-order diffraction rings were observed in TSAXS patterns from a monolayer of hexagonally packed gold nanoparticles and in TWAXS patterns from a monolayer of fluorinated fatty acids, both as a Langmuir monolayer on water meniscus and as a Langmuir–Blodgett monolayer on the substrate. The patterns taken at multiple spots have been analyzed to extract the shape of the meniscus surface and the ordered-monolayer coverage as a function of spot position. These results, together with continual improvement in the brightness and spot size of X-ray beams available at synchrotron facilities, support the possibility of using scanning-probe TSAXS/TWAXS to characterize heterogeneous structures at liquid surfaces.

Fukuto, Masafumi↗
DOE OSTI2021

Cu-Local Structures and Their Relation with Nanoscale Electrical Performance in CdTe

For decades, copper has been introduced in CdTe devices to improve overall performance (open circuit voltage, fill factor, and series resistance). While multiple articles have reported on Cu-based defects, very little is known about how the local structure around the copper atom affects electrical performance. Using X-ray Absorption Near Edge Structure (XANES) coupled with X-ray microscopy we investigate good and poor performing region in Cu-doped CdTe devices. Our XANES coupled with theoretical standards by FEFF9 suggest that CU 2 Te phase and Cu Cd may be responsible for the high electrical performance of the regions under study. This correlation of structure-performance at the nanoscale offers a unique framework to understand and tune processes with deep implications to the overall electrical performance of the solar cell.

CdTe↗
DOE OSTI2018

The structure of trust as a reflection of culture and institutional power structure: Evidence from four East Asian societies

Using the Global Trust Inventory, an integrated measure of trust toward 21 relationships and institutions, the structure of trust was explored in four East Asian societies (Mainland China, Japan, South Korea, and Taiwan). The Western model, in which trust is distributed among seven factors representing different branches of society, did not generalize to these East Asian societies, perhaps due to differences in culture and institutional power structures. Instead, two unique structures of trust were identified. Mainland China had a top‐down structure of trust (the China model), in which trust is hierarchically separated between the central government and subordinate implementing bodies. The other three democratic East Asian societies shared a hybrid structure of trust (the Democratic East Asian model) that has a degree of similarity to both the China model and the Western model. Having established two similar, but still distinct models, a cross‐cultural comparison was made on the proportions of trust profiles generated by latent profile analysis. Mainland China had the largest proportion of people with a high propensity to trust, followed by Japan and South Korea, and Taiwan was the least trusting. Implications of the structure of trust and this alternative approach to conducting cross‐cultural comparisons are discussed.

Zhang, Robert Jiqi↗
DOE OSTI2017

Structural analysis and unique molecular recognition properties of a Bauhinia forficata lectin that inhibits cancer cell growth

Lectins have been used at length for basic research and clinical applications. New insights into the molecular recognition properties enhance our basic understanding of carbohydrate–protein interactions and aid in the design/development of new lectins. In this study, we used a combination of cell‐based assays, glycan microarrays, and X‐ray crystallography to evaluate the structure and function of the recombinant Bauhinia forficata lectin (BfL). The lectin was shown to be cytostatic for several cancer cell lines included in the NCI ‐60 panel; in particular, it inhibited growth of melanoma cancer cells ( LOX IMVI ) by over 95%. BfL is dimeric in solution and highly specific for binding of oligosaccharides and glycopeptides with terminal N ‐acetylgalactosamine (Gal NA c). BfL was found to have especially strong binding (apparent K d = 0.5–1.0 n m ) to the tumor‐associated Tn antigen. High‐resolution crystal structures were determined for the ligand‐free lectin, as well as for its complexes with three Tn glycopeptides, globotetraose, and the blood group A antigen. Extensive analysis of the eight crystal structures and comparison to structures of related lectins revealed several unique features of Gal NA c recognition. Of special note, the carboxylate group of Glu126, lining the glycan‐binding pocket, forms H‐bonds with both the N ‐acetyl of Gal NA c and the peptide amido group of Tn antigens. Stabilization provided by Glu126 is described here for the first time for any Gal NA c‐specific lectin. Taken together, the results provide new insights into the molecular recognition of carbohydrates and provide a structural understanding that will enable rational engineering of BfL for a variety of applications. Database Structural data are available in the PDB under the accession numbers 5T50 , 5T52 , 5T55 , 5T54 , 5T5L , 5T5J , 5T5P , and 5T5O .

Lubkowski, Jacek↗
DOE OSTI2014

In Situ Diffraction from Levitated Solids Under Extreme Conditions—Structure and Thermal Expansion in the Eu 2 O 3 –ZrO 2 System

The accurate determination of structure and thermal expansion of refractory materials at temperatures above 1500°C is challenging. Here, for the first time, we demonstrate the ability to reliably refine the structure and thermal expansion coefficient of oxides at temperatures to 2200°C using in situ synchrotron diffraction coupled with aerodynamic levitation. Solid solutions in the Eu 2 O 3 –ZrO 2 binary system were investigated, including the high‐temperature order–disorder transformation in Eu 2 Zr 2 O 7 . The disordered fluorite phase is found to be stable above 1900°C, and a reversible phase transition to the pyrochlore phase is noticed during cooling. Site occupancies in Eu 2 Zr 2 O 7 show a gradual increase in disorder on both cation and anion sublattices with increasing temperature. The thermal expansion coefficients of all cubic solid solutions are relatively similar, falling in the range 8.6–12.0 × 10 −6 C −1 . These studies open new vistas for in situ exploration of complex structural changes in high‐temperature materials.

Maram, Pardha S.↗