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At least 793 records · Page 44
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Nanosized precipitates and dislocation networks reinforced C-containing CoCrFeNi high-entropy alloy fabricated by selective laser melting

Highlights: • The SML C-containing CoCrFeNi HEA presents cellular and columnar subgrain structures. • The subgrain boundaries are made of dislocation networks with elements segregations. • The nanosized carbides distribute at grain boundary and subgrain boundaries. • The unique structure of the SLM HEA results in an outstanding yield strength. - Abstract: In this paper, we report a selective laser melted C-containing CoCrFeNi high-entropy alloy (HEA) with unique cellular and columnar subgrain structures. The subgrain boundaries are made of dislocation networks decorated by the segregation of Cr element and nanosized M{sub 23}C{sub 6}-type carbides. Structural characterization of dislocations and dislocation reactions in dislocation networks was conducted using high-resolution transmission electron microscopy. The high strength of the C-containing HEA is attributed to dislocation networks strengthening and nanosized carbides strengthening. These findings can provide a guidance for developing HEAs with superior mechanical properties, particularly high strength.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Local damage in grain boundary stabilized nanocrystalline aluminum

The excess free volume in grain boundaries of pure nanocrystalline aluminum leads to the grain coarsening, which degrades their desirable mechanical properties. The preferential segregation of dopants to the grain boundaries has been proposed to enhance the stability of the nanostructure. Here, to shed light on the stabilization mechanisms, we present results from virtual mechanical tests on nanocrystalline aluminum samples with similar grain sizes but different magnesium dopant contents. The segregation of magnesium decreases the excess free volume within the grain boundaries and prohibits the nucleation and growth of intergranular cracks.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Solute effects on interfacial dislocation emission in nanomaterials: Nucleation site competition and neutralization

Solutes added to stabilize nano-crystalline metals against grain growth, may segregate to grain boundaries and triple junctions where they can affect the process of the dislocation emission. Here, we demonstrate that this effect can be very complex due to different rates of segregation at different interfaces. Moreover, at large concentrations, when the solutes form clusters, the interfaces between these clusters and the matrix can introduce new dislocation emission sources, which can be activated under lower applied stress. Thus, the strength maximum can occur at a certain solute concentration: adding solutes beyond this optimal concentration can reduce the strength of the material.

36 MATERIALS SCIENCE↗
DOE OSTI2013

Household disposables as breeding habitats of dengue vectors: Linking wastes and public health

Highlights: Black-Right-Pointing-Pointer An assessment of different household wastes as larval habitats of dengue vectors Aedes aegypti and Aedes albopictus was made using Kolkata, India as a model geographical area. Black-Right-Pointing-Pointer Household wastes of four major categories namely earthen, porcelain, plastic and coconut shells varied significantly for Aedes immature depending on species, month and location. Black-Right-Pointing-Pointer Based on the relative density of Aedes immature, cluster analyses allowed segregation and classification of the waste containers and relative importance as mosquito larval habitats. Black-Right-Pointing-Pointer Conversion of disposed wastes into larval habitats cautions for continuance of Aedes population in Kolkata and similar cities of tropics lacking suitable waste management practices. - Abstract: An assessment of the household wastes as larval habitats of the dengue vectors was made considering Kolkata, India, as geographical area. Wastes of four major categories, namely, earthen, porcelain, plastic and coconut shells were monitored for positive with immature of either Aedes aegypti or Aedes albopictus. Twenty six types of wastes with varying size and shape, resembling containers, were identified that hosted mosquito immature. The number of waste containers positive for Aedes immature varied significantly (P < 0.05) with respect to location, type and month. The relative density of Aedes immature in the waste containers varied significantly (P < 0.05) with the types and months. The significant interaction between the month, waste container types and density of Aedes immature suggest that the household wastes are important contributors to the maintenance of the population of Aedes mosquito in the city. Based on the relative density of mosquito immature in the wastes, cluster analysis allowed segregation and classification of the wastes and their importance as mosquito larval habitats. Apparently, the containers that are most frequently disposed off contributed largely to the sustenance of Aedes mosquito population in the city. This calls for a strict legislation towards disposal as well as enhanced management of the household wastes. A link between the wastes disposed and subsequent conversion to the mosquito larval habitats cautions for continuance of Aedes population and possibility of dengue epidemics if the existing management practices are not improved.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2014

Production patterns of packaging waste categories generated at typical Mediterranean residential building worksites

Highlights: • On-site segregation level: 1.80%; training and motivation strategies were not effective. • 70% Cardboard waste: from switches and sockets during the building services stage. • 40% Plastic waste: generated during structures and partition works due to palletizing. • >50% Wood packaging waste, basically pallets, generated during the envelope works. - Abstract: The construction sector is responsible for around 28% of the total waste volume generated in Europe, which exceeds the amount of household waste. This has led to an increase of different research studies focusing on construction waste quantification. However, within the research studies made, packaging waste has been analyzed to a limited extent. This article focuses on the packaging waste stream generated in the construction sector. To this purpose current on-site waste packaging management has been assessed by monitoring ten Mediterranean residential building works. The findings of the experimental data collection revealed that the incentive measures implemented by the construction company to improve on-site waste sorting failed to achieve the intended purpose, showing low segregation ratios. Subsequently, through an analytical study the generation patterns for packaging waste are established, leading to the identification of the prevailing kinds of packaging and the products responsible for their generation. Results indicate that plastic waste generation maintains a constant trend throughout the whole construction process, while cardboard becomes predominant towards the end of the construction works with switches and sockets from the electricity stage. Understanding the production patterns of packaging waste will be beneficial for adapting waste management strategies to the identified patterns for the specific nature of packaging waste within the context of construction worksites.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2016

Stabilized wide bandgap perovskite solar cells by tin substitution

Wide bandgap MAPb(I 1-y Br y ) 3 perovskites show promising potential for application in tandem solar cells. However, unstable photovoltaic performance caused by phase segregation has been observed under illumination when y is above 0.2. Herein, we successfully demonstrate stabilization of the I/Br phase by partially replacing Pb 2+ with Sn 2+ and verify this stabilization with X-ray diffractometry and transient absorption spectroscopy. The resulting MAPb 0.75 Sn 0.25 (I 1-y Br y ) 3 perovskite solar cells show stable photovoltaic performance under continuous illumination. Among these cells, the one based on MAPb 0.75 Sn 0.25 (I 0.4 Br 0.6 ) 3 perovskite shows the highest efficiency of 12.59% with a bandgap of 1.73 eV, which make it a promising wide bandgap candidate for application in tandem solar cells. The engineering of internal bonding environment by partial Sn substitution is believed to be the main reason for making MAPb 0.75 Sn 0.25 (I 1-y Br y ) 3 perovskite less vulnerable to phase segregation during the photostriction under illumination. Furthermore, this study establishes composition engineering of the metal site as a promising strategy to impart phase stability in hybrid perovskites under illumination.

14 SOLAR ENERGY↗
DOE OSTI2021

Direct Structural Evidence for Interfacial Gradients in Asymmetric Polymer Nanocomposite Blends

Understanding the complex structure of polymer blends filled with nanoparticles (NPs) is key to design their macroscopic properties. In this work, the spatial distribution of hydrogenated (H) and deuterated (D) polymer chains asymmetric in mass is studied by small-angle neutron scattering. Depending on the chain mass, a qualitatively new large-scale organization of poly(vinyl acetate) chains beyond the random-phase approximation is evidenced in nanocomposites with attractive polymer–silica interactions. The silica is found to systematically induce bulk segregation. Only with long H-chains, a strong scattering signature is observed in the q range of the NP size: it is the sign of interfacial isotopic enrichment, that is, of contrasted polymer shells close to the NP surface. A quantitative model describing both the bulk segregation and the interfacial gradient (over ca. 10–20 nm depending on the NP size) is developed, showing that both are of comparable strength. In all cases, NP surfaces trap the polymer blend in a non-equilibrium state, with preferential adsorption around NPs only if the chain length and isotopic preference toward the surface combine their entropic and enthalpic driving forces. This structural evidence for interfacial polymer gradients will open the road for quantitative understanding of the dynamics of many-chain nanocomposite systems.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Learning from Imperfections: Predicting Structure and Thermodynamics from Atomic Imaging of Fluctuations

In materials characterization, traditionally a single experimental sample is used to derive information about a single point in the composition space, while the imperfections, impurities, and stochastic details of material structure are deemed irrelevant or complicating factors in the analysis. Here we demonstrate that atomic-scale studies of a single nominal composition can provide information about microstructures and thermodynamic response over a finite area of chemical space. Using the principles of statistical inference, we develop a framework for incorporating structural fluctuations into statistical mechanical models and use it to solve the inverse problem of deriving effective interatomic interactions responsible for elemental segregation in a La 5/8 Ca 3/8 MnO 3 thin film. Here, the results are further analyzed by a variational autoencoder to detect anomalous behavior in the composition phase diagram. This study provides a framework for creating generative models from a combination of multiple experimental data and provides direct insight into the driving forces for cation segregation in manganites.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Exploring Microphase Separation in Semi-Fluorinated Diblock Copolymers: A Combined Experimental and Modeling Investigation

We report the combined experimental and theoretical study of the bulk self-assembly behavior of polystyrene-blockpoly( 2,3,4,5,6-pentafluorostyrene) diblock copolymers. These block copolymers were designed to create highly antagonistic blocks (with a high Flory−Huggins interaction parameter, χ) with minimum disruption to the molecular construct (i.e., only replacing five hydrogen atoms with five fluorine atoms). A large library of diblock copolymers (41 samples) was synthesized by reversible addition− fragmentation chain transfer (RAFT) polymerization to map out a major portion of the phase space. All block copolymers exhibited narrow molecular weight distributions with dispersity (D) values between 1.07 and 1.32, and subsequent thermal annealing revealed phase separation into well-defined nanoscale morphologies depending on their molecular composition, as determined from small-angle X-ray scattering and transmission electron microscopy analyses, with an experimental phase diagram being constructed. The χ value at 25 °C for this block copolymer was estimated to be 0.2 using strong segregation theory, based on trends in phase-separated domain spacing and interfacial width. When applying theoretical approaches, the majority of the domain spacing data trends were captured by a coil−coil diblock copolymer model; however, a better fit to the data for samples with shorter fluorinated blocks was obtained with a rod−coil model, indicating that the chains in these fluorinated blocks likely have a higher inherent stiffness and were thus rod-like. This observation demonstrates that, due to the very high value of χ, a transition from coil−coil to rod−coil behavior can be obtained purely by reducing the length of the stiffer of the two blocks and without varying temperature or the chemical composition of the polymers. Here, this work showcases the presence of strong microphase separation within AB diblock copolymers despite the relatively similar chemical composition of the constituent “A” and “B” units, with a clear transition from rod−coil to coil−coil segregation behavior.

RAFT polymerization↗
DOE OSTI2012

Effect of Gradient Sequencing on Copolymer Order-Disorder Transitions: Phase Behavior of Styrene/n-Butyl Acrylate Block and Gradient Copolymers

We investigate the effect of gradient sequence distribution in copolymers on order-disorder transitions, using rheometry and small-angle X-ray scattering to compare the phase behavior of styrene/n-butyl acrylate (S/nBA) block and gradient copolymers. Relative to block sequencing, gradient sequencing increases the molecular weight necessary to induce phase segregation by over 3-fold, directly consistent with previous predictions from theory. Results also suggest the existence of both upper and lower order-disorder transitions in a higher molecular weight S/nBA gradient copolymer, made accessible by the shift in order-disorder temperatures from gradient sequencing. The combination of transitions is speculated to be inaccessible in S/nBA block copolymer systems due to their overlap at even modest molecular weights and also their location on the phase diagram relative to the polystyrene glass transition temperature. Finally, we discuss the potential impacts of polydispersity and chain-to-chain monomer sequence variation on gradient copolymer phase segregation.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Mitigating Voltage Fade in Cathode Materials by Improving the Atomic Level Uniformity of Elemental Distribution

Li-rich and Mn-rich (LMR) layered structured materials are very promising cathodes for high-energy lithium-ion batteries. However, their fundamental structure and voltage fading mechanisms are far from being well understood. Here we report the first evidence on the reduced voltage and energy fade of LMR cathode by improving the atomic level spatial distribution of the chemical species. LMR cathode (Li[Li0.2Ni0.2M0.6]O2) prepared by co-precipitation and sol-gel methods are dominated by R-3m phase and show significant Ni-segregation at the surface of the particles. They exhibit large voltage-fade and fast capacity degradation. In contrast, LMR cathode prepared by hydrothermal assisted method is dominated by C2/m phase and minimal Ni-segregation. It also demonstrates much smaller voltage-fade and excellent capacity retention. The fundamental correlation between the atomic level spatial distribution of the chemical species and the functional stability of the materials found in this work also guide the design of other functional materials with enhanced stabilities.

Cation mixing↗
DOE OSTI2016

Structural basis of cohesin cleavage by separase

Accurate chromosome segregation requires timely dissolution of chromosome cohesion after chromosomes are properly attached to the mitotic spindle. Separase is absolutely essential for cohesion dissolution in organisms from yeast to man. It cleaves the kleisin subunit of cohesin and opens the cohesin ring to allow chromosome segregation. Cohesin cleavage is spatiotemporally controlled by separase-associated regulatory proteins, including the inhibitory chaperone securin, and by phosphorylation of both the enzyme and substrates. Dysregulation of this process causes chromosome missegregation and aneuploidy, contributing to cancer and birth defects. Despite its essential functions, atomic structures of separase have not been determined. Here we report crystal structures of the separase protease domain from the thermophilic fungus Chaetomium thermophilum, alone or covalently bound to unphosphorylated and phosphorylated inhibitory peptides derived from a cohesin cleavage site. These structures reveal how separase recognizes cohesin and how cohesin phosphorylation by polo-like kinase 1 (Plk1) enhances cleavage. Consistent with a previous cellular study, mutating two securin residues in a conserved motif that partly matches the separase cleavage consensus converts securin from a separase inhibitor to a substrate. Furthermore, our study establishes atomic mechanisms of substrate cleavage by separase and suggests competitive inhibition by securin.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2013

Site-preference and valency for rare-earth sites in (R-Ce)(2)Fe14B magnets

Rare-earth (R) permanent magnets of R2Fe14B have technological importance due to their high energy products, and they have two R-sites (Wyckoff 4f and 4g, with four-fold multiplicity) that affect chemistry and valence. Designing magnetic behavior and stability via alloying is technologically relevant to reduce critical (expensive) R-content while retaining key properties; cerium, an abundant (cheap) R-element, offers this potential. We calculate magnetic properties and Ce site preference in (R1-xCex)(2)Fe14B [R = La, Nd] using density functional theory (DFT) methods-including a DFT+U scheme to treat localized 4f-electrons. Fe moments compare well with neutron data-almost unaffected by Hubbard U, and weakly affected by spin-orbit coupling. In La2Fe14B, Ce alloys for 0 <= x <= 1 and prefers smaller R(4f) sites, as observed, a trend we find unaffected by valence. Whereas, in Nd2Fe14B, Ce is predicted to have limited alloying (x <= 0.3) with a preference for larger R(4g) sites, resulting in weak partial ordering and segregation. The Curie temperatures versus x for (Nd, Ce) were predicted for a typical sample processing and verified experimentally. (C) 2013 American Institute of Physics. [http://dx.doi.org/10.1063/1.4789527]

Alam, A↗
DOE OSTI2013

Formation behavior of Be{sub x}Zn{sub 1-x}O alloys grown by plasma-assisted molecular beam epitaxy

We report the phase formation behavior of Be{sub x}Zn{sub 1-x}O alloys grown by plasma-assisted molecular beam epitaxy. We find the alloy with low- and high-Be contents could be obtained by alloying BeO into ZnO films. X-ray diffraction measurements shows the c lattice constant value shrinks, and room temperature absorption shows the energy band-gap widens after Be incorporated. However, the alloy with intermediate Be composition are unstable and segregated into low- and high-Be contents BeZnO alloys. We demonstrate the phase segregation of Be{sub x}Zn{sub 1-x}O alloys with intermediate Be composition resulted from large internal strain induced by large lattice mismatch between BeO and ZnO.

36 MATERIALS SCIENCE↗
DOE OSTI2013

The effect of oxygen flow rate and radio frequency plasma power on cubic ZnMgO ultraviolet sensors grown by plasma-enhanced molecular beam epitaxy

Cubic Zn{sub 1-x}Mg{sub x}O thin films were produced by Plasma-Enhanced Molecular Beam Epitaxy. Oxygen flow rate and applied Radio-Frequency (RF) plasma power were varied to investigate the impact on film growth and optoelectronic device performance. Solar-blind and visible-blind detectors were fabricated with metal-semiconductor-metal interdigitated Ni/Mg/Au contacts and responsivity is compared under different growth conditions. Increasing oxygen flow rate and RF plasma power increased Zn incorporation in the film, which leads to phase segregation at relatively high Zn/Mg ratio. Responsivity as high as 61 A/W was measured in phase-segregated ZnMgO visible-blind detectors.

36 MATERIALS SCIENCE↗
DOE OSTI2013

Ultrafast laser induced electronic and structural modifications in bulk fused silica

Ultrashort laser pulses can modify the inner structure of fused silica, generating refractive index changes varying from soft positive (type I) light guiding forms to negative (type II) values with void presence and anisotropic sub-wavelength modulation. We investigate electronic and structural material changes in the type I to type II transition via coherent and incoherent secondary light emission reflecting free carrier behavior and post-irradiation material relaxation in the index change patterns. Using phase contrast microscopy, photoluminescence, and Raman spectroscopy, we determine in a space-resolved manner defect formation, redistribution and spatial segregation, and glass network reorganization paths in conditions marking the changeover between type I and type II photoinscription regimes. We first show characteristic patterns of second harmonic generation in type I and type II traces, indicating the collective involvement of free carriers and polarization memory. Second, incoherent photoemission from resonantly and non-resonantly excited defect states reveals accumulation of non-bridging oxygen hole centers (NBOHCs) in positive index domains and oxygen deficiency centers (ODCs) with O{sub 2}{sup −} ions segregation in void-like regions and in the nanostructured domains, reflecting the interaction strength. Complementary Raman investigations put into evidence signatures of the different environments where photo-chemical densification (bond rearrangements) and mechanical effects can be indicated. NBOHCs setting in before visible index changes serve as precursors for subsequent compaction build-up, indicating a scenario of cold, defect-assisted densification for the soft type I irradiation regime. Additionally, we observe hydrodynamic effects and severe bond-breaking in type II zones with indications of phase transition. These observations illuminate densification paths in fused silica in low power irradiation regimes, and equally in energetic ranges, characterized by the onset of thermo-mechanical effects.

36 MATERIALS SCIENCE↗
DOE OSTI2013

Self-assembly of compositionally modulated Ga{sub 1−x}Mn{sub x}As multilayers during molecular beam epitaxy

GaMnAs structures were grown on GaAs(100) substrates by molecular beam epitaxy employing different growth parameters. We studied manganese incorporation employing secondary ion mass spectrometry (SIMS). At a growth temperature of 300 °C, we observed a self-assembled modulation of the manganese concentration. SIMS depth profiles were analyzed employing a depth resolution function taking into account sputtering-induced broadening of the original distribution and segregation. We found a Mn segregation length along the growth direction of ∼4 nm. The presence of GaMnAs multilayers was corroborated by high-resolution x-ray diffraction. Spinodal decomposition is a possible mechanism for the spontaneous formation of the multilayer structure.

36 MATERIALS SCIENCE↗
DOE OSTI2013

Morphological evolution of seeded self-limiting quantum dots on patterned substrates

We present experimental data and a comprehensive theoretical model for the self-limiting growth during metalorganic vaporphase epitaxy of Al{sub x}Ga{sub 1−x}As within tetrahedral recesses etched in GaAs(111)B substrates. A self-limiting profile develops during growth, accompanied by Ga segregation, and leads to the formation of quantum dots and vertical quantum wires along the base and central axis of the recesses, respectively. A theoretical model based on reaction-diffusion equations for the precursor kinetics, adatom diffusion and incorporation, on each crystallographic facet composing the template, is formulated: our theory explains, and reproduces with good agreement, all the experimental trends of the self-limiting profile and alloy segregation dependence on material composition and growth temperature. These results represent a promising route toward a reproducible on-demand design of seeded lowdimensional nanostructures grown on any patterned surface.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗