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At least 973 records · Page 54

Strong and ductile FeNiCoAl-based high-entropy alloys for cryogenic to elevated temperature multifunctional applications

The highly tunable properties of multi-principal element alloys, commonly known as high-entropy alloys (HEAs), provide a remarkable potential for the development of superior materials for critical structural applications that involve extreme conditions. However, the optimization of the properties of HEAs has been primarily limited to behavior at either low or high temperatures. We report on a non-equiatomic, heterostructured, high-entropy alloy FeNiCoAlTaB which possesses remarkable combinations of mechanical properties across a wide range of temperatures from 77 K to 1073 K. The current metastable alloy presents good ductility and superior engineering tensile strengths of 2.2 GPa, 1.4 GPa, 800 MPa, and 500 MPa at 77 K, 298 K, 873 K, and 1073 K, respectively. This behavior is achieved by a synergic sequence of individual mechanisms that are activated at different temperatures. The alloy even displays pseudoelasticity at 77 K with an applied load up to 2 GPa. This work provides a methodology for tailoring structural heterogeneity and metastability in the design and fabrication of multifunctional HEAs that will outperform known metals and alloys over a wide range of temperatures.

36 MATERIALS SCIENCE↗

Assessing I 2 S-LWR economic competitiveness using systematic differential capital cost evaluation methodology

One of the major factors impeding nuclear power plant (NPP) construction is their economics. In this study, a systematic differential economics evaluation approach was developed through the use of the Code of Accounts guidelines to assess the costs of nuclear power plants. The methodology, entirely based on publicly available data, may serve as a template to evaluate direct costs for reactors of any size and design at any stage of developments. In particular, this approach was used to assess the costs of the Integral Inherently Safe Light Water Reactor (I 2 S-LWR). The I 2 S-LWR is a design concept of a large (~1000 MWe) light water reactor. One of its key design features promoting inherent safety is implementation of an integral primary circuit configuration, which however necessitates a compact design of the core and primary circuit components. Through the methodology here presented, a representative loop PWR design was taken as a reference and the differential cost was estimated for each individual account based on the design difference, or similarity. Cost scaling techniques were applied to the accounts representing systems that differ from the ones of the reference PWR. Cost estimating techniques were used to evaluate cost of innovative components that are not part of standard PWR designs. By evaluating the cost difference of the I 2 S-LWR from the standard PWR, rather than the absolute cost, the uncertainty in the estimate is reduced. A similar approach was used by ORNL to estimate the cost of a Fluoride-salt High-temperature Reactor (FHR). A traditional four-loop PWR plant with a core thermal power of 3417 MWth (1144 MWe) was selected as the reference. Costs for that plant were prepared in 1978 by the Department of Energy (DOE) Energy Economics Data Base (EEDB), averaging actual cost incurred in the construction of several nuclear power plants (NPP), itemized with a great level of detail according to the Code of Accounts. This best estimate costs are denoted PWR12-BE. For each account, the cost of equipment, site labor and site material is provided. Industry experts at Westinghouse Electric Company performed a “sanity check” of the cost items, adjusting the cost of several items to match the current market and supply chain data. The detailed cost assessment of I 2 S-LWR was performed, systematically analyzing cost for each account, and applying the differential economics approach. First, Relative importance of each account, i.e., its contribution to the total cost was established, to help focus analysis on the most significant contributors. Moreover, the accounts describing components that are different than that of the PWR12-BE were identified. The integral configuration of the reactor has important implications on the cost of the reactor plant equipment (accounts 22x). Turbine generator equipment (Accounts 23x) is not believed to be much different than that of the reference design. I 2 S-LWR structures (Accounts 21x) mainly differ from that of a standard LWR as several buildings (containment building, shield building, annex building, waste processing building, fuel storage building) are integrated into a single building (nuclear island). Yardwork has a higher cost for the I 2 S-LWR, as the NI is partially below grade. On the other hand, due to its compact Nuclear Island footprint, I 2 S-LWR facilitates (and includes in its reference version) the use of seismic isolators, which contribute to reducing the direct cost. The total capital investment cost (TCIC), on the $/kW basis, of I 2 S-LWR is 5.84% lower than that of PWR12-BE, in spite of the lower power output of I 2 S-LWR. However, for the Western US (0.7 g), benefits of the seismic isolation are more pronounced, and the I 2 S-LWR total capital investment cost is 13.02% lower than that of PWR12-BE. If the I 2 S-LWR is compared to a PWR10-BE (traditional loop design, but scaled to the same power level as I 2 S-LWR), the savings are even higher, in the range 11.12%–17.89%. The analysis indicates that I 2 S-LWR has potential to offer an economically attractive design, with TCIC lower than that of a nuclear power plant based on a traditional loop PWR design. In other words, I 2 S-LWR design offers significantly enhanced safety, while at the same time improving economics. The differential economics approach developed in this paper can be used in identifying changes in cost of key components in order to improve the economics of a nuclear reactor design. The method can also help compare the economics of advanced Generation IV reactors and innovative water-cooled SMR (Small Modular Reactors) with respect to standard LWR technologies. In summary, the differential economics approach and can be used as a tool capable of helping stakeholder decisions.

Economic↗

Short communication: Surface charring from prescribed burning has minimal effects on soil bacterial community composition two weeks post-fire in jack pine barrens

Prescribed fire – the intentional use of fire to help achieve a land management goal – is becoming increasingly common as a land management practice. Soil physical, chemical, and biological properties can be affected by prescribed fires, but depend on the fire, soil type, residence time and frequency, and may not be changed substantially in low-severity burns. In this study, we examined soil bacterial community composition immediately post-fire (15 days) in a sandy jack pine barrens soil in Wisconsin, USA. Soil bacterial communities clustered significantly by sample site (p < 0.001) and by soil horizon (p = 0.048), but not by whether or not soil samples were visibly burned. There were also no significant differences in total relative abundance at the phylum level in visibly burned vs. not visibly burned soils, and only two significant differences in abundance or variability of individual taxa. Soil properties remained unchanged post-fire and the fire was visibly patchy, suggesting that the low severity prescribed fire most likely had a minimal soil heating effect. Furthermore, we suggest the minimal bacterial community composition shifts seen in this study were likely mediated more by plants than by direct heat-killing or changes to soil properties.

54 ENVIRONMENTAL SCIENCES↗

Photoionization of C 60 at high energies

Calculations of the photoionization cross section of C60 including all valence and core subshells have been carried out for photon energies up to 1 keV using density functional theory (DFT) and time-dependent DFT (TDDFT) within the framework of a fully molecular model. The high-energy valence subshell cross sections behave rather differently than the results from model potentials where the cross section falls far too rapidly with energy. This unphysical behavior of the model calculations is traced to smearing out of the carbon nuclei in the model potentials which makes it difficult for momentum to be conserved at the higher energies. Comparison with 60 times carbon atomic cross section sheds light on similarities and differences. The high energy behavior of individual valence cross sections reflects the amount of C 2s/2p mixing in the molecular orbitals.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Predicting the mechanical response of oligocrystals with deep learning

In this study, we employ data-driven homogenization approaches to predict the particular mechanical evolution of polycrystalline aggregates with tens of individual crystals. In these oligocrystals the differences in stress response due to microstructural variation is pronounced. Shell-like structures produced by metal-based additive manufacturing and the like make the prediction of the behavior of oligocrystals technologically relevant. The predictions of traditional homogenization theories based on grain volumes are not sensitive to variations in local grain neighborhoods. Direct simulation of the local response with crystal plasticity finite element methods is more detailed, but the computations are expensive. To represent the stress-strain response of a polycrystalline sample given its initial grain texture and morphology we have designed a novel neural network that incorporates a convolution component to observe and reduce the information in the crystal texture field and a recursive component to represent the causal nature of the history information. This model exhibits accuracy on par with crystal plasticity simulations at minimal computational cost per prediction.

36 MATERIALS SCIENCE↗

Crystal viscoplasticity model for the creep-fatigue interactions in single-crystal Ni-base superalloy CMSX-8

A crystal viscoplasticity (CVP) model for the creep-fatigue interactions of nickel-base superalloy CMSX-8 is proposed. At the microstructure scale of relevance, the superalloys are a composite material comprised of a γ phase and a γ' strengthening phase with unique deformation mechanisms that are highly dependent on temperature. Considering the differences in the deformation of the individual material phases is paramount to predicting the deformation behavior of superalloys at a wide range of temperatures. In this work, we account for the relevant deformation mechanisms that take place in both material phases by utilizing two additive strain rates to model the deformation on each material phase. The model is capable of representing the creep-fatigue interactions in single-crystal superalloys for realistic 3-dimensional components in an Abaqus User Material Subroutine (UMAT). Using a set of material parameters calibrated to superalloy CMSX-8, the model predicts creep-fatigue, fatigue and thermomechanical fatigue behavior of this single-crystal superalloy. In conclusion, a sensitivity study of the material parameters is done to explore the effect on the deformation due to changes in the material parameters relevant to the microstructure.

36 MATERIALS SCIENCE↗

Assessment of the reason for the vitrification of a wall at a hillfort. The example of Broborg in Sweden

It was discovered around 250 years ago that some of the rock material in the walls of some hillforts had been subjected to such high temperature that it had vitrified. This prompted a debate as to the reason for it that is still going on today: did the vitrification come about as a result of hostile action, by accident, or for the purpose of constructing the fort? The present paper is based on the prerequisite that hillforts are different, and therefore should be evaluated individually. All identifiable factors of interest should be included, and especially those that might disprove any alternative. Thus, incentives, competence and petrographic aspects were evaluated for the hillfort Broborg (dated Migration Period, in Sweden A.D. 400 - 550), and it is concluded that the vitrification came about for the purpose of constructing the fort. This capability was lost when mortar was introduced half a millennium later.

42 ENGINEERING↗

Revealing the mechanism of action of a first-in-class covalent inhibitor of $\mathrm{KRASG12C}$ $\mathrm{(ON)}$ and other functional properties of oncogenic $\text{KRAS}$ by 31 P $\mathrm{NMR}$

Individual oncogenic KRAS mutants confer distinct differences in biochemical properties and signaling for reasons that are not well understood. KRAS activity is closely coupled to protein dynamics and is regulated through two interconverting conformations: state 1 (inactive, effector binding deficient) and state 2 (active, effector binding enabled). Here, we use 31 P NMR to delineate the differences in state 1 and state 2 populations present in WT and common KRAS oncogenic mutants (G12C, G12D, G12V, G13D, and Q61L) bound to its natural substrate GTP or a commonly used nonhydrolyzable analog GppNHp (guanosine-5'-[(β,γ)-imido] triphosphate). Our results show that GppNHp-bound proteins exhibit significant state 1 population, whereas GTP-bound KRAS is primarily (90% or more) in state 2 conformation. This observation suggests that the predominance of state 1 shown here and in other studies is related to GppNHp and is most likely nonexistent in cells. We characterize the impact of this differential conformational equilibrium of oncogenic KRAS on RAF1 kinase effector RAS-binding domain and intrinsic hydrolysis. Through a KRAS G12C drug discovery, we have identified a novel small-molecule inhibitor, BBO-8956, which is effective against both GDP- and GTP-bound KRAS G12C. We show that binding of this inhibitor significantly perturbs state 1–state 2 equilibrium and induces an inactive state 1 conformation in GTP-bound KRAS G12C. In the presence of BBO-8956, RAF1–RAS-binding domain is unable to induce a signaling competent state 2 conformation within the ternary complex, demonstrating the mechanism of action for this novel and active-conformation inhibitor.

31P NMR↗

Reduction of ion backflow using a quadruple GEM detector with various gas mixtures

In gaseous tracking detectors with a large gaseous volume, like Time Projection Chambers (TPC), multiple layers of Gas Electron Multipliers (GEM) can be used to block positive ions from flowing back into the active volume, which is detrimental to the tracking performance. TPCs with multilayer GEM readout are used in the recently upgraded ALICE experiment, and in the upcoming sPHENIX experiment. In both cases, suppression of ion backflow (IBF) is important for achieving the desired detector performance. Here, we report on studies of effective gain, IBF, and energy resolution in quadruple GEM detectors, and on strategies for minimizing IBF by optimizing the operating voltages of the individual GEM layers and the potential differences between different layers. These studies are performed as baseline measurements intended to aid in the optimization of the operating conditions of the GEMs of the sPHENIX TPC.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Commercial aluminum powders, Part I: Particle size characterization and slow heating rate thermal analysis.

We characterized nine commercial aluminum (Al) powders using several methods to measure particle characteristics and thermal analysis, with the goal to understand how these parameters influence energy release. Although it is well-known that lot-to-lot variations in commercial nanoparticles are common, the Al powders were more heterogeneous than anticipated – both with regards to particle size distributions and impurities. Manufacturer specifications – often quoted in the literature without confirmation – were not always accurate for the specific sample lots we investigated. In several cases, different conclusions could be drawn from individual particle size techniques; a combination of multiple techniques provides a clearer picture of the powder properties. Thorough characterization of Al powders is required prior to interpretation of experimental results from a variety of applications. In particular, previous studies have shown contradictory results on the influence of Al on detonation performance, perhaps partially due to insufficient characterization of the Al powders themselves.

36 MATERIALS SCIENCE↗

Modeling of the Passive Permeation of Mercury and Methylmercury Complexes Through a Bacterial Cytoplasmic Membrane

Cellular uptake and export are important steps in the biotransformation of mercury (Hg) by microorganisms. However, the mechanisms of transport across biological membranes remain unclear. Membrane-bound transporters are known to be relevant, but passive permeation may also be involved. Inorganic Hg II and methylmercury ([CH 3 Hg II ] + ) are commonly complexed with thiolate ligands. Here, we have performed extensive molecular dynamics simulations of the passive permeation of Hg II and [CH 3 Hg II ] + complexes with thiolate ligands through a model bacterial cytoplasmic membrane. Here, we find that the differences in free energy between the individual complexes in bulk water and at their most favorable position within the membrane are ~2 kcal mol -1 . We provide a detailed description of the molecular interactions that drive the membrane crossing process. Favorable interactions with carbonyl and tail groups of phospholipids stabilize Hg-containing solutes in the tail–head interface region of the membrane. The calculated permeability coefficients for the neutral compounds CH3S–HgII–SCH3 and CH3HgII–SCH3 are on the order of 10 -5 cm s -1 . Finally, we conclude that small, nonionized Hg-containing species can permeate readily through cytoplasmic membranes.

59 BASIC BIOLOGICAL SCIENCES↗

Effect of Interlayer Spacing on the Activity of Layered Manganese Oxide Bilayer Catalysts for the Oxygen Evolution Reaction

We investigated the dependence of the electrocatalytic activity for the oxygen evolution reaction (OER) on the interlayer distance of five compositionally distinct layered manganese oxide nanostructures. Each individual electrocatalyst was assembled with a different alkali metal intercalated between two nanosheets (NS) of manganese oxide to form a bilayer structure. Manganese oxide NS were synthesized via the exfoliation of a layered material, birnessite. Atomic force microscopy was used to determine the heights of the bilayer catalysts. The interlayer spacing of the supported bilayers positively correlates with the size of the alkali cation: NS/Cs+/NS > NS/Rb+/NS > NS/K+/NS > NS/Na+/NS > NS/Li+/NS. The thermodynamic origins of these bilayer heights were investigated using molecular dynamics simulations. The overpotential (η) for the OER correlates with the interlayer spacing; NS/Cs+/NS has the lowest η (0.45 V), while NS/Li+/NS exhibits the highest η (0.68 V) for OER at a current density of 1 mA/cm2. Kinetic parameters (η and Tafel slope) associated with NS/Cs+/NS for the OER were superior to that of the bulk birnessite phase, highlighting the structural uniqueness of these nanoscale assemblies.

36 MATERIALS SCIENCE↗

Bond-centric modular design of protein assemblies

Directional interactions that generate regular coordination geometries are a powerful means of guiding molecular and colloidal self-assembly, but implementing such high-level interactions with proteins remains challenging due to their complex shapes and intricate interface properties. Here we describe a modular approach to protein nanomaterial design inspired by the rich chemical diversity that can be generated from the small number of atomic valencies. We design protein building blocks using deep learning-based generative tools, incorporating regular coordination geometries and tailorable bonding interactions that enable the assembly of diverse closed and open architectures guided by simple geometric principles. Experimental characterization confirms the successful formation of more than 20 multicomponent polyhedral protein cages, two-dimensional arrays and three-dimensional protein lattices, with a high (10%–50%) success rate and electron microscopy data closely matching the corresponding design models. Due to modularity, individual building blocks can assemble with different partners to generate distinct regular assemblies, resulting in an economy of parts and enabling the construction of reconfigurable networks for designer nanomaterials.

Biomaterials – proteins↗

Layered structures of assembled imine-linked macrocycles and two-dimensional covalent organic frameworks give rise to prolonged exciton lifetimes

Ordered organic materials and assemblies have great potential to be tailored to have desirable properties for optoelectronic applications, such as long exciton lifetime and high directional exciton mobility. Framework materials, such as two-dimensional covalent organic frameworks (2D COFs), as well as their truncated macrocyclic analogues, are versatile platforms to organize functional aromatic systems into designed assemblies and robust materials. In this study we investigate the exciton dynamics in a 2D COF, its corresponding hexagonal macrocycle, and extended nanotubes comprised of stacked macrocycles. The excitonic behavior of these three systems provide an understanding of excitonic processes that occur in the plane of the covalently bonded 2D macromolecules and between layers of the nanotubes and 2D COF. The nanotube and analogous 2D COF exhibit longer excited-state lifetimes (~100 ps) compared to the individual, solvated macrocycles (<0.5 ps). These differences are attributed to the internal conversion facilitated by the internal motions of the imine linkages which are significantly reduced in the assembled macrocycles in the nanotube and 2D COF sheets in the layered structures. The exciton diffusion processes in the assembled nanotubes and 2D COF systems were characterized by the autocorrelations of the transition dipole moment of the excitons, giving the depolarization time constants for both systems to be ~1 ps. This work also reveals the anisotropic exciton dynamics related to the in-plane and inter-plane structural factors in these systems. These studies provide guidance for the design of future COF materials, where the longer excited state lifetimes imparted by assembly are beneficial for optoelectronic applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Interplay of point defects, extended defects, and carrier localization in the efficiency droop of InGaN quantum wells light-emitting diodes investigated using spatially resolved electroluminescence and photoluminescence

We perform both spatially resolved electroluminescence (SREL) as a function of injection current and spatially resolved photoluminescence (SRPL) as a function of excitation power on InGaN quantum well blue light-emitting diodes to investigate the underlying physics for the phenomenon of the external quantum efficiency (EQE) droop. SREL allows us to study two most commonly observed but distinctly different droop behaviors on a single device, minimizing the ambiguity trying to compare independently fabricated devices. Two representative devices are studied: one with macroscopic scale material non-uniformity, the other being macroscopically uniform, but both with microscopic scale fluctuations. We suggest that the EQE–current curve reflects the interplay of three effects: nonradiative recombination through point defects, carrier localization due to either In composition or well width fluctuation, and nonradiative recombination of the extended defects, which is common to various optoelectronic devices. By comparing SREL and SRPL, two very different excitation/detection modes, we show that individual singular sites exhibiting either particularly strong or weak emission in SRPL do not usually play any significant and direct role in the EQE droop. We introduce a two-level model that can capture the basic physical processes that dictate the EQE–current dependence and describe the whole operating range of the device from 0.01 to 100 A/cm{sup 2}.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Spin wave based parallel logic operations for binary data coded with domain walls

We numerically investigate the feasibility of spin wave (SW) based parallel logic operations, where the phase of SW packet (SWP) is exploited as a state variable and the phase shift caused by the interaction with domain wall (DW) is utilized as a logic inversion functionality. A designed functional element consists of parallel ferromagnetic nanowires (6 nm-thick, 36 nm-width, 5120 nm-length, and 200 nm separation) with the perpendicular magnetization and sub-μm scale overlaid conductors. The logic outputs for binary data, coded with the existence (“1”) or absence (“0”) of the DW, are inductively read out from interferometric aspect of the superposed SWPs, one of them propagating through the stored data area. A practical exclusive-or operation, based on 2π periodicity in the phase logic, is demonstrated for the individual nanowire with an order of different output voltage V{sub out}, depending on the logic output for the stored data. The inductive output from the two nanowires exhibits well defined three different signal levels, corresponding to the information distance (Hamming distance) between 2-bit data stored in the multiple nanowires.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Interference of probabilities in dynamics

A new class of dynamical systems with a preset type of interference of probabilities is introduced. It is obtained from the extension of the Madelung equation by replacing the quantum potential with a specially selected feedback from the Liouville equation. It has been proved that these systems are different from both Newtonian and quantum systems, but they can be useful for modeling spontaneous collective novelty phenomena when emerging outputs are qualitatively different from the weighted sum of individual inputs. Formation of language and fast decision-making process as potential applications of the probability interference is discussed.

36 MATERIALS SCIENCE↗

Structural phase transition of ternary dielectric SmGdO{sub 3}: Evidence from angle dispersive x-ray diffraction and Raman spectroscopic studies

High-pressure synchrotron based angle dispersive x-ray diffraction (ADXRD) studies were carried out on SmGdO{sub 3} (SGO) up to 25.7 GPa at room temperature. ADXRD results indicated a reversible pressure-induced phase transition from ambient monoclinic to hexagonal phase at ∼8.9 GPa. The observed pressure-volume data were fitted with the third order Birch-Murnaghan equation of state yielding zero pressure bulk modulus B{sub 0} = 132(22) and 177(9) GPa for monoclinic (B-type) and hexagonal (A-type) phases, respectively. Pressure dependent micro-Raman spectroscopy further confirmed the monoclinic to hexagonal phase transition at about 5.24 GPa. The mode Grüneisen parameters and pressure coefficients for different Raman modes corresponding to each individual phases of SGO were calculated using pressure dependent Raman mode analysis.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗