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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 919 records · Page 51
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Structural properties and recrystallization effects in ion beam modified B20-type FeGe films

Disordered iron germanium (FeGe) has recently garnered interest as a testbed for a variety of magnetic phenomena as well as for use in magnetic memory and logic applications. This is partially owing to its ability to host skyrmions and antiskyrmions—nanoscale whirlpools of magnetic moments that could serve as information carriers in spintronic devices. In particular, a tunable skyrmion–antiskyrmion system may be created through precise control of the defect landscape in B20-phase FeGe, motivating the development of methods to systematically tune disorder in this material and understand the ensuing structural properties. To this end, we investigate a route for modifying magnetic properties in FeGe. In particular, we irradiate epitaxial B20-phase FeGe films with 2.8 MeV Au 4+ ions, which creates a dispersion of amorphized regions that may preferentially host antiskyrmions at densities controlled by the irradiation fluence. To further tune the disorder landscape, we conduct a systematic electron diffraction study with in situ annealing, demonstrating the ability to recrystallize controllable fractions of the material at temperatures ranging from ~150 to 250°C. Finally, we describe the crystallization kinetics using the Johnson–Mehl–Avrami–Kolmogorov model, finding that the growth of crystalline grains is consistent with diffusion-controlled one-to-two dimensional growth with a decreasing nucleation rate.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Deciphering the Solvent Effect for the Solvation Structure of Ca 2+ in Polar Molecular Liquids

Although the crystal structures for many inorganic compounds are readily available, researchers are still working hard to understand the relations between the structures and chemical properties of solutions because most of the chemical reactions take place in solutions. A huge amount of effort has been put toward modeling the ion solvation structure from the perspectives of both experiments and theories. In this study, the solvation structures of Ca 2+ ions in aqueous and alcoholic solutions at different concentrations were carefully evaluated by Ca K-edge X-ray absorption near-edge structure (XANES) and extended X-ray absorption fine structure (EXAFS) analyses. Further, density functional theory (DFT) calculations were also performed to correlate the results with the experimental data and then further extended to other similar systems. It was found that the number of coordinating solvent molecules decreases with increasing Ca 2+ concentration and increasing solvent molecule sizes. From the EXAFS data, it was observed that the first solvation shell of Ca 2+ splits into two Ca-O distances in a methanol solution and the counter ion Cl - might also be within the first shell at high concentrations. For the first time, the effects of solvents with different polarities and sizes on the ion solvation environment were systematically evaluated.

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

Systematic Molecular Engineering of a Series of Aniline-Based Squaraine Dyes and Their Structure-Related Properties

With the objective of developing new near-infrared fluorescent probes and understanding the effect molecular structure exerts on physical properties, a series of aniline-based squaraine dyes with different number and position of methoxy substituents adjacent to the squaraine core were synthesized and investigated. Using both computational and experimental methods, we found that the subtle changes of the number or position of the methoxy substituents influenced the twisting angle of the structure and led to significant variations in optical properties. Moreover, the methoxy substituent also affected aggregation behavior due to steric effects. The X-ray crystal structure of one of the key members of the series, SD-2a, clearly demonstrates the distortion between the four-membered squaraine core and the adjacent aniline ring due to methoxy substitution. Structure-related fast relaxation processes were investigated by femtosecond pump–probe experiments and transient absorption spectra. Quantum chemical calculations and essential state models were exploited to analyze the primary experimental results. Here, the comprehensive investigation of structure-related properties of dihydroxylaniline-based squaraine dyes, with systematic substitution of OH by OCH 3 functional groups, serves as a guide for the design of novel squaraine dyes for photonics applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Leveraging microfluidic dielectrophoresis to distinguish compositional variations of lipopolysaccharide in E. coli

Lipopolysaccharide (LPS) is the unique feature that composes the outer leaflet of the Gram-negative bacterial cell envelope. Variations in LPS structures affect a number of physiological processes, including outer membrane permeability, antimicrobial resistance, recognition by the host immune system, biofilm formation, and interbacterial competition. Rapid characterization of LPS properties is crucial for studying the relationship between these LPS structural changes and bacterial physiology. However, current assessments of LPS structures require LPS extraction and purification followed by cumbersome proteomic analysis. This paper demonstrates one of the first high-throughput and non-invasive strategies to directly distinguish Escherichia coli with different LPS structures. Using a combination of three-dimensional insulator-based dielectrophoresis (3DiDEP) and cell tracking in a linear electrokinetics assay, we elucidate the effect of structural changes in E. coli LPS oligosaccharides on electrokinetic mobility and polarizability. We show that our platform is sufficiently sensitive to detect LPS structural variations at the molecular level. To correlate electrokinetic properties of LPS with the outer membrane permeability, we further examined effects of LPS structural variations on bacterial susceptibility to colistin, an antibiotic known to disrupt the outer membrane by targeting LPS. Our results suggest that microfluidic electrokinetic platforms employing 3DiDEP can be a useful tool for isolating and selecting bacteria based on their LPS glycoforms. Future iterations of these platforms could be leveraged for rapid profiling of pathogens based on their surface LPS structural identity.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2016

Principal shapes and squeezed limits in the effective field theory of large scale structure

We apply an orthogonalization procedure on the effective field theory of large scale structure (EFT of LSS) shapes, relevant for the angle-averaged bispectrum and non-Gaussian covariance of the matter power spectrum at one loop. Assuming natural-sized EFT parameters, this identifies a linear combination of EFT shapes—referred to as the principal shape—that gives the dominant contribution for the whole kinematic plane, with subdominant combinations suppressed by a few orders of magnitude. For the covariance, our orthogonal transformation is in excellent agreement with a principal component analysis applied to available data. Additionally we find that, for both observables, the coefficients of the principal shapes are well approximated by the EFT coefficients appearing in the squeezed limit, and are thus measurable from power spectrum response functions. Employing data from N-body simulations for the growth-only response, we measure the single EFT coefficient describing the angle-averaged bispectrum with Ο (10%) precision. These methods of shape orthogonalization and measurement of coefficients from response functions are valuable tools for developing the EFT of LSS framework, and can be applied to more general observables.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2013

Alternating and direct current field effects on the structure-property relationships in Na{sub 0.5}Bi{sub 0.5}TiO{sub 3}-x%BaTiO{sub 3} textured ceramics

The influence of alternating (ac) and direct current (dc) fields on the structural and dielectric properties of [001]{sub PC} textured Na{sub 0.5}Bi{sub 0.5}TiO{sub 3}-7%BaTiO{sub 3} (NBT-7%BT) ceramics has been investigated. X-ray diffraction measurements revealed that the depolarization at temperature T{sub d} in poled samples resulted from a tetragonal {yields} pseudo-cubic transition on heating. Moderate ac drive and dc bias had opposite influences on T{sub d}: ac drive decreased the T{sub d}, whereas dc bias increased it. These investigations suggested an effective method to expand the working temperature range of NBT-x%BT textured ceramics to a high temperature.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Misoriented grain boundaries vicinal to the (111) <11¯0> twin in nickel part II: Thermodynamics of hydrogen segregation

Grain boundary engineered materials are of immense interest for their resistance to hydrogen embrittlement. This work builds on the work undertaken in Part I on the thermodynamic stability and structure of misoriented grain boundaries vicinal to the Σ3 (111) <11¯0> (coherent-twin) boundary to examine hydrogen segregation to those boundaries. The segregation of hydrogen reflects the asymmetry of the boundary structure with the sense of rotation of the grains about the coherent-twin boundary, and the temperature-dependent structural transition present in one sense of misorientation. This work also finds that the presence of hydrogen affects a change in structure of the boundaries with increasing concentration. The structural change effects only one sense of misorientation and results in the reduction in length of the emitted stacking faults. Moreover, the structural change results in the generation of occupied sites populated by more strongly bound hydrogen. The improved understanding of misoriented twin grain boundary structure and the effect on hydrogen segregation resulting from this work is relevant to higher length-scale models. To that end, we examine commonly used metrics such as free volume and atomic stress at the boundary. In conclusion, free volume is found not to be useful as a surrogate for predicting the degree of hydrogen segregation, whereas the volumetric virial stress reliably predicts the locations of hydrogen segregation and exclusion at concentrations below saturation or the point where structural changes are induced by increasing hydrogen concentration.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Ligand Effect on the Electronic Structure of Cobalt Sulfide Clusters: A Combined Experimental and Theoretical Study

Recent studies have shown that capping ligands offer a new dimension for fine-tuning the properties of clusters. In this work, we investigate this concept by measuring the anion photoelectron spectra of a series of hexanuclear cobalt sulfide clusters, Co 6 S 8 , passivated by different numbers of triethylphosphine ligands, PEt 3 . We find that the addition of PEt 3 gradually shifts the electronic spectrum of the cluster to higher energy, leading to a decrease in its electron affinity. Density functional theory calculations reveal that adding ligands demagnetizes the Co6S8 core. The decrease in electron affinity results from a monotonic increase in the energy of the cluster lowest unoccupied molecular orbitals (LUMO). This effect is attributed to the electron donation from the ligands to the cluster core, which increases the charge density in the core region.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Effects of Composition and Structure of Mg/Al Oxides on Their Activity and Selectivity for the Condensation of Methyl Ketones

The results of chemical composition and pretreatment on Mg-Al hydrotalcites and alumina-supported MgO were evaluated for the gas-phase, self-condensation reaction of C 3 -C 5 biomass-derived methyl ketones. We demonstrate that the selectivity toward the acyclic dimer enone and the cyclic enone trimer can be tuned by controlling the temperature of hydrotalcite calcination. Methyl ketone cyclization is promoted by Lewis acidic sites present on the hydrotalcite catalysts. XRD and thermal decomposition analysis reveal that the formation of periclase MgO starts above 623 K accompanied by complete disappearance of the hydrotalcite structure and is accompanied by an increase in hydroxyl condensation as the formation of well-crystallized periclase. 27 Al MQMAS and 25 Mg MAS NMR show that at progressively higher temperatures, Al 3+ cations diffuses out of the octahedral brucite layers and incorporate into the tetrahedral and octahedral sites of the MgO matrix thereby creating defects to compensate the excess positive charge generated. The oxygen anions adjacent to the Mg 2+ /Al 3+ defects become coordinatively unsaturated, leading to the formation of new basic sites. A kinetic isotope effect, k H / k D = 0.96, is observed at 473 K for the reaction of (CH 3 ) 2 CO versus (CD 3 ) 2 CO, which suggests that carbon-carbon bond formation leading to the dimer aldol product is the rate-determining step in the condensation reaction of methyl ketones. Furthermore, we show that acid-base catalysts having similar reactivity and higher hydrothermal stability to that of calcined hydrotalcites can be achieved by creating defects in MgO crystallites supported alumina as a consequence of the diffusion of Al 3+ cations into MgO. The physical properties of these materials are shown to be very similar to those of hydrotalcite calcined at 823 K.

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

Monte Carlo Study of the Effect of Initial States and Structural Defects on Nonequilibrium Critical Behavior of the Three-Dimensional Ising Model

The effect of various initial magnetizations m{sub 0} and structural defects the nonequilibrium critical behavior of the three-dimensional Ising model is numerically studied. Based on an analysis of the time dependence of the magnetization and the two-time dependence of the autocorrelation function and dynamic susceptibility, the significant effect of initial states on relaxation magnetizations and aging effects characterized by anomalous relaxation inhibition and correlation in the system with increasing waiting time was revealed. The fluctuation–dissipation theorem violation was studied, and the values of the limit fluctuation–dissipation ratio (FDR) are calculated. It is shown that two universality subclasses can be distinguished in the nonequilibrium critical behavior of the three-dimensional Ising model with random initial magnetization m{sub 0} These subclasses correspond to the system evolution from the high-temperature (m{sub 0} = 0) and low-temperature (m{sub 0} = 1) initial states with limit FDRs characteristic of these states.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Structure, phase transitions, and isotope effects in [(CH3)4N]2PuCl6

The single crystal X-ray diffraction structure of [(CH3)4N]2PuCl6 is presented for the first time, resolving long standing confusion and speculation regarding the structure of this compound in the literature. A temperature dependent study of this compound shows that the structure of [(CH3)4N]2PuCl6 undergoes no fewer than two phase transitions between 100 and 360 K. The phase of [(CH3)4N]2PuCl6 at room temperature is Fd-3c a = 26.012(3) Å. At 360 K, the structure is in space group Fm-3m with a = 13.088(1) Å. The plutonium octahedra and tetramethylammonium cations undergo a rotative displacement and the degree of rotation varies with temperature, giving rise to the phase transition from Fm-3m to Fd-3c as the crystal is cooled. Synthesis and structural studies of the deuterated salt [(CD3)4N]2PuCl6 suggest that there is an isotopic effect associated with this phase transition as revealed by a changing transition temperature in the deuterated versus protonated compound indicating that the donor-acceptor interactions between the tetramethylammonium cations and the hexachloroplutonate anions are driving the phase transformation.

crystallography↗
DOE OSTI2015

Effect of interlayer exchange coupling on magnetic chiral structures

We numerically investigated the effect of interlayer exchange coupling on magnetic chiral structures, such as a helical/cycloidal spin structure and magnetic skyrmion crystal (SkX), which are produced in a magnetic system involving the Dzyaloshinskii-Moriya interaction (DMI). We report the existence of a phase transition where the length scale of magnetic structure discontinuously changes, and that there can be a novel magnetic structure around the phase boundary that exhibits double-ordering lengths of magnetic structure. Therefore, the system has multiple ground phases determined by the ratio of interlayer exchange coupling strength and DMI strength. Furthermore, we investigated the critical condition of the external perpendicular field required for the SkX. The critical field is significantly reduced under the effect of interlayer exchange coupling, which can stabilize the SkX without the external field.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

Effect of Ti on structure and soft magnetic properties of Si-rich Finemet-type nanocrystalline Fe73.5Cu1Nb3-xSi17.5B5Tix alloys

Highlights: • Substitution of Nb by Ti can reduce the T{sub x1} and enlarge the ΔT{sub x}. • Fe{sub 73.5}Cu{sub 1}Nb{sub 2}Si{sub 17.5}B{sub 5}Ti{sub 1} alloy exhibits high μ{sub i} of 18,000 and low H{sub c} of 0.54 Oe. • Magnetic properties were analysed in terms of the relationship between H{sub c} and μ{sub i}. • Soft magnetic properties will deteriorate when Nb is completely replaced by Ti. • The reasons of variation of permeability at high temperature were analyzed. - Abstract: Fe{sub 73.5}Cu{sub 1}Nb{sub 3-x}Si{sub 17.5}B{sub 5}Ti{sub x} (x = 0, 1, 2, 3) amorphous alloys were prepared by the single roller melt spinning method. The effects of Ti substitution for Nb on the crystallization behavior, microstructure and soft magnetic properties were investigated. Compared to the previously reported Finemet alloy, the onset primary crystallization temperature T{sub x1} becomes lower which has dropped from 803K to 758K. The crystallization temperature interval ΔT{sub x} increases from 468K to 488K as the x increases from 0 to 3. However, the Curie temperature of amorphous phase shows a downward tendency with the increase of Ti content. Compared to the previously reported Finemet alloy, the μ{sub i} increases obviously to more than 18,000 at x = 1, the H{sub c} decreases from 0.59 Oe to 0.54 Oe. When Ti replaces Nb completely, the optimum annealing temperature range for precipitating single soft magnetic phase is enlarged, but the permeability at room- and high-temperature is deteriorated, the reason of which was also analysed.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2018

Clay Swelling in Dry Supercritical Carbon Dioxide: Effects of Interlayer Cations on the Structure, Dynamics, and Energetics of CO 2 Intercalation Probed by XRD, NMR, and GCMD Simulations

In situ X-ray diffraction (XRD) and nuclear magnetic resonance (NMR) experiments combined with molecular dynamics simulations using the grand canonical ensemble [grand canonical molecular dynamics (GCMD)] show that the cation size, charge, and solvation energy play critical roles in determining the interlayer expansion of smectite clay minerals when exposed to dry supercritical scCO2 (scCO2) under conditions relevant to petroleum reservoirs and geological CO2 sequestration conditions. The GCMD results show that the smectite mineral, hectorite, containing interlayer alkali and alkaline earth cations with small ionic radii and high solvation energies (e.g., Na+ and Ca2+) does not intercalate CO2 and that the fully collapsed interlayer structure is the most energetically stable configuration. With Cs+ and Ba2+, the monolayer structure is the stable configuration, and CO2 should spontaneously enter the interlayer. With Cs+, there is not even an energy barrier for CO2 intercalation, in agreement with the XRD and NMR results. 13C NMR and simulations show that the average orientation of the intercalated CO2 is with their O-C-O axes parallel to the basal clay surface and that they undergo a rapid rotation about an axis perpendicular to the main molecular axis. The simulations show that the strength of the interaction between the exchangeable cation and the clay structure dominates the intercalation energetics in dry scCO2.

Loganathan, Narasimhan (ORCID:0000000302515430)↗
DOE OSTI2015

Implications of room temperature oxidation on crystal structure and exchange bias effect in Co/CoO nanoparticles

In this study, we describe how the exchange bias effect in Co/CoO nanoparticles depends on the size focusing and temperature treatment of precursor Co nanoparticles before oxidation at ambient conditions. By appealing to magnetization, microscopy, neutron and synchrotron x-ray measurements we found that as-synthesized Co nanoparticles readily oxidize in air only after 20 days. The highest exchange bias field of 814 Oe is observed at T = 2K. When the same nanoparticles are centrifuged and annealed at 70 °C in vacuum prior to oxidation, the exchange bias field is increased to 2570 Oe. Annealing of Co nanoparticles in vacuum improves their crystallinity and prevents complete oxidation, so that Co-core/CoO-shell structure is preserved even after 120 days. The crystal structure of CoO shell in both samples is different from its bulk counterpart. Implications of such distorted CoO shells on exchange bias are discussed. Coating of Co nanoparticles with amorphous silica shell makes them resistant to oxidation, but ultimately modifies the crystal structure of both Co core and SiO 2 shell.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2016

Disorder effects on the band structure of ZnGeN 2 : Role of exchange defects

The role of exchange defects on the band structure of ZnGeN 2 is investigated. Exchange defects are defined through the exchange of cations Zn and Ge starting from the ideal Pna2 1 crystal structure, which obeys the local octet rule. Each such exchange creates several nitrogen-centered tetrahedra which violate the local octet rule, although overall charge neutrality is preserved. We study several distributions of exchange defects, some with all antisites making up the exchange defect close to each other and with increasing numbers of exchange defects, and others where the two types of antisites Zn Ge and Ge Zn are kept separated from each other. We also compare the results for these models with a fully random distribution of Zn and Ge on the cation sites. We show that for a single-nearest-neighbor exchange defect, the band gap is narrowed by about 0.5 eV due to two effects: (1) the Zn Ge antisites form filled acceptor states just above and merging with the valence-band maximum (VBM) of perfect crystal ZnGeN 2 and (2) the Ge Zn antisites form a resonance in the conduction band which lowers the conduction-band minimum (CBM). When more exchange defects are created, these acceptor states broaden into bands which can lower the gap further. When tetrahedra occur surrounded completely by four Zn atoms, states even deeper in the gap are found localized all near these tetrahedra, forming a separate intermediate band. Finally, for phase-segregated Zn Ge and Ge Zn , the gap is significantly more reduced, but no separate band is found to occur. The Zn Ge acceptorlike states now form a percolating defect band which is significantly wider and hence reaches deeper into the gap. In all cases, the wave functions near the top of the new VBM remain, to some extent, localized near the Zn Ge sites. For a fully random case, the gap is even more severely reduced by almost 3 eV. The total energy of the system increases with the number of octet-rule-violating tetrahedra and the energy cost per exchange defect of order 2 eV is quite high.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

Effect of in Vivo Deuteration on Structure of Switchgrass Lignin

Biomass deuteration is an effective engineering method that can be used to provide key insights into understanding of biomass recalcitrance and the complex biomass conversion process. In this study, production of deuterated switchgrass was accomplished by growing the plants in 50% D 2 O under hydroponic conditions in a perfusion chamber. Cellulolytic enzyme lignin was isolated from deuterated switchgrass, characterized by Fourier transform infrared (FTIR), gel permeation chromatography (GPC), and nuclear magnetic resonance (NMR) and compared with its protiated control sample to determine the effect of in vivo deuteration on the chemical structure of lignin. FTIR results showed that D 2 O can be taken up by the roots and transported to the leaves, and deuterium was subsequently incorporated into hydroxyl and alkyl groups in the plant and its lignin through photosynthesis. According to GPC results, deuterated lignin had slightly higher molecular weight, presumably due to isotope effects. 31 P and heteronuclear single quantum coherence (HSQC) NMR results revealed that lignin in the deuterated biomass preserved its native physicochemical characteristics. Finally, the conserved characteristics of the deuterated lignin show its great potential applications for structural and dynamic studies of lignocellulose by techniques such as neutron scattering.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Friction consolidation of gas-atomized Fe−Si powders for soft magnetic applications

Soft magnetic materials are often limited in scalability due to conventional processes that do not retain beneficial microstructures, and their associated physical properties, during densification. In this work, friction consolidation (FC) has been studied to fabricate Fe−Si soft magnetic materials from gas-atomized powder precursors. Fe−Si powder is consolidated using variable pressure and tool rotation speed in an effort to evaluate this unique densification approach for potential improvements in magnetic properties. FC, due to the high shear deformation involved, is shown to result in uniform gradual grain structure refinement across the consolidated workpiece from the center nearest the tool to the edge. Magnetic properties along different orientations indicate little, if any, textural orientation in the refined grain structure. The effect of annealing on the magnetic properties is evaluated and shown to decrease coercivity. FC processing was able to retain the magnetization of the original gas-atomized powders but further process optimization is needed to reach the optimal coercivity for the soft magnetic materials applications. - Highlights: •Friction stir processing was utilized to consolidate Fe−Si soft magnetic powders. •The resultant microstructure and magnetic properties were correlated to the processing conditions. •Friction consolidation refined the grain size of the materials by ~ 40%. •Annealing successfully reduced the coercivity induced by the stress during processing. •The results shine light on the possible scaling up of nanostructured materials.

36 MATERIALS SCIENCE↗