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At least 361 records · Page 20

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NASA NTRS2023

Recrystallization of A Shot Peened Single Crystal Nickel-Base Superalloy

Single crystal nickel-base superalloys used as turbine engine airfoils can have much higher creep and thermal fatigue resistance required for blades and vanes than polycrystalline superalloys due to the absence of weak grain boundaries, as well as the low elastic modulus in the [001] single crystal growth direction (Refs. 1 and 2). This has allowed an increase in the turbine rim inlet temperatures for improved performance and efficiency. However, these advantages in performance require constraints on acceptable levels of single crystal defects, such as macroscopic grain boundaries at low angles to the primary grain (i.e., low angle boundaries or LAB), higher angle boundaries, small new grains nucleated at the blade surface (a.k.a. freckles), larger new grains, and also the single crystal blades’ orientation, typically degrees off of the [001] direction and the orientation of a transverse [010] direction with respect to blade geometry. Therefore, single crystal turbine airfoils, which are frequently used with as-cast surfaces, are grain etched and inspected before and after heat treatments to ensure these aspects conform to acceptability limits.

single crystal↗

NASA NTRS2006

Frequency Dependence of Single-Event Upset in Highly Advanced PowerPC Microprocessors

Single-event upset effects from heavy ions were measured for Motorola silicon-on-insulator (SOI) microprocessor with 90 nm feature sizes at three frequencies of 500, 1066 and 1600 MHz. Frequency dependence of single-event upsets is discussed. The results of our studies suggest the single-event upset in registers and D-Cache tend to increase with frequency. This might have important implications for the overall single-event upset trend as technology moves toward higher frequencies.

Cyclotron↗

DOE OSTI2020

Rafting-Enabled Recovery Avoids Recrystallization in 3D-Printing-Repaired Single-Crystal Superalloys

The repair of damaged Ni-based superalloy single-crystal turbine blades has been a long-standing challenge. Additive manufacturing by an electron beam is promising to this end, but there is a formidable obstacle: either the residual stress and γ/γ' microstructure in the single-crystalline fusion zone after e-beam melting are unacceptable (e.g., prone to cracking), or, after solutionizing heat treatment, recrystallization occurs, bringing forth new grains that degrade the high-temperature creep properties. Here, a post-3D printing recovery protocol is designed that eliminates the driving force for recrystallization, namely, the stored energy associated with the high retained dislocation density, prior to standard solution treatment and aging. The post-electron-beam-melting, pre-solutionizing recovery via sub-solvus annealing is rendered possible by the rafting (i.e., directional coarsening) of γ' particles that facilitates dislocation rearrangement and annihilation. The rafted microstructure is removed in subsequent solution treatment, leaving behind a damage-free and residual-stress-free single crystal with uniform γ' precipitates indistinguishable from the rest of the turbine blade. Finally, this discovery offers a practical means to keep 3D-printed single crystals from cracking due to unrelieved residual stress, or stress-relieved but recrystallizing into a polycrystalline microstructure, paving the way for additive manufacturing to repair, restore, and reshape any superalloy single-crystal product.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Techno‐economic assessment of single‐stream feedstock logistics supply chain for corn stover and grain

Abstract The state‐of‐technology for corn stover harvest is a multi‐pass system that collects the stover after grain harvest. An alternative is a single‐stream system where the grain and stover are harvested as a bulk material co‐stored and preserved by anerobic fermentation, and finally, co‐transported to a biorefinery. In the present work, four single‐pass whole‐plant bulk systems were compared with a conventional multi‐pass bale system. The single‐stream systems consisted of the harvest of corn grain and a portion of the stover fraction. Four machine configurations were simulated. This work predicted that a multi‐pass bale system would result in a material cost of 111.80 $2021 Mg –1 stover DM delivered to the biorefinery gate. Alternatively, the lowest cost single‐stream system was the self‐propelled forage harvester (SPFH) configured with the whole‐plant header, which delivered feedstock for 74.76 $2021 Mg stover DM –1 . In addition to machine configuration, a sensitivity analysis was performed to understand important drivers of feedstock cost. These analyses revealed that feedstock cost increased with moisture content, fertilizer price, and biorefinery size, and decreased with harvest season length, crop yield, and grower participation. This work demonstrated that single‐stream systems could reduce corn stover feedstock costs in comparison with state‐of‐technology systems. © 2022 The Authors. Biofuels, Bioproducts and Biorefining published by Society of Industrial Chemistry and John Wiley & Sons Ltd.

09 BIOMASS FUELS↗

DOE OSTI2022

Single Atoms Anchored in Hexagonal Boron Nitride for Propane Dehydrogenation from First Principles

We report single-atom catalysts embedded in N-doped graphene have attracted great interest recently, but the hexagonal boron nitride (h-BN) is much less explored as a support. Using first principles density function theory and molecular dynamics, here we investigate the stability of Pt, Au, and Ru single atoms anchored at B and N vacancies on h-BN. We find that Pt and Ru single atoms are much more stable than Au on h-BN. We further examine propane dehydrogenation on these single-atom catalysts and find that Pt 1 at the B vacancy in h-BN and Ru 1 at the N vacancy in h-BN show excellent activity for propane dehydrogenation, as evidenced by low energy barriers for both dehydrogenation steps. Our work suggests that Pt and Ru single atoms anchored at vacancy sites in h-BN could be promising for propane dehydrogenation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Probing Basal and Prismatic Planes of Graphitic Materials for Metal Single Atom and Subnanometer Cluster Stabilization

Abstract Supported metal single atom catalysis is a dynamic research area in catalysis science combining the advantages of homogeneous and heterogeneous catalysis. Understanding the interactions between metal single atoms and the support constitutes a challenge facing the development of such catalysts, since these interactions are essential in optimizing the catalytic performance. For conventional carbon supports, two types of surfaces can contribute to single atom stabilization: the basal planes and the prismatic surface; both of which can be decorated by defects and surface oxygen groups. To date, most studies on carbon‐supported single atom catalysts focused on nitrogen‐doped carbons, which, unlike classic carbon materials, have a fairly well‐defined chemical environment. Herein we report the synthesis, characterization and modeling of rhodium single atom catalysts supported on carbon materials presenting distinct concentrations of surface oxygen groups and basal/prismatic surface area. The influence of these parameters on the speciation of the Rh species, their coordination and ultimately on their catalytic performance in hydrogenation and hydroformylation reactions is analyzed. The results obtained show that catalysis itself is an interesting tool for the fine characterization of these materials, for which the detection of small quantities of metal clusters remains a challenge, even when combining several cutting‐edge analytical methods.

Vidal, Mathieu↗

DOE OSTI2020

Controlled One‐pot Synthesis of Nickel Single Atoms Embedded in Carbon Nanotube and Graphene Supports with High Loading

Abstract Single‐atom catalysts (SACs) have attracted much attentions due to the advantages of high catalysis efficiency and selectivity. However, the controllable and efficient synthesis of SACs remains a significant challenge. Herein, we report a controlled one‐pot synthesis of nickel single atoms embedded on nitrogen‐doped carbon nanotubes (NiSA−N−CNT) and nitrogen‐doped graphene (NiSA−N−G). The formation of NiSA−N−CNT is due to the solid‐to‐solid rolling up mechanism during the high temperature pyrolysis at 800 °C from the stacked and layered Ni‐doped g‐C 3 N 4 , g‐C 3 N 4 −Ni structure to a tubular CNT structure. Addition of citric acid introduces an amorphous carbon source on the layered g‐C 3 N 4 −Ni and after annealing at the same temperature of 800 °C, instead of formation of NiSA−N−CNT, Ni single atoms embedded in planar graphene type supports, NiSA−N−G were obtained. The density functional theory (DFT) calculation indicates the introduction of amorphous carbon source substantially reduces the structure fluctuation or curvature of layered g‐C 3 N 4 ‐Ni intermediate products, thus interrupting the solid‐to‐solid rolling process and leading to the formation of planar graphene type supports for Ni single atoms. The as‐synthesized NiSA−N−G with Ni atomic loading of ∼6 wt% catalysts shows a better activity and stability for the CO 2 reduction reaction (CO 2 RR) than NiSA−N−CNT with Ni atomic loading of ∼15 wt% due to the open and exposed Ni single atom active sites in NiSA−N−G. This study demonstrates for the first time the feasibility in the control of the microstructure of carbon supports in the synthesis of SACs.

Zhao, Shiyong↗

DOE OSTI2024

Single Crystalline GeSe Van Der Waals Ribbons With Uniform Layer Stacking, High Carrier Mobility, and Adjustable Edge Morphology

Abstract Performance of the group IV monochalcogenide GeSe in solar cells, electronic, and optoelectronic devices is expected to improve when high‐quality single crystalline material is used rather than polycrystalline films. Crystalline flakes represent an attractive alternative to bulk single crystals as their synthesis may be developed to be scalable, faster, and with higher overall yield. However, large – and especially large and thin – single crystal flakes are notoriously hard to synthesize. Here it is demonstrated that vapor‐liquid‐solid growth combined with direct lateral vapor‐solid incorporation produces high‐quality single crystalline GeSe ribbons with tens of micrometers size and controllable thickness. Electron microscopy shows that the ribbons exhibit perfect equilibrium (AB) van der Waals stacking order without extended defects across the entire thickness, in contrast to the conventional case of substrate‐supported flakes where material is added via layer‐by‐layer nucleation and growth on the basal plane. Electrical measurements show anisotropic transport and a high Hall mobility of 85 cm 2 V −1 s −1 , on par with the best single crystals to date. Growth from mixed GeSe and SnSe vapors, finally, yields ribbons with unchanged structure and composition but with jagged edges, promising for applications that rely on ample chemically active edge sites, such as catalysis or photocatalysis.

99 GENERAL AND MISCELLANEOUS↗

DOE OSTI2024

Towards an understanding of particle-scale flaws and microstructure evolution in cold spray via accumulation of single particle impacts

Cold spray coatings are the sum of countless individual bonding events between single particles impacting on top of one another at high velocities. Thus, the collective behavior of microparticles must be considered to elucidate the origins of coating flaws at the scale of the particles and larger, or the dynamic evolution of the overall coating microstructure. Laser-induced particle impact testing (LIPIT) has been extensively used to study single-particle impacts, and in this work is adapted to study the accumulation of numerous particles with knowledge of each individual particle's impact parameters (particle size, velocity). The method reproducibly deposits stacks of gold particles (>20 particles) with different characteristic spectra of impact velocity. The observation of impact-induced erosion lets us define a critical velocity for material-build-up that is higher than that for single-particle bonding. The quantitative single-particle data are analyzed in a correlative manner to the structure and flaws in the resulting stacks, providing some first statistical connections between, e.g., strain and recrystallization, or aberrant particle characteristics and defects. The results highlight opportunities for the study of many-particle phenomena in microparticle impact—from interaction of particles in cold spray to multi-step erosion processes—with a quantitative view of the behavior of single particles.

Erosion↗

DOE OSTI2022

Locking oxygen in lattice: A quantifiable comparison of gas generation in polycrystalline and single crystal Ni-rich cathodes

High-energy Ni-rich NMC (LiNi x Mn y Co 1-x-y O 2 , x ≥ 0.6) is a very promising cathode material in Li-ion batteries but the gas generation during cycling is a significant safety concern and becomes the major roadblock of the large-scale commercialization of Ni-rich NMC cathode materials. Micron-sized single crystal Ni-rich NMC has a potential to address the common issues that polycrystals have. However, it is unknown if gassing issue will be mitigated or even eliminated by using single crystals, not mentioning a quantifiable understanding of gas generation from single crystals and polycrystals. This work takes LiNi 0.76 Mn 0.14 Co 0.1 O 2 (NMC76) as a model material to study the mechanism of gas generation from single crystal and polycrystalline NMC by using both coin cells and pouch cells, which provides different conclusions on the generated gases, highlighting the importance of using relevant testing conditions for fundamental diagnostic study on battery materials. Further, the information from single crystal NMC also provides critical insights from material perspective to enhance the safety attributes of Ni-rich NMC cathodes.

25 ENERGY STORAGE↗

DOE OSTI2022

Predicting extreme anisotropy and shape variations in impact testing of tantalum single crystals

We report recent Taylor cylinder impact tests carried out for Ta single crystals showed strong variations in dimensional changes for different crystallographic directions aligned with the cylindrical axis. In order to capture the effect of crystallography on the deformation characteristics and final shapes of the impacted cylinders, a single crystal material subroutine is adapted and embedded in the solid mechanics/dynamics Finite Element solver Abaqus to simulate the aforementioned single crystal Ta Taylor impact experiments. Details of the coupled model implementation, and insights on the role played by single crystal anisotropic flow on the deformation behavior across a broad range of strain rates and temperatures for different single crystal orientations are presented and discussed. We demonstrate the predictive capability of the adopted crystal plasticity model to capture the significant role played by crystal orientation-induced anisotropy, as well as strain hardening and adiabatic heating, on the dynamic deformation response of crystalline materials. This re-emphasizes the need of microstructure-aware models to improve the accuracy of simulations for high-consequence engineering design.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Vertical gradient freeze growth of detector grade CdZnTeSe single crystals

Here, we report the growth of detector grade Cd 0.9 Zn 0.1 Te 0.97 Se 0.03 (CZTS) single crystals, a recently discovered quaternary semiconductor for room temperature radiation detection, by a vertical gradient freeze (VGF) method. VGF is a comparatively low-temperature growth method and avoids relative motion between the heater and the ampoule containing the precursor materials which minimizes any thermal drift or temperature fluctuations. As a result, CZTS single crystals with superior charge transport properties has been obtained. Growth of detector-grade CZTS single crystals using VGF method has not been reported yet. X-ray spectroscopy based elemental analysis showed that the grown crystals demonstrated the desired stoichiometry required for high resolution radiation detection. Planar detectors fabricated by deposition of gold contacts (~0.07 cm 2 ) demonstrated high bulk resistivity ~10 10 Ω-cm and a very low leakage current density of 2.8 × 10 –8 A/cm 2 at a bias of 100 V when measured at room temperature. The detectors showed excellent radiation response with 100 % charge collection efficiency when exposed to 5486 keV alpha particles. The electron mobility-lifetime (μτ) product was measured to be 3 × 10 –3 cm 2 /V using a single polarity Hecht analysis which is at par with the recently reported values measured in CZTS grown using conventional Bridgman or travelling heater method. The electron mobility has been calculated to be 964 cm 2 V –1 s –1 using a time-of-flight (TOF) method, a substantial improvement over that obtained from conventionally grown CZTS single crystals.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Single Quadrupole Multiple Fragment Ion Monitoring Quantitative Mass Spectrometry

Single quadrupole mass spectrometry (MS) with enhanced in-source multiple fragment ion monitoring was designed to perform high sensitivity quantitative mass analyses. Enhanced in-source fragmentation amplifies fragmentation from traditional soft electrospray ionization producing fragment ions that have been found to be identical to those generated in tandem MS. We have combined enhanced in-source fragmentation data with criteria established by the European Union Commission Directive 2002/657/EC for electron ionization single quadrupole quantitative analysis to perform quantitative analyses. These experiments were performed on multiple types of complex samples that included a mixture of 50 standards, as well as cell and plasma extracts. The dynamic range for these quantitative analyses was comparable to triple quadrupole multiple reaction monitoring (MRM) analyses at up to 5 orders of magnitude with the cell and plasma extracts showing similar matrix effects across both platforms. Amino acid and fatty acid measurements performed from certified NIST 1950 plasma with isotopically labeled standards demonstrated accuracy in the range of 91–110% for the amino acids, 76–129% for the fatty acids, and good precision (coefficient of variation <10%). To enhance specificity, a newly developed correlated ion monitoring algorithm was designed to facilitate these analyses. This algorithm autonomously processes, aligns, filters, and compiles multiple ions within one chromatogram enabling both precursor and in-source fragment ions to be correlated within a single chromatogram, also enabling the detection of coeluting species based on precursor and fragment ion ratios. Single quadrupole instrumentation can provide MRM level quantitative performance by monitoring/correlating precursor and fragment ions facilitating high sensitivity analysis on existing single quadrupole instrumentation that are generally inexpensive, easy to operate, and technically less complex.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2026

Lead Isotope Fingerprinting of Nanoscale Mineral Particles via Single Particle Inductively Coupled Plasma Mass Spectrometry

Determining lead (Pb) isotopic ratios is of broad interest across chemical disciplines for source tracing and age determinations, but the technique is inherently limited when multiple sources of Pb are present in a single sample. Single particle methods offer a solution to directly resolve multiple distinct isotopic ratios within individual samples. In this study, single particle inductively coupled plasma-mass spectrometry (spICP-MS) was performed using time-of-flight (TOF) and multicollector (MC)-based platforms to measure the Pb isotopic composition of individual nanoscale particles. Distinct Pb isotope ratios were measured in particles from four powdered galena samples of different origins (average single-particle 206Pb/207Pb ratios ranging from 0.91 to 1.28) using both the TOF and the MC-based platforms. Differentiation of galena particles in a mixture (liberated grains and those hosted in a silicate matrix) was possible due to detecting their unique multielemental fingerprints. The differing behavior of the two galena samples during digestion was investigated; undigested galena particles trapped within silicate minerals were detected using spICP-MS, which has implications for Pb recovery in bulk-scale isotopic analysis. The multinuclide detection capability of the ICP-TOF-MS instrument allowed for the simultaneous detection of secondary constituent elements within the nanoparticles and the identification of multiple populations of isotopically distinct Pb-bearing particles in a copper ore sample, whereas the increased sensitivity of the MC instrument enabled quantification of 204Pb, allowing differentiation using multiple isotopic ratios. A single particle isotope ratio analysis module was developed within an open-source spICP-TOF-MS data processing platform, enabling its adoption across chemical disciplines.

Goodman, Aaron J. [University of Montreal, Quebec,↗

DOE OSTI2020

Improved Single-Cell Proteome Coverage Using Narrow-Bore Packed NanoLC Columns and Ultrasensitive Mass Spectrometry

Single-cell proteomics can provide unique insights into biological processes by resolving heterogeneity that is obscured by bulk measurements. Gains in the overall sensitivity and proteome coverage through improvements in sample processing and analysis increase the information content obtained from each cell, particularly for less abundant proteins. Here we report on improved single-cell proteome coverage through the combination of the previously developed Nanodroplet Processing in One Pot for Trace Samples (nanoPOTS) platform with further miniaturization of liquid chromatography (LC) separations and implementation of an ultrasensitive latest-generation mass spectrometry (MS) instrument. Following nanoPOTS sample preparation, protein digest from single cells were separated using a 20-µm-i.d. in-house-packed nanoLC column. Separated peptides were ionized using an etched fused silica emitter capable of stable ionization at the ~20 nL/min flow rate provided by the LC separation. Ultrasensitive LC-MS analysis was achieved using the Orbitrap Eclipse Tribrid mass spectrometer. An average of 362 protein groups were identified by MS/MS from single HeLa cells, and 874 protein groups were identified using the Match Between Runs (MBR) feature of MaxQuant. This represents a >70% increase in label-free proteome coverage for single cells relative to previous efforts using larger-bore (30-µm-i.d.) LC columns coupled to a previous-generation MS (Orbitrap Fusion Lumos).

Cong, Yongzheng↗

DOE OSTI2020

Structural Transformation and Chemical Stability of a Shock-Compressed Insensitive High Explosive Single Crystal: Time-Resolved Raman Spectroscopy

Despite the considerable interest in insensitive high explosives (IHE) as a safer alternative to conventional high explosives, a good understanding of the low sensitivity of IHEs to shock initiation is lacking. In particular, real-time measurements to directly probe the molecular-level response of shock compressed IHE single crystals constitute an important need. To address this need, plate impact experiments were conducted to determine time-resolved changes in the Raman spectra of 1,1-diamino-2,2-dinitroethene (FOX-7) single crystals – a representative IHE crystal – shock compressed up to 20 GPa longitudinal stress. The Raman measurements examined vibrational frequencies from 800 cm-1 to 1500 cm-1 with 15 nanosecond time resolution and were conducted at several peak stresses. At 4 – 6 GPa, two new Raman peaks appeared, in addition to the original peaks, consistent with onset of the α' – ε structural transformation reported previously in static compression work. The measured spectra indicated completion of the transformation at 10 GPa. Raman data to 20 GPa showed neither additional transformations nor any indication of chemical decomposition. This finding, though consistent with recent continuum measurements, is in marked contrast to the chemical decomposition observed at lower stresses in shock compressed conventional high explosive single crystals. Our Raman results support the previous suggestion that strengthening of intra- and inter-molecular bonds, due to the α' – ε structural transformation, plays a significant role in the insensitivity of FOX-7 single crystals to shock initiation. In conclusion, the present work, in conjunction with previous static compression studies, provides the first experimental insight into the molecular-level response of a shock compressed IHE single crystal and can serve as a bench mark for theoretical studies.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

Revealing the Structure of Single Cobalt Sites in Carbon Nitride for Photocatalytic CO 2 Reduction

Single Co 2+ sites in graphitic carbon nitride (C 3 N 4 ) have demonstrated excellent activity and selectivity in photocatalytic CO 2 reduction. In this work, we combine computational and spectroscopic tools, including X-ray absorption spectroscopy, to probe the structure of such single Co 2+ sites. Our results indicate that the Co 2+ sites exist in the Co–N 2+2 coordination at the edges of C 3 N 4 flakes. This mode of coordination is further supported by experimental results obtained using single Co 2+ sites in C 3 N 4 materials treated with NH 3 , which contain more edge sites than untreated C 3 N 4 . In our experimental observations, doping C 3 N 4 with carbon is found to be important for the photocatalytic properties of the single Co 2+ sites. Here, a simplified model is proposed to explain the origin of the observed enhancement effect of C doping. In this model, the presence of C dopant near the metal centers results in shorter Co–N bond length and stronger Co–N binding energy. In addition to enhanced light absorption and charge separation in C-doped C 3 N 4 , the stronger Co–N binding upon C doping likely contributes to the improved catalytic properties of the single Co 2+ sites.

14 SOLAR ENERGY↗

DOE OSTI2021

Mechanistic and Electronic Insights into a Working NiAu Single-Atom Alloy Ethanol Dehydrogenation Catalyst

Elucidation of reaction mechanisms and the geometric and electronic structure of the active sites themselves is a challenging, yet essential task in the design of new heterogeneous catalysts. Such investigations are best implemented via a multi-pronged approach that comprises ambient pressure catalysis, surface science, and theory. Herein, we employ this strategy to understand the workings of NiAu single-atom alloy (SAA) catalysts for the selective non-oxidative dehydrogenation of ethanol to acetaldehyde and hydrogen. The atomic dispersion of Ni is paramount for selective ethanol to acetaldehyde conversion, and we show that even the presence of small Ni ensembles in the Au surface results in the formation of undesirable byproducts via C-C scission. Spectroscopic, kinetic, and theoretical investigations of the reaction mechanism reveal that both C-H and O-H bond cleavage steps are kinetically relevant and single Ni atoms are confirmed as the active sites. X-ray absorption spectroscopy studies allow us to follow the charge of the Ni atoms in the Au host before, under, and after a reaction cycle. Specifically, in the pristine state the Ni atoms carry a partial positive charge which increases upon coordination to the electronegative oxygen in ethanol and decreases upon desorption. Furthermore, this type of oxidation state cycling during reaction is similar to the behavior of single-site homogenous catalysts. Given the unique electronic structure of many single-site catalysts, such a combined approach in which the atomic-scale catalyst structure and charge state of the single atom dopant can be monitored as a function of its reactive environment is a key step towards developing structure function relationships that inform the design of new catalysts.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗