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At least 1,099 records · Page 61

The impact of nickel concentration and stacking fault energy on deformation mechanisms in high-purity austenitic Fe-Cr-Ni alloys

Understanding how composition affects deformation mechanisms in austenitic stainless steels is essential for developing accurate predictive models of stress-induced failures and stress corrosion cracking. Nickel (Ni), an element classified as a critical element, plays a crucial role in these processes. It is important to examine how Ni concentration influences stacking fault energy (SFE) and, consequently, the deformation mechanisms of austenitic stainless steels. However, in commercial stainless steels, the effects of other alloying elements and impurities can obscure Ni's role, complicating efforts to isolate its impact. Here, in this study, we use two high-purity Fe-Cr-Ni alloys to investigate how Ni concentration and SFE interact to alter deformation mechanisms and induce martensitic transformation. By combining in situ synchrotron X-ray diffraction (XRD) tensile testing and post-mortem electron microscopy with density functional theory simulations, we gain precise insights into these phenomena. We find that the Fe18Cr10Ni (wt%) alloy, with its low SFE, exhibits higher stacking fault probability, deformation-induced martensitic transformation, and a lesser increase in dislocation density with plastic strain. In contrast, the Fe18Cr14Ni (wt%) alloy, with its higher SFE, shows enhanced deformation twinning and greater dislocation density with increasing strain. These findings from high-purity ternary alloys provide valuable insights that can guide the search for alternative elements to replace Ni while achieving similar effects on phase stability and deformation behavior.

36 MATERIALS SCIENCE↗

GPU acceleration of rank-reduced coupled-cluster singles and doubles

Here, we have developed a graphical processing unit (GPU) accelerated implementation of our recently introduced rank-reduced coupled-cluster singles and doubles (RR-CCSD) method. RR-CCSD introduces a low-rank approximation of the doubles amplitudes. This is combined with a low-rank approximation of the electron repulsion integrals via Cholesky decomposition. The result of these two low-rank approximations is the replacement of the usual fourth-order CCSD tensors with products of second- and third-order tensors. In our implementation, only a single fourth-order tensor must be constructed as an intermediate during the solution of the amplitude equations. Owing in large part to the compression of the doubles amplitudes, the GPU-accelerated implementation shows excellent parallel efficiency (95% on eight GPUs). Our implementation can solve the RR-CCSD equations for up to 400 electrons and 1550 basis functions—roughly 50% larger than the largest canonical CCSD computations that have been performed on any hardware. In addition to increased scalability, the RR-CCSD computations are faster than the corresponding CCSD computations for all but the smallest molecules. We test the accuracy of RR-CCSD for a variety of chemical systems including up to 1000 basis functions and determine that accuracy to better than 0.1% error in the correlation energy can be achieved with roughly 95% compression of the ov space for the largest systems considered. We also demonstrate that conformational energies can be predicted to be within 0.1 kcal mol -1 with efficient compression applied to the wavefunction. Finally, we find that low-rank approximations of the CCSD doubles amplitudes used in the similarity transformation of the Hamiltonian prior to a conventional equation-of-motion CCSD computation will not introduce significant errors (on the order of a few hundredths of an electronvolt) into the resulting excitation energies.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

MELCOR Accident Progression and Source Term Demonstration Calculations for a FHR

MELCOR is an integrated thermal hydraulics, accident progression, and source term code for reactor safety analysis that has been developed at Sandia National Laboratories for the United States Nuclear Regulatory Commission (NRC) since the early 1980s. Though MELCOR originated as a light water reactor (LWR) code, development and modernization efforts have expanded its application scope to include non-LWR reactor concepts. Current MELCOR development efforts include providing the NRC with the analytical capabilities to support regulatory readiness for licensing non-LWR technologies under Strategy 2 of the NRC's near- term Implementation Action Plans. Beginning with the Next Generation Nuclear Project (NGNP), MELCOR has undergone a range of enhancements to provide analytical capabilities for modeling the spectrum of advanced non-LWR concepts. This report describes the generic plant model developed to demonstrate MELCOR capabilities to perform fluoride-salt-cooled high-temperature reactor (FHR) safety evaluations. The generic plant model is based on publicly-available FHR design information. For plant aspects (e.g., reactor building leak rate and details of the cover-gas system) that are not described in the FHR references, the analysts made assumptions needed to construct a MELCOR full-plant model. The FHR model uses a TRi-structural ISOtropic (TRISO)-particle fuel pebble-bed reactor with a primary system rejecting heat to two coiled tube air heat ex changers. Three passive direct reactor auxiliary cooling systems provide heat removal to supplement or replace the emergency secondary system heat removal during accident conditions. Surrounding the reactor vessel is a low volume reactor cavity that insulates the reactor with fire bricks and thick concrete walls. A refractory reactor liner system provides water cooling to reduce the concrete wall temperatures. Example calculations are performed to show the plant response and MELCOR capabilities to characterize a range of accident conditions. The accidents selected for evaluation consider a range of degraded and failed modes of operation for key safety functions providing reactivity control, the primary system decay heat removal and also a piping leak of the line to the coolant drain tank.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Enabling depth resolved temporal resolved soil microbial sampling with novel vadose zone diffusion sampler

To address the difficulty in Earth system science in making time-course measurements of molecular signatures in soil biochemistry, we developed a soil stake system to sample and replace a defined soil analog medium, connected through hydraulic connectivity via perforated casings and modular inserts. We deployed these stakes to a site in Prosser, WA and measured microbial colonization of sterile sand-clay inserts enriched with N-acetyl-glucosamine at different depths over spring and summer. DNA and RNA analyses revealed distinct microbial recruitment and activity patterns. Inserts showed lower microbial diversity but higher abundance of Proteobacteriota and Bacteriota compared to native soils, alongside seasonal shifts in taxonomic and functional profiles. The soil stake system offers a novel approach for studying microbial dynamics across temporal and spatial scales.

58 GEOSCIENCES↗

Architectural concepts and redundancy techniques in fault-tolerant computers

This paper presents a description of redundancy techniques employed in the design of fault-tolerant computers, and a discussion of the effects of functional requirements, technology constraints, and cost considerations which enter into the choice of these techniques. The STAR computer, developed at the Jet Propulsion Laboratory for long-duration planetary spacecraft missions, is discussed along with several later fault-tolerant computer designs. The class of computers described in this paper employs dynamic redundancy, i.e., the machine is divided into a set of submodules, each with standby spares; a special hard core monitor unit detects and diagnoses faults, and effects automated recovery by replacing failed parts.

Rennels, D. A.↗

Tuning 3-D Nanomaterial Architectures Using Atomic Layer Deposition to Direct Solution Synthesis

The ability to synthesize nanoarchitected materials with tunable geometries provides a means to control their functional properties, with applications in biological, environmental, and energy fields. To this end, various bottom-up and top-down synthesis processes have been developed. However, many of these processes require prepatterning or etching steps, making them challenging to scale-up to complex, nonplanar substrates. Furthermore, the ability to integrate nanomaterials into hierarchical arrays with precise control of feature spacing and orientation remains a challenge. One approach to overcome these patterning challenges is the use of surface modification layers to guide the resulting geometry of nanomaterial architectures grown from the substrate. A powerful strategy to accomplish this is what we will refer to as “surface-directed assembly,” where the resulting geometric parameters (feature size, shape, orientation) are predetermined by the initial surface layer. In particular, the use of Atomic Layer Deposition (ALD) to form a surface layer, followed by solution-based growth processes, has the ability to synthesize architected structures with tunable geometries on complex, nonplanar surfaces. Over the past decade, we have reported a series of studies where surface-directed assembly is used to synthesize ZnO nanowires (NWs) on top of a variety of substrates. In this case, a thin film of ZnO is deposited onto the substrate using ALD, which can guide the NW diameter, spacing, and angular orientation with respect to the substrate by controlling epitaxial relationships. Furthermore, we have shown that by depositing a submonolayer overcoat of a secondary material (e.g., amorphous TiO 2 ), nucleation sites are partially blocked, which can further tune the spacing between nanowires while minimizing changes to their other geometric properties. This approach can be used to generate multilevel hierarchical structures, such as hyperbranched NW arrays with tunable control of each level of hierarchy using ALD. Finally, we have demonstrated that the tunable control of geometric parameters can be scaled-up to curved, nonplanar substrates. This highlights the power of ALD to conformally and uniformly deposit the seed layers on complex substrates with subnanometer precision. To complement these seeded hydrothermal approaches, we expanded this strategy to include conversion chemistry of the initial ALD seed layers. For example, by replacing ZnO with Al 2 O 3 as the seed layer without changing the hydrothermal growth conditions, Al–Zn layered-double hydroxide nanosheets can be formed instead of nanowires. In another example of conversion chemistry, a solution anion-exchange process was used to incorporate sulfur into ALD metal oxide films. In both of these conversion processes, the properties of the initial ALD film enabled tuning of the resulting nanostructure geometry. In this Account, we describe the use of ALD to guide the growth of diverse nanomaterial systems, with tunable control over their geometry and composition. We further show how these approaches can be used to tune functional properties for a range of applications, including superomniphobic surfaces, antibiofouling coatings, and photocatalysis. In conclusion, we conclude with an outlook on how the combination of ALD and solution synthesis can enable future directions in scalable nanomanufacturing to overcome the limitations of traditional top-down and bottom-up approaches.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Accelerating gradient descent and Adam via fractional gradients

Here we propose a class of novel fractional-order optimization algorithms. We define a fractional-order gradient via the Caputo fractional derivatives that generalizes integer-order gradient. We refer it to as the Caputo fractional-based gradient, and develop an efficient implementation to compute it. A general class of fractional-order optimization methods is then obtained by replacing integer-order gradients with the Caputo fractional-based gradients. To give concrete algorithms, we consider gradient descent (GD) and Adam, and extend them to the Caputo fractional GD (CfGD) and the Caputo fractional Adam (CfAdam). We demonstrate the superiority of CfGD and CfAdam on several large scale optimization problems that arise from scientific machine learning applications, such as ill-conditioned least squares problem on real-world data and the training of neural networks involving non-convex objective functions. Numerical examples show that both CfGD and CfAdam result in acceleration over GD and Adam, respectively. We also derive error bounds of CfGD for quadratic functions, which further indicate that CfGD could mitigate the dependence on the condition number in the rate of convergence and results in significant acceleration over GD.

97 MATHEMATICS AND COMPUTING↗

CMB-PAInT: An inpainting tool for the cosmic microwave background

Abstract The presence of astrophysical emissions in microwave observations forces us to perform component separation to extract the Cosmic Microwave Background (CMB) signal. However, even in the most optimistic cases, there are still strongly contaminated regions, such as the Galactic plane or those with emission from extragalactic point sources, which require the use of a mask. Since many CMB analyses, especially the ones working in harmonic space, need the whole sky map, it is crucial to develop a reliable inpainting algorithm that replaces the values of the excluded pixels by others statistically compatible with the rest of the sky. This is especially important when working withQandUsky maps in order to obtainE- andB-mode maps which are free fromE-to-Bleakage. In this work we study a method based on Gaussian Constrained Realizations (GCR), that can deal with both intensity and polarization. Several tests have been performed to asses the validation of the method, including the study of the one-dimensional probability distribution function (1-PDF),E- andB-mode map reconstruction, and power spectra estimation. We have considered two scenarios for the input simulation: one case with only CMB signal and a second one including also Planck PR4 semi-realistic noise. Even if we are limited to low resolution maps, N side = 64 ifT,QandUare considered, we believe that this is a useful approach to be applied to future missions such as LiteBIRD, where the target are the largest scales.

Astronomy & Astrophysics↗

An extreme thermal cycling reliability test of ATLAS ITk Strips barrel modules

At the end of Run 3 of the Large Hadron Collider (LHC), the accelerator complex will be upgraded to the High-Luminosity LHC (HL-LHC) in order to increase the total amount of data provided to its experiments. To cope with the increased rates of data, radiation, and pileup, the ATLAS detector will undergo a substantial upgrade, including a replacement of the Inner Detector with a future Inner Tracker, called the ITk. The ITk will be composed of pixel and strip sub-detectors, where the strips portion will be composed of 17,888 silicon strip detector modules. During the HL-LHC running period, the ITk will be cooled and warmed a number of times from about -35°C to room temperature as part of the operational cycle, including warm-ups during yearly shutdowns. To ensure ITk Strips modules are functional after these expected temperature changes, and to ensure modules are mechanically robust, each module must undergo ten thermal cycles and pass a set of electrical and mechanical criteria before it is placed on a local support structure. This paper describes the thermal cycling Quality Control (QC) procedure, and results from the barrel pre-production phase (about 5% of the production volume). Additionally, in order to assess the headroom of the nominal QC procedure of 10 cycles and to ensure modules don't begin failing soon after, four representative ITk Strips barrel modules were thermally cycled 100 times — this study is also described.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

A low noise synthesizer for autotuning and performance testing of hydrogen masers

A low noise synthesizer has been developed for use in hydrogen maser autotuning and performance evaluation. This synthesizer replaces the frequency offset maser normally used for this purpose and allows the user to maintain all masers in the ensemble at the same frequency. The synthesizer design utilizes a quartz oscillator with a BVA resonator. The oscillator has a frequency offset of 5 X 10 to the minus 8 power. The BVA oscillator is phase-locked to a hydrogen maser by means of a high gain, high stability phase-locked loop, employing low noise multipliers as phase error amplifiers. A functional block diagram of the synthesizer and performance data will be presented.

Cloeren, J. M.↗

New progress of ranging technology at Wuhan Satellite Laser Ranging Station

A satellite laser ranging system with an accuracy of the level of centimeter has been successfully developed at the Institute of Seismology, State Seismological Bureau with the cooperation of the Institute of Geodesy and Geophysics, Chinese Academy of Science. With significant improvements on the base of the second generation SLR system developed in 1985, ranging accuracy of the new system has been upgraded from 15 cm to 3-4 cm. Measuring range has also been expanded, so that the ETALON satellite with an orbit height of 20,000 km launched by the former U.S.S.R. can now be tracked. Compared with the 2nd generation SLR system, the newly developed system has the following improvements. A Q modulated laser is replaced by a mode-locked YAG laser. The new device has a pulse width of 150 ps and a repetition rate of 1-4 pps. A quick response photomultiplier has been adopted as the receiver for echo; for example, the adoption of the MCP tube has obviously reduced the jitter error of the transit time and has improved the ranging accuracy. The whole system is controlled by an IBM PC/XT Computer to guide automatic tracking and measurement. It can carry out these functions for satellite orbit calculation, real-time tracking and adjusting, data acquisition and the preprocessed of observing data, etc. The automatization level and reliability of the observation have obviously improved.

Xia, Zhiz-Hong↗

Hypervolemia from Drinking Hyperhydration Solutions at Rest and Exercise

The mechanism of muscular fatigue from physical work and exercise (high metabolism) is not clear, but involves disturbances of muscle surface membrane excitation-contraction coupling from changes in sarcoplasmic reticulum Ca2+ release, cell H+ and Pi responses, and carbohydrate metabolism. Fatigue in people at rest (low metabolism) involves both psychological and physiological factors, probably in different proportions. One common factor appears to be the level and distribution of water and electrolytes within muscle cells and other vascular, interstitial, body fluid compartments. The vascular fluid volume, composed of plasma and red blood cells, is a primary regulatory factor for cardiovascular function; reduction of vascular volume (hypovolemia) and total body water (hypohydration) adversely affect exercise performance. Plasma volume and plasma ionic-osmotic constituent concentrations are also regulatory factors for body thermoregulation, which is often compromised from exercise induced hypovolemia and hypohydration. Rehydration of dehydrated people on earth is relatively easy with appropriate food (osmols), fluid, and a restful environment. But ad libitum drinking under stressful conditions; e.g., heat, exercise, or prior dehydration, results in involuntary dehydration defined as the delay in full fluid replacement (euhydration) during and following loss of body fluid. Astronauts, with their reduced total body water are euhydrated while in weightlessness, but become "dehydrated" during reentry and landing. Thus, people subjected to acute or chronic stress are probably somewhat "dehydrated" as well as fatigued. Many rehydration drinks are more concentrated (hypertonic-hyperosmotic) with respect to the normal plasma osmolality of 285 mOsm/kg H2O and more of the drink osmols are contributed by carbohydrates than by ionized substances. There have been few studies on the efficacy of various drink formulations for increasing body fluid compartment volumes, especially plasma volume, in rested hydrated subjects. Recent findings from our laboratory have indicated that drinks containing greater concentrations of ionized substances (Performance 1 and AstroAde) up to 157 mEq/L Na+ induced greater levels of hypervolemia in resting, moderately dehydrated men, and were also better than water for attenuating the characteristic hypovolemia during supine, submaximal, leg ergometer exercise.

Greenleaf, John E.↗

G(sup 4)FET Implementations of Some Logic Circuits

Some logic circuits have been built and demonstrated to work substantially as intended, all as part of a continuing effort to exploit the high degrees of design flexibility and functionality of the electronic devices known as G(sup 4)FETs and described below. These logic circuits are intended to serve as prototypes of more complex advanced programmable-logicdevice-type integrated circuits, including field-programmable gate arrays (FPGAs). In comparison with prior FPGAs, these advanced FPGAs could be much more efficient because the functionality of G(sup 4)FETs is such that fewer discrete components are needed to perform a given logic function in G(sup 4)FET circuitry than are needed perform the same logic function in conventional transistor-based circuitry. The underlying concept of using G(sup 4)FETs as building blocks of programmable logic circuitry was also described, from a different perspective, in G(sup 4)FETs as Universal and Programmable Logic Gates (NPO-41698), NASA Tech Briefs, Vol. 31, No. 7 (July 2007), page 44. A G(sup 4)FET can be characterized as an accumulation-mode silicon-on-insulator (SOI) metal oxide/semiconductor field-effect transistor (MOSFET) featuring two junction field-effect transistor (JFET) gates. The structure of a G(sup 4)FET (see Figure 1) is the same as that of a p-channel inversion-mode SOI MOSFET with two body contacts on each side of the channel. The top gate (G1), the substrate emulating a back gate (G2), and the junction gates (JG1 and JG2) can be biased independently of each other and, hence, each can be used to independently control some aspects of the conduction characteristics of the transistor. The independence of the actions of the four gates is what affords the enhanced functionality and design flexibility of G(sup 4)FETs. The present G(sup 4)FET logic circuits include an adjustable-threshold inverter, a real-time-reconfigurable logic gate, and a dynamic random-access memory (DRAM) cell (see Figure 2). The configuration of the adjustable-threshold inverter is similar to that of an ordinary complementary metal oxide semiconductor (CMOS) inverter except that an NMOSFET (a MOSFET having an n-doped channel and a p-doped Si substrate) is replaced by an n-channel G(sup 4)FET

Mojarradi, Mohammad↗

Assembly of catalytic complexes from randomized oligonucleotides

The early evolution of life relied on catalytic RNAs (ribozymes) for central functions. To test whether early catalysts could have assembled from multiple short nucleic acid fragments in random sequence environments, we performed an in vitro selection from a short RNA library in the presence of 256 different DNA 20-nucleotide oligomers. High-throughput sequencing and biochemical analysis showed that most of the selected 1331 RNA sequences required at least one DNA for activity. Representatives for four of six RNA clusters that depended on DNA cofactors were active even when the 256 DNAs were replaced by completely random DNA 20-nucleotide oligomers. The formation of these catalytic complexes and the recruitment of oligonucleotide cofactors from completely random libraries demonstrate an important principle for the emergence of the earliest oligonucleotide catalysts.

Xu Han↗

Unraveling Site Selective Magnetic Properties of Cobalt Sites in Critical Elements Lean RE(TM)5 Magnet Materials

We report here our discovery of crystallographic and interstitial sites and onsite electron correlation propelled intrinsic and derived permanent magnetic properties of critical elements lean RE(TM) 5 (RE = La, Ce and TM = Fe, Co) magnet materials. A full potential linearized augmented plane wave (FP-LAPW) method within the local density approximation (LDA) is used to investigate and analyze the electronic structure and magnetism of these RE(TM) 5 type structures. To better correlate the experimental results, the effective Coulomb (U) and exchange (J) interactions (Hubbard parameters) are crucial at the transition metal sites. Results show that the main propeller of magnetic anisotropy in these compounds is the cobalt atoms at the 2c sites not the 3g sites. This site-specific property and site preference energetics are used to replace 3g sites with non-critical elements such as iron that exhibits a larger magnetic moment. Based on this strategic replacement, we predict two new compounds that have a larger hardness parameter with a relatively large energy product due to the atomic dilution caused by interstitial addition of nitrogen in the compounds: CeCo 2 Fe 3 N 2 and LaCo 2 Fe 3 N 2 .

Rare-earths↗

Phase stability and coercivity in La 2 Fe 14 B magnet

Critical rare-earth free La 2 Fe 14 B (2:14:1) has the potential to be a gap permanent magnet. However, La 2 Fe 14 B decomposes into La, α-Fe, and La 4 Fe 4 phases below 1067 K. The phase stability and coercivity have been studied in La 2 Fe 14 B magnet using first principles DFT (density functional theory) calculation and micromagnetic simulation. For a perfect La 2 Fe 14 B cube (edge length of 256 nm) without any structural defects and soft magnetic secondary phases, the coercivity (8.5 kOe) is reduced to ~40% of its magnetocrystalline anisotropy field ( H A = 20 kOe). Further, the coercivity sharply reduces to 3.2 kOe upon forming a thin layer (2 nm) of α-Fe on the surface of the La 2 Fe 14 B cube particle. The DFT calculations indicate that a partial replacement of La by other rare-earth (RE) elements can enhance the structural stability of 2:14:1. The gains in cohesive energy are 0.75, 0.10, and 0.33 eV per formula unit in (La 0.5 RE 0.5 ) 2 Fe 14 B with RE = Ce, Pr, and Nd, respectively. Stabilizing the 2:14:1 structure and mitigating the formation of soft magnetic structural defects or impurity phases such as α-Fe is necessary to develop La 2 Fe 14 B based magnet, which can be moderately achieved via partial substitution of La by other rare earth elements such as Ce, Pr, and Nd.

36 MATERIALS SCIENCE↗

Development and Characterization of a Sustainable Bio-Polymer Concrete with a Low Carbon Footprint

Polymer concrete (PC) has been used to replace cement concrete when harsh service conditions exist. Polymers have a high carbon footprint when considering their life cycle analysis, and with increased climate change concerns and the need to reduce greenhouse gas emission, bio-based polymers could be used as a sustainable alternative binder to produce PC. This paper examines the development and characterization of a novel bio-polymer concrete (BPC) using bio-based polyurethane used as the binder in lieu of cement, modified with benzoic acid and carboxyl-functionalized multi-walled carbon nanotubes (MWCNTs). The mechanical performance, durability, microstructure, and chemical properties of BPC are investigated. Moreover, the effect of the addition of benzoic acid and MWCNTs on the properties of BPC is studied. The new BPC shows relatively low density, appreciable compressive strength between 20–30 MPa, good tensile strength of 4 MPa, and excellent durability resistance against aggressive environments. The new BPC has a low carbon footprint, 50% lower than ordinary Portland cement concrete, and can provide a sustainable concrete alternative in infrastructural applications.

36 MATERIALS SCIENCE↗

A new class of energy based control laws for revolute robot arms - Tracking control, robustness enhancement and adaptive control

A class of joint-level control laws for all-revolute robot arms is introduced. The analysis is similar to the recently proposed energy Liapunov function approach except that the closed-loop potential function is shaped in accordance with the underlying joint space topology. By using energy Liapunov functions with the modified potential energy, a much simpler analysis can be used to show closed-loop global asymptotic stability and local exponential stability. When Coulomb and viscous friction and model parameter errors are present, a sliding-mode-like modification of the control law is proposed to add a robustness-enhancing outer loop. Adaptive control is also addressed within the same framework. A linear-in-the-parameters formulation is adopted, and globally asymptotically stable adaptive control laws are derived by replacing the model parameters in the nonadaptive control laws by their estimates.

Wen, John T.↗