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DOE OSTI2022

Exploring Critical Synthetic Parameters for Nanoscale ε-Fe 2 O 3 and Their Influence on Magnetic Behaviors

An intermediate polymorph of iron oxide, ε-Fe 2 O 3 , has attracted significant attention due to its giant coercive field ( H c ) and potential applications in high-frequency millimeter-wave absorption and high-density magnetic recording. However, the fabrication of ε-Fe 2 O 3 with high phase purity is still a challenge due to complicated synthetic procedures and a large variety of reaction parameters. In this study, we have identified critical reaction parameters to improve the phase purity of ε-Fe 2 O 3 , and the effects of all possible reaction parameters have been tested through systematic studies. A combination of structural and magnetic characterization techniques provides us with an accurate and reliable phase purity analysis of the ε-Fe 2 O 3 phase. Specifically, we observed that (1) the reaction temperature and time and (2) the addition of Ba are critical parameters to improve the phase purity. We identified the optimal conditions that maximize the coercivity and phase purity, giving insight into the effects of each parameter on the γ- to ε- to α-phase-transition pathway. We obtained nearly single-phase ε-Fe 2 O 3 (~87 wt % with ~13 wt % α-phase) with a large coercivity of H c = 20.6 kOe, enabling us to obtain pure ε-Fe 2 O 3 by a simple magnetic separation protocol, and tuned the H c of the ε-Fe 2 O 3 nanoparticles in the range of 4.0–20.6 kOe by controlling the reaction parameters. Furthermore, the structural properties of the resulting ε-Fe 2 O 3 nanoparticles are confirmed by characterizing their chemical and magnetic properties using X-ray absorption spectroscopy and X-ray magnetic circular dichroism measurements.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Networked Microgrid Energy Management Considering Ownership and Control Structures: A Comparison

With the growing deployment of microgrids, networked microgrids have emerged for their additional advantages of economy, reliability and resilience by coordinating the operation of multiple microgrids. As microgrids are operated with different ownership, objectives and functionalities, the formed networked microgrids show characteristics of mixed ownership, inconsistent objectives and various functionalities. To enable the coordinated operation of networked microgrids, three control structures, i.e., centralized, distributed and decentralized, have been constructed in the literature. However, the data sharing enabling these different paradigms and the resulted value propositions are not well defined, leading to poor resource management and resilience, etc. To solve this issue, a complete comparison of networked microgrid energy management under centralized, distributed and decentralized structures are performed. As a novel contribution, the required minimum data exchange of networked microgrid energy management under three control structures are identified, respectively. The value propositions are calculated and compared against each other by the results of case studies.

control structures↗

DOE OSTI2022

Asynchronous Reciprocal Coupling of Martini 2.2 Coarse-Grained and CHARMM36 All-Atom Simulations in an Automated Multiscale Framework

The appeal of multiscale modeling approaches is predicated on the promise of combinatorial synergy. However, this promise can only be realized when distinct scales are combined with reciprocal consistency. Here, we consider multiscale molecular dynamics (MD) simulations that combine the accuracy and macromolecular flexibility accessible to fixed-charge all-atom (AA) representations with the sampling speed accessible to reductive, coarse-grained (CG) representations. AA-to-CG conversions are relatively straightforward because deterministic routines with unique outcomes are achievable. Conversely, CG-to-AA conversions have many solutions due to a surge in the number of degrees of freedom. While automated tools for biomolecular CG-to-AA transformation exist, we find that one popular option, called Backward, is prone to stochastic failure and the AA models that it does generate frequently have compromised protein structure and incorrect stereochemistry. Although these shortcomings can likely be circumvented by human intervention in isolated instances, automated multiscale coupling requires reliable and robust scale conversion. In this work, we detail an extension to Multiscale Machine-learned Modeling Infrastructure (MuMMI), including an improved CG-to-AA conversion tool called sinceCG. This tool is reliable (~98% weakly correlated repeat success rate), automatable (no unrecoverable hangs), and yields AA models that generally preserve protein secondary structure and maintain correct stereochemistry. We describe how the MuMMI framework identifies CG system configurations of interest, converts them to AA representations, and simulates them at the AA scale while on-the-fly analyses provide feedback to update CG parameters. Application to systems containing the peripheral membrane protein RAS and proximal components of RAF kinase on complex eight-component lipid bilayers with ~1.5 million atoms is discussed in the context of MuMMI.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Magnetism in EuAlSi and the Eu 1−𝑥 ⁢Sr 𝑥 ⁢ AlSi solid solution solid solution

The magnetic properties of EuAlSi, a compound comprising a honeycomb lattice of Al/Si atoms and a triangular lattice of Eu atoms, are presented. By means of single-crystal x-ray diffraction, we find that EuAlSi crystallizes in an AlB 2 -type structure with space group 𝑃⁢6/mmm and unit cell parameters 𝑎 = 4.2229⁢ (10) ⁢Å and 𝑐 = 4.5268 ⁢(12)⁢ Å. Our magnetic measurements indicate that EuAlSi is a soft ferromagnetic material with 𝑇 Curie = 25.8 K. The susceptibility follows the Curie-Weiss law at high temperatures, which allowed us to determine the paramagnetic Curie temperature 𝜃 𝑃 = 36.2 ⁢(1) ⁢K and an effective magnetic moment 𝜇 eff = 8.07 ⁢(1)⁢ µ 𝐵 /Eu. This value is in agreement with the theoretical value of 7.9 µ 𝐵 for Eu 2+ free ion. Moreover, we have prepared the Eu 1−𝑥 ⁢Sr 𝑥 ⁢ AlSi solid solution, where the atoms in the triangular lattice were systematically exchanged, in order to study the evolution of the collective quantum properties from the ferromagnetic EuAlSi toward the superconducting SrAlSi. Across the Eu 1−𝑥 ⁢Sr 𝑥 AlSi solid solution, the unit cell parameters change linearly, following Vegard’s law, and making the system reliable for studying composition dependence of the interplay between the crystal structure and physical properties. As the Sr content increases, i.e., 𝑥 increases, we note a consistent reduction of 𝜇 eff and 𝑇 Curie . Long-range magnetic order in Eu 1−𝑥 ⁢Sr 𝑥 ⁢ AlSi persists up to 𝑥 = 0.95, whereas superconductivity is only observed for samples with 𝑥 > 0.97.

Walicka, Dorota I. [University of Geneva (Switzerl↗

NASA NTRSDate not supplied

Comparison of a Probabilistic TID Hardness Assurance Method to Military Standards

The rapid evolution of electronics has heralded countless benefits to humanity, enabling increases in computing power while decreasing costs. However, the constantly changing semiconductor device landscape proves to be an immense challenge for the reliability community, especially for those concerned with radiation effects on microelectronics. Changes in device manufacturing, from device structure to processing steps, may and often do change the way the device responds to radiation. While radiation hardened parts are not as much of a reliability concern, they also lag behind commercial off-the-shelf, or COTS, parts in terms of computing capabilities, some by over a decade. Many missions may have no choice but to utilize COTS. As such, these missions need to ensure their parts are reliable in the face of total ionizing dose (TID). However, part and testing facility costs limit the amount of testing possible.

Chloe Champagne↗

NASA NTRS2010

Experimental Creep Life Assessment for the Advanced Stirling Convertor Heater Head

The United States Department of Energy is planning to develop the Advanced Stirling Radioisotope Generator (ASRG) for the National Aeronautics and Space Administration (NASA) for potential use on future space missions. The ASRG provides substantial efficiency and specific power improvements over radioisotope power systems of heritage designs. The ASRG would use General Purpose Heat Source modules as energy sources and the free-piston Advanced Stirling Convertor (ASC) to convert heat into electrical energy. Lockheed Martin Corporation of Valley Forge, Pennsylvania, is integrating the ASRG systems, and Sunpower, Inc., of Athens, Ohio, is designing and building the ASC. NASA Glenn Research Center of Cleveland, Ohio, manages the Sunpower contract and provides technology development in several areas for the ASC. One area is reliability assessment for the ASC heater head, a critical pressure vessel within which heat is converted into mechanical oscillation of a displacer piston. For high system efficiency, the ASC heater head operates at very high temperature (850 C) and therefore is fabricated from an advanced heat-resistant nickel-based superalloy Microcast MarM-247. Since use of MarM-247 in a thin-walled pressure vessel is atypical, much effort is required to assure that the system will operate reliably for its design life of 17 years. One life-limiting structural response for this application is creep; creep deformation is the accumulation of time-dependent inelastic strain under sustained loading over time. If allowed to progress, the deformation eventually results in creep rupture. Since creep material properties are not available in the open literature, a detailed creep life assessment of the ASC heater head effort is underway. This paper presents an overview of that creep life assessment approach, including the reliability-based creep criteria developed from coupon testing, and the associated heater head deterministic and probabilistic analyses. The approach also includes direct benchmark experimental creep assessment. This element provides high-fidelity creep testing of prototypical heater head test articles to investigate the relevant material issues and multiaxial stress state. Benchmark testing provides required data to evaluate the complex life assessment methodology and to validate that analysis. Results from current benchmark heater head tests and newly developed experimental methods are presented. In the concluding remarks, the test results are shown to compare favorably with the creep strain predictions and are the first experimental evidence for a robust ASC heater head creep life.

Krause, David L.↗

NASA NTRS1976

A reliability-based cost effective fail-safe design procedure

The authors have developed a methodology for cost-effective fatigue design of structures subject to random fatigue loading. A stochastic model for fatigue crack propagation under random loading has been discussed. Fracture mechanics is then used to estimate the parameters of the model and the residual strength of structures with cracks. The stochastic model and residual strength variations have been used to develop procedures for estimating the probability of failure and its changes with inspection frequency. This information on reliability is then used to construct an objective function in terms of either a total weight function or cost function. A procedure for selecting the design variables, subject to constraints, by optimizing the objective function has been illustrated by examples. In particular, optimum design of stiffened panel has been discussed.

Hanagud, S.↗

DOE OSTI2025

Spotlight: efficient automated global optimization in rietveld analysis of diffraction data

Performing reliable Rietveld analysis on tens or hundreds of powder diffraction datasets from parametric or time-resolved experiments often poses a bottleneck in extracting meaningful results from the data. While automated analysis of data has recently been demonstrated, high temperature annealing studies, during which phase transformations occur and lattice parameters may change due to repartitioning of elements, are prime examples where automation by a simple phase identification from a database of room temperature structures or automation by sequential refinements is likely to fail. To enable reliable, efficient, automated Rietveld analysis, we present a Python package named Spotlight , building on established Rietveld packages such as MAUD, GSAS , or GSAS-II , which extends the refinement of best fit parameters to a global optimization using an ensemble of optimizers leveraging hierarchical parallel execution on high-performance computing clusters. Spotlight further enables the efficient design of refinement plans through the iterative automated machine-learning of a surrogate for the refinement on which the global optimizations are performed until results from the surrogate converge to the response surface data. We demonstrate Spotlight with the analysis of uranium molybdenum and Ti–6Al–4V datasets, as well as in two open-source tutorials analyzing aluminium oxide and lead sulphate.

36 MATERIALS SCIENCE↗

DOE OSTI2018

Pattern-based Modeling of High-Performance Computing Resilience

With the growing scale and complexity of high-performance computing (HPC) systems, resilience solutions that ensure continuity of service despite frequent errors and component failures must be methodically designed to balance the reliability requirements with the overheads to performance and power. Design patterns enable a structured approach to the development of resilience solutions, providing hardware and software designers with the building block elements for the rapid development of novel solutions and for adapting existing technologies for emerging, extreme-scale HPC environments. In this paper, we develop analytical models that enable designers to evaluate the reliability and performance characteristics of the design patterns. These models are particularly useful in building a unified framework that analyzes and compares various resilience solutions built using a combination of patterns.

Hukerikar, Saurabh↗

DOE OSTI2019

Structure retrieval from four-dimensional scanning transmission electron microscopy: Statistical analysis of potential pitfalls in high-dimensional data

Four-dimensional (4D) scanning transmission electron microscopy is one of the most rapidly growing modes of electron microscopy imaging. The advent of fast pixelated cameras and the associated data infrastructure have greatly accelerated this process. Yet conversion of the 4D datasets into physically meaningful structure images in real space remains an open issue. In this work, we demonstrate that it is possible to systematically create filters that will affect the apparent resolution or even qualitative features of the real-space structure image, reconstructing artificially generated patterns. As initial efforts, we explore statistical model selection algorithms, aiming for robustness and reliability of estimated filters. This statistical model selection analysis demonstrates the need for regularization and cross validation of inversion methods to robustly recover structure from high-dimensional diffraction datasets.

36 MATERIALS SCIENCE↗

DOE OSTI2016

WE-H-207A-01: Computational Evaluation of High-Resolution 18F Positron Imaging Using Radioluminescence Microscopy with Lu2O3: Eu Thin-Film Scintillator

Purpose: Radioluminescence microscopy, an emerging and powerful tool for high resolution beta imaging, has been applied to molecular imaging of cellular metabolism to understand tumor biology. A novel thin-film (10 µm thickness) scintillator made of Lu{sub 2}O{sub 3}: Eu has been developed to enhance the system performance. However the advances of radioluminescence imaging with Lu{sub 2}O{sub 3}scintillator compared with that using conventional scintillator have not been explored theoretically to date. To validate the advantages of the thin-film scintillator, this study uses a novel computational simulation framework to evaluate the performance of radioluminescence microscopy using both conventional and thin-film scintillators. Methods: Numerical models for different stages of positron imaging are established. Positron from {sup 18}F passing through the scintillator and its neighbor structures are modeled by Monte-Carlo simulation using Geant4. The propagation and focus of photons by the microscope are modeled by convolution with a depth-varying point spread function generated by the Gibson-Lanni model. Photons focused on the detector plane are then captured and converted into electronic signals by an electron multiplication (EM) CCD camera, which is described by a photosensor model considering various noises and charge amplification. Results: The performance metrics of radioluminescence imaging with a thin-film Lu{sub 2}O{sub 3} and conventional CdWO{sub 4} scintillator are compared, including spatial resolution, sensitivity, positron track area and intensity. The spatial resolution of Lu{sub 2}O{sub 3} system can achieve 10 µm maximally, a 12 µm enhancement from that obtained from CdWO{sub 4} system. Meanwhile, the system with Lu{sub 2}O{sub 3} scintillator can provide a higher mean sensitivity: 40% compared with that (21.5%) obtained from CdWO{sub 4} system. Moreover, the simulation results are in good agreement with previous experimental measurements. Conclusion: This study provides a new theoretical understanding of our imaging system and has the potential to promote the development of radioluminescence microscopy for more reliable and robust application on the functional imaging of delicate biological structures. The authors acknowledge funding from NIH grant R01CA186275 and SBIR grant 1R43GM110888-01.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2019

Fracture Toughness Evaluation for Spent Nuclear Fuel Clad Systems Using Spiral Notch Torsion Fracture Toughness Test

Many radioactive materials within the nuclear fuel cycle present a significant hazard. Such materials include spent nuclear fuel, high-level waste, legacy waste and other nuclear materials. These materials are often held in long-term storage as an interim stage within their lifecycle, including reuse or disposal. Safety and security of spent nuclear fuel (SNF) interim storage installations and follow-on SNF transportations to its final repository sites are very important, due to a great concentration of fission products, actinides and activation products. Fracture mechanics approach in applying to SNF system reliability investigation, especially for the high burn up (HBU) SNF, during SNF long term dry storage or SNF transportation is necessary due to the inherited flaws and inhomogeneity structures existed in a SNF system from the reactor operation. For instance, such as hydride and oxide formation, surface flaw induced by SNF assembly contact interactions, or internal flaws induced by pellet-clad mechanical interaction (PCMI). However, none of the existing fracture toughness data deal with fuel cladding specific geometry or SNF material conditions, such as cladding structure with the segment fuel pellets configuration and the PCMI mechanism. Consequently, the application of existing fracture toughness data to SNF system reliability investigation can be error prone; thus, the development of an industry-wide consensus fracture mechanics approach is needed. The objective of this research is to develop an in-situ fracture mechanics testing protocol, including the associated analytical procedure, that is suitable for evaluating the SNF fracture toughness. Fracture toughness data was obtained under quasi-static fracture loading using Oak Ridge National Laboratory (ORNL) developed Spiral Notch Torsion Test (SNTT) technology carried out on a biaxial tension/torsion tester. These data will be used to support SNF reliability investigation during long-tern SNF dry storage stage or in the follow-on SNF system transport to the final repository sites. SNTT has been a recent breakthrough in measuring fracture toughness for different materials, including metals, ceramics, concrete and polymers composites. Due to its high geometry constraint and unique loading condition, SNTT can be used to measure the fracture toughness with smaller specimens without concern of size effects. The application of SNTT to brittle materials has been proved to be successful. The micro-cracks induced by original notches in brittle materials could ensure crack growth in SNTT samples. Therefore, no fatigue pre cracks are needed for brittle materials specimens. The application of SNTT to the ductile material to generate valid toughness data will require a test sample with sufficient pre-crack length to increase the sample localized constraint at crack front. Fatigue pre-crack growth techniques with the associated compliance function estimated was developed for estimating the crack penetration depth to monitor the fatigue crack growth evolution. In order to extend SNTT approach to a thin shell cladding structure material, a new testing protocol and the associated analytical procedure for estimating the SNF fracture toughness was developed. The detailed SNTT approach and its estimated fracture toughness for the Zr-4 cladding structure with segment alumina inserts are presented in this report. The SNTT test results indicate that SNTT method is a reliable test approach with good repeatability in applying to Zr-4 cladding material. For the medium and the short crack length, the estimate J Q upon fracture for the baseline Zr-4 cladding is at 285.7 lb/in with 2-sigma uncertainty of 18.59 lb/in., and the associated K Q is at 61.4 Ksi√in. For a long crack length, the crack initialization orientation is apparently deviated from the principle tensile stress contour – 45° spiral crack front (i.e., Mode I + Mode III failure mechanism); and the estimated J Q is at 108 lb/in., the associated K Q is at 37.7 Ksi√in. The estimate Mode I J Q (along the 45° pitch principle tensile stress contour) is at 200 lb/in.; which indicate a significant reduction in the fracture toughness in a tubing structure under mixed mode loading condition, Mode I + Mode III, compared to that of Mode I (tensile stress dominated) alone.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2015

Analysis of rapidly synthesized guest-filled porous complexes with synchrotron radiation: practical guidelines for the crystalline sponge method

This report describes complete practical guidelines and insights for the crystalline sponge method, which have been derived through the first use of synchrotron radiation on these systems, and includes a procedure for faster synthesis of the sponges. These guidelines will be applicable to crystal sponge data collected at synchrotrons or in-house facilities, and will allow researchers to obtain reliable high-quality data and construct chemically and physically sensible models for guest structural determination. A detailed set of synthetic and crystallographic guidelines for the crystalline sponge method based upon the analysis of expediently synthesized crystal sponges using third-generation synchrotron radiation are reported. The procedure for the synthesis of the zinc-based metal–organic framework used in initial crystal sponge reports has been modified to yield competent crystals in 3 days instead of 2 weeks. These crystal sponges were tested on some small molecules, with two being unexpectedly difficult cases for analysis with in-house diffractometers in regard to data quality and proper space-group determination. These issues were easily resolved by the use of synchrotron radiation using data-collection times of less than an hour. One of these guests induced a single-crystal-to-single-crystal transformation to create a larger unit cell with over 500 non-H atoms in the asymmetric unit. This led to a non-trivial refinement scenario that afforded the best Flack x absolute stereochemical determination parameter to date for these systems. The structures did not require the use of PLATON/SQUEEZE or other solvent-masking programs, and are the highest-quality crystalline sponge systems reported to date where the results are strongly supported by the data. A set of guidelines for the entire crystallographic process were developed through these studies. In particular, the refinement guidelines include strategies to refine the host framework, locate guests and determine occupancies, discussion of the proper use of geometric and anisotropic displacement parameter restraints and constraints, and whether to perform solvent squeezing/masking. The single-crystal-to-single-crystal transformation process for the crystal sponges is also discussed. The presented general guidelines will be invaluable for researchers interested in using the crystalline sponge method at in-house diffraction or synchrotron facilities, will facilitate the collection and analysis of reliable high-quality data, and will allow construction of chemically and physically sensible models for guest structural determination.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2025

The SRG/eROSITA All-Sky Survey: Constraints on the structure growth from cluster number counts

Recent advancements in methods used in wide-area surveys have demonstrated the reliability of the number density of galaxy clusters as a viable tool for precision cosmology. Beyond testing the current cosmological paradigm, cluster number counts can also be used to investigate the discrepancies currently affecting cosmological measurements. In particular, cosmological studies based on cosmic shear and other large-scale structure probes routinely find a value for the amplitude of the fluctuations in the universe S 8 = σ 8 (Ω m /0.3) 0.5 smaller than the one inferred from the primary cosmic microwave background. In this work, we investigate this tension by measuring structure evolution across cosmic time as probed by the number counts of massive halos with the first SRG/eROSITA All-Sky Survey cluster catalog in the western Galactic hemisphere, complemented with the overlapping Dark Energy Survey Year-3, Kilo-Degree Survey, and Hyper Suprime-Cam data for weak lensing mass calibration, by implementing two different parameterizations and a model-agnostic method. In the first model, we measured the cosmic linear growth index as γ = 1.19 ± 0.21, which is in tension with the standard value of γ = 0.55 but in good statistical agreement with other large-scale structure probes. The second model is a phenomenological scenario in which we rescale the linear matter power spectrum at low redshift to investigate a potential reduction of structure formation, and it provided similar results. Finally, in a third strategy, we considered a standard ΛCDM cosmology, but we separated the cluster catalog into five redshift bins, measuring the cosmological parameters in each and inferring the evolution of the structure formation, finding hints of a reduction. Interestingly, the S 8 value inferred from the number counts of the cluster eRASS1 when we add a degree of freedom to the matter power spectrum recovers the value inferred by cosmic shear studies. The observed reduction in the growth rate or systematic uncertainties associated with various measurements may account for the discrepancy in the S 8 values suggested between cosmic shear probes and eROSITA cluster number counts and Planck CMB measurements.

cosmological parameters↗

NASA NTRS1986

Software testing - A way to improve software reliability

Various software testing techniques are described. The techniques are classified as dynamic or static, structural or functional, and manual or automated. The objects tested include the elements designed during the development of the software, such as codes, data structures, and requirements. Testing techniques and procedures applicable to each phase of software development are examined; the development phases are: software requirements analysis, preliminary design, detailed design, coding, testing, and operation and maintenance. The characteristics of a future software engineering environment for software testing and validation are discussed.

Mahindru, Andy↗

DOE OSTI2015

Anomalous breakdown of Bloch's rule in the Mott-Hubbard insulator MnTe 2

Here, we reinvestigate the pressure dependence of the crystal structure and antiferromagnetic phase transition in MnTe 2 using the rigorous and reliable tool of high-pressure neutron powder diffraction. First-principles density functional theory calculations are carried out in order to gain microscopic insight. The measured N eel temperature of MnTe 2 is found to show unusually large pressure dependence of 12 K GPa –1 . This gives rise to a large violation of Bloch s rule given by α = d log T N /d log V = –10/3 ≈ –3.3, to an value of –6.0 ± 0.1 for MnTe 2 . The ab initio calculation of the electronic structure and the magnetic exchange interactions in MnTe 2 for the measured crystal structures at different pressures indicates the pressure dependence of the Neel temperature α is –5.61, in close agreement with experimental findings. The microscopic origin of this behavior turns out to be dictated by the distance dependence of the cation-anion hopping interaction strength.

36 MATERIALS SCIENCE↗

DOE OSTI2015

The electronic states of TeH{sup +}: A theoretical contribution

This work reports the first theoretical characterization of a manifold of electronic states of the as yet experimentally unknown monotellurium monohydride cation, TeH{sup +}. Both Λ + S and Ω representations were described showing the twelve states correlating with the three lowest (Λ + S) dissociation channels, and the twenty five states associated with the five lowest Ω channels. The X {sup 3}Σ{sup −} state is split into X{sub 1} 0{sup +} and X{sub 2} 1 separated by 1049 cm{sup −1}; they are followed by the states a 2 (a {sup 1}Δ) and b 0{sup +} (b {sup 1}Σ{sup +}) higher in energy by 8554 and 17 383 cm{sup −1}, respectively. These states can accommodate several vibrational energy levels. The potential energy curves of the Ω states arising from the bound A {sup 3}Π, the weakly bound {sup 1}Π, and the repulsive {sup 5}Σ{sup −} states have a complex structure as shown by the very close avoided crossings just above ∼30 000 cm{sup −1}. In particular, a double minima potential results for the state A{sub 1} 2 that in principle could be probed experimentally through the A{sub 1} 2–X{sub 2} 1 system transitions. The states A{sub 2} 1, b 0{sup +}, and A{sub 4} 0{sup +} offer possible routes to experimental investigations involving the ground state X{sub 1} 0{sup +}. Higher energy states are very dense and mostly repulsive. The high-level of the electronic structure calculations, by providing a global view of the electronic states and reliable spectroscopic parameters, is expected to further guide and motivate experimental studies on this species. Additional discussions on dipole and transition dipole moments, transition probabilities, radiative lifetimes, and a simulation of the single ionization spectrum complement the characterization of this system.

74 ATOMIC AND MOLECULAR PHYSICS↗

NASA NTRS2011

Reliability-Based Design Optimization of a Composite Airframe Component

A stochastic optimization methodology (SDO) has been developed to design airframe structural components made of metallic and composite materials. The design method accommodates uncertainties in load, strength, and material properties that are defined by distribution functions with mean values and standard deviations. A response parameter, like a failure mode, has become a function of reliability. The primitive variables like thermomechanical loads, material properties, and failure theories, as well as variables like depth of beam or thickness of a membrane, are considered random parameters with specified distribution functions defined by mean values and standard deviations.

Pai, Shantaram S.↗