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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 91 records · Page 5
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Reliable density functional calculations for the electronic structure of thermoelectric material ZnSb

In this paper, we present the results of systematic test calculations for the electronic structure of thermoelectric material ZnSb using a first-principles full-potential all electron computational method. We used a linear combination of atomic orbitals (LACO) formalism, based on density functional theory (DFT). The exchange-correlation interaction potential of the many electron system was described by using a generalized gradient approximation (GGA). We compared the calculated indirect and direct band gaps as well as the effective masses of holes and electrons in ZnSb with experimental measurement results. The calculated indirect band gap of ZnSb is 0.56 eV, which agrees very well with the experimentally measured values of 0.50 eV ~ 0.61 eV. The calculated direct band gap at X point is 0.89 eV. The calculated effective masses of electrons and holes in ZnSb also agree with experimental data. The systematical test calculations as well as the comparisons of the calculated results with experimental measurements show that the obtained electronic structure of ZnSb would be reliable. We did not observe a major deficiency of the first-principles DFT calculation for the electronic structure of ZnSb, using full-potential all electron LACO method. The reported electronic structure of single crystal ZnSb from this work may provide a fundamental knowledge base for further research and applications for this important thermoelectric material.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Estimation of the efficiency of the introduction of a porous layer into a silicon-on-sapphire structure substrate to enhance the reliability of devices under irradiation

We investigate the efficiency of the introduction of a porous layer into the substrate of a silicon-onsapphire structure by the implantation of He ions to enhance the radiation resistance of devices. The properties of the introduced layer and its parameters affecting the concentration of minority charge carriers generated by irradiation are analyzed. The reported results of the analysis and calculations can be used to optimize He-ion implantation conditions during the formation of a porous layer.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Evaluation of the Reconstruction Accuracy of the Ultrasound Model–Based Image Reconstruction (U-MBIR) Method for Concrete to Optimize Damage Detection

Reinforced concrete is a critical structural material used to construct nuclear power plants (NPPs). As such, its safety and performance must be thoroughly examined throughout the life cycle of the NPP infrastructure system. Ultrasonic measurements have been an industry standard for both surface and subsurface inspections. To support the development of these techniques, Oak Ridge National Laboratory (ORNL) has researched and developed advanced image reconstruction algorithms to capture internal damage. The results and discussion presented herein summarize the current state of the ultrasonic model–based iterative reconstruction (U-MBIR) algorithm developed at ORNL. In the work documented in this report, the U-MBIR methodology was applied to four sets of ultrasonic data collected from concrete specimens. The results demonstrate that the U-MBIR algorithm can successfully detect defects within the four concrete samples. The reconstruction images help identify the specimen thickness, regions of delamination, and location of rebar embedded within the concrete. The reconstruction images allow engineers and technicians to characterize the internal defects within concrete specimens and structural members. Ultimately, this knowledge can guide engineers in making informed decisions regarding the performance, safety, and reliability of structural materials (i.e., reinforced concrete) throughout the life cycle of NPPs.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2015

Comparative study of local atomic structures in Zr{sub 2}Cu{sub x}Ni{sub 1−x} (x = 0, 0.5, 1) metallic glasses

Extensive analysis has been performed to understand the key structural motifs accounting for the difference in glass forming ability in the Zr-Cu and Zr-Ni binary alloy systems. Here, the reliable atomic structure models of Zr{sub 2}Cu{sub x}Ni{sub 1−x} (x = 0, 0.5, 1) are constructed using the combination of X-ray diffraction experiments, ab initio molecular dynamics simulations and a constrained reverse Monte Carlo method. We observe a systematic variation of the interatomic distance of different atomic pairs with respect to the alloy composition. The ideal icosahedral content in all samples is limited, despite the high content of five-fold symmetry motifs. We also demonstrate that the population of Z-clusters in Zr{sub 2}Cu glass is much higher than that in the Zr{sub 2}Ni and Zr{sub 2}Cu{sub 0.5}Ni{sub 0.5} samples. And Z12 〈0, 0, 12, 0〉 Voronoi polyhedra clusters prefer to form around Cu atoms, while Ni-centered clusters are more like Z11 〈0, 2, 8, 1〉 clusters, which is less energetically stable compared to Z12 clusters. These two different structural properties may account for the higher glass forming ability of Zr{sub 2}Cu alloy than that of Zr{sub 2}Ni alloy.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Thermodynamics of Metal Nanoparticles: Energies and Enthalpies of Formation of Magnesium Clusters and Nanoparticles as Large as 1.3 nm

The major obstacle that prevents reliable electronic structure studies of nanoparticles is the rapid increasing computational cost for benchmark calculations using coupled-cluster methods. We show that a CCSD(T) scheme with an MP2/CBS correction can reproduce accurate cohesive energies for magnesium clusters, and this scheme is much less computationally demanding than other reliable methods, so it is applied to Mg n with n up to 19, which enters the realm of nanoparticles. (The diameters of all Mg clusters n ≥ 11 are >1 nm). With the extended benchmark data, we validate exchange–correlation functionals into the nanoparticle regime and use the two best-validated functionals to calculate the enthalpy of formation of Mg 28 , with a diameter of 1.30 nm. We also calculated the enthalpy of formation of all Mg clusters and nanoparticles from Mg 2 to Mg 19 . This kind of reliable thermodynamic data on size-selected metal nanoparticles has been hard to come by, either experimentally or theoretically, but it is badly needed to support applications in catalysis, electrochemistry, and other technologies.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Structural Testing of the Blade Reliability Collaborative Effect of Defect Wind Turbine Blades

Two 8.3-meter (m) wind turbine blades intentionally constructed with manufacturing flaws were tested to failure at the National Wind Technology Center (NWTC) at the National Renewable Energy Laboratory (NREL) south of Boulder, Colorado. Two blades were tested; one blade was manufactured with a fiberglass spar cap and the second blade was manufactured with a carbon fiber spar cap. Test loading primarily consisted of flap fatigue loading of the blades, with one quasi-static ultimate load case applied to the carbon fiber spar cap blade. Results of the test program were intended to provide the full-scale test data needed for validation of model and coupon test results of the effect of defects in wind turbine blade composite materials. Testing was part of the Blade Reliability Collaborative (BRC) led by Sandia National Laboratories (SNL). The BRC seeks to develop a deeper understanding of the causes of unexpected blade failures (Paquette 2012), and to develop methods to enable blades to survive to their expected operational lifetime. Recent work in the BRC includes examining and characterizing flaws and defects known to exist in wind turbine blades from manufacturing processes (Riddle et al. 2011). Recent results from reliability databases show that wind turbine rotor blades continue to be a leading contributor to turbine downtime (Paquette 2012).

17 WIND ENERGY↗
DOE OSTI2020

Longitudinal unzipping of 2D transition metal dichalcogenides

Unzipping of the basal plane offers a valuable pathway to uniquely control the material chemistry of 2D structures. Nonetheless, reliable unzipping has been reported only for graphene and phosphorene thus far. The single elemental nature of those materials allows a straightforward understanding of the chemical reaction and property modulation involved with such geometric transformations. Here we report spontaneous linear ordered unzipping of bi-elemental 2D MX 2 transition metal chalcogenides as a general route to synthesize 1D nanoribbon structures. The strained metallic phase (1T') of MX 2 undergoes highly specific longitudinal unzipping owing to the self-linearized oxygenation at chalcogenides. Stable dispersions of 1T' MoS 2 nanoribbons with widths of 10–120 nm and lengths up to ~4 µm are produced in water. Edge abundant 1T' MoS 2 nanoribbons reveal the hidden potential of idealized electrocatalysis for hydrogen evolution reactions at a competitive level with the precious Pt catalyst.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Reduction of small-angle scattering profiles to finite sets of structural invariants

This paper shows how small-angle scattering (SAS) curves can be decomposed in a simple sum using a set of invariant parameters called K n which are related to the shape of the object of study. These K n , together with a radius R , give a complete theoretical description of the SAS curve. Adding an overall constant, these parameters are easily fitted against experimental data giving a concise comprehensive description of the data. The pair distance distribution function is also entirely described by this invariant set and the D max parameter can be measured. In addition to the understanding they bring, these invariants can be used to reliably estimate structural moments beyond the radius of gyration, thereby rigorously expanding the actual set of model-free quantities one can extract from experimental SAS data, and possibly paving the way to designing new shape reconstruction strategies.

Houdayer, Jérôme↗
DOE OSTI2024

Relating Measured Component Damage to Assessed Component Reliability in Reliability Integrity Management (RIM)

There is currently no widely agreed detailed general method for licensing a novel plant incorporating novel materials (or materials being deployed in novel environments); in many such situations, there are no directly applicable engineering code cases for decision-makers (including regulators) to rely on. It may be possible to develop an approach to licensing such a plant that is based on the Reliability and Integrity Management (RIM) approach delineated in ASME BPVC Section XI Division 2. NRC Regulatory Guide 1.246, Rev.0, endorses, with conditions, the subject portion of the ASME Code. But that portion of the ASME code is written at a very high level, and there are fundamental technical challenges associated with applying it literally to licensing a real plant. In the RIM approach, applicants need to do the following (among other things): • Allocate target reliabilities to structures, systems, and components (SSCs) that collectively support the top-level plant safety and availability objectives; • Understand failure modes of those SSCs, and the degradation mechanisms that could lead to those failure modes; • Develop and propose a program of surveillances that will identify degradation prior to failure of SSCs; • Provide a means of reporting results, taking actions for anomalous or undesirable conditions, and give the regulator assurance of continued safe operations. Applying RIM in a specific case will call for advances in the state of practice of relating physical observables to functional reliability of certain component types. Except where a given level of damage corresponds to a failed (or nearly failed) state, it is not practical to establish a precise quantitative relationship between physical observables and reliability. This paper focuses on managing risk of passive component failures based on observable damage parameters. A simple approach to cumulative damage modeling will be illustrated with a view to possible use in RIM applications.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2018

An approach to structural analysis using Moore-Shannon network reliability

We develop a formalism for approaching many questions dealing with network structure. The formalism is based on Shannon-Moore network reliability and on the Birnbaum definition of importance that uses it. The methods we suggest based on this formalism apply to a wide variety of dynamics on very general inter- action networks. They are designed to answer specific questions about how network structure affects particular aspects of the dynamics. We first introduce the concepts that make up the formalism, explain basic methods of using these concepts, and demonstrate applications to problems such as edge ranking.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Adaptable SEC‐SAXS data collection for higher quality structure analysis in solution

Abstract The two major challenges in synchrotron size‐exclusion chromatography coupled in‐line with small‐angle x‐ray scattering (SEC‐SAXS) experiments are the overlapping peaks in the elution profile and the fouling of radiation‐damaged materials on the walls of the sample cell. In recent years, many post‐experimental analyses techniques have been developed and applied to extract scattering profiles from these problematic SEC‐SAXS data. Here, we present three modes of data collection at the BioSAXS Beamline 4–2 of the Stanford Synchrotron Radiation Lightsource (SSRL BL4‐2). The first mode, the High‐Resolution mode, enables SEC‐SAXS data collection with excellent sample separation and virtually no additional peak broadening from the UHPLC UV detector to the x‐ray position by taking advantage of the low system dispersion of the UHPLC. The small bed volume of the analytical SEC column minimizes sample dilution in the column and facilitates data collection at higher sample concentrations with excellent sample economy equal to or even less than that of the conventional equilibrium SAXS method. Radiation damage problems during SEC‐SAXS data collection are evaded by additional cleaning of the sample cell after buffer data collection and avoidance of unnecessary exposures through the use of the x‐ray shutter control options, allowing sample data collection with a clean sample cell. Therefore, accurate background subtraction can be performed at a level equivalent to the conventional equilibrium SAXS method without requiring baseline correction, thereby leading to more reliable downstream structural analysis and quicker access to new science. The two other data collection modes, the High‐Throughput mode and the Co‐Flow mode, add agility to the planning and execution of experiments to efficiently achieve the user's scientific objectives at the SSRL BL4‐2.

Matsui, Tsutomu↗
DOE OSTI2022

Effects of processing temperature on the corrosion and tribocorrosion resistance of perhydropolysilazane-derived coatings on AISI 304 steel

Ensuring a highly corrosion and erosion resistant surface is critical to the reliability and structural integrity of steel canisters for long-term nuclear waste storage in corrosive environments. In this work, perhydropolysilazane (PHPS)-derived coating has been successfully applied to enhance the pitting and tribocorrosion resistance of 304 stainless steels in 0.6 M NaCl solution. Two types of coatings were synthesized on the stainless steel substrate by crosslinking PHPS at room temperature or 600 °C, resulting in different mechanical and corrosion performance. Further, Raman spectra revealed that Si-O bonds were generated in the coating crosslinked at room temperature after corrosion, while absent in that pyrolyzed at 600 °C. In tribocorrosion tests, both coatings were protective to the steel substrate, with the protective effect being more pronounced in the 600 °C pyrolyzed coating. Overall, the PHPS-derived coating synthesized at 600 °C exhibited better protection for steel in wear and corrosion coexisting environments than those synthesized at room temperature.

36 MATERIALS SCIENCE↗
DOE OSTI2019

New interaction potentials for alkali and alkaline-earth aluminosilicate glasses

Here, we apply a recently developed optimization scheme to obtain effective potentials for alkali and alkaline-earth aluminosilicate glasses that contain lithium, sodium, potassium, or calcium as modifiers. As input data for the optimization, we used the radial distribution functions of the liquid at high temperature generated by means of ab initio molecular dynamics simulations and density and elastic modulus of glass at room temperature from experiments. The new interaction potentials are able to reproduce reliably the structure and various mechanical and vibrational properties over a wide range of compositions for binary silicates. Previously, we tested these potentials for various ternary systems and find that they are transferable and can be mixed, thus allowing us to reproduce and predict the structure and properties of multicomponent glasses.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

On Residual Stresses and Reference Temperatures in Thermomechanical Simulations of Photovoltaic Modules Using the Finite Element Method

Thermomechanical simulation of photovoltaic (PV) modules using the finite element method (FEM) is a useful tool to evaluate module design features in terms of structural integrity, reliability, and durability. One of the main challenges in the numerical modeling of a PV module is the incorporation of residual stresses induced by the manufacturing process. Modeling assumptions and abstractions are necessary to limit the model complexity and reduce the computational time. However, oversimplifications and incorrect assumptions can lead to erroneous numerical results. Unfortunately, much simulation work still neglects process-induced stresses. This can lead to incorrect predictions of the stress-strain history and erroneous conclusions during the design process. In this work, we review current modeling practices for incorporating process-induced stresses, and contrast numerical models that consider residual stresses with those that neglect them. We find that the simulation objective and available material properties dictate which process steps need to be modeled, and explore in depth the modeling of residual stresses induced by the lamination process. We demonstrate that a simplified cooldown procedure at the beginning of the simulation can increase the model accuracy and discuss appropriate choices for starting and reference temperatures in the finite element model.

14 SOLAR ENERGY↗
DOE OSTI2019

Fiber Optic Sensor for Corrosion Monitoring in Molten Salt Irradiation Experiments

Molten salt reactors (MSRs) are one of the more promising advanced reactor concepts because they offer passive safety, high-temperature process heat, and the potential for improved fuel cycle economics through online reprocessing [1]. However, before MSRs can be reliably deployed, structural materials must be identified that can survive extended exposure to highly-corrosive salts during irradiation at high temperatures. The U.S. Department of Energy (DOE) is funding the design and eventual construction of a Versatile Test Reactor (VTR) that will include experimental facilities for testing under conditions representative of several advanced reactors, including MSRs [2]. These facilities will allow testing of candidate structural materials during irradiation with flowing salt. If properly designed, these experiments will allow for post-irradiation characterization of weight loss in the structural material coupons. However, significantly more information could be gained if the corrosion could be monitored in situ.There are currently no commercially available sensors for in situ corrosion monitoring at temperatures in the range of 500–900°C [3]. An in situ corrosion sensor would also have to survive high-dose neutron irradiation and extended exposure chemically aggressive media (e.g., molten salts). While there are ongoing efforts to use the change in magnetic susceptibility of Cr-containing alloys, this technique is limited to Cr-containing structural materials and there are concerns when using a magnetic susceptibility sensor at temperatures approaching the Curie temperature of iron (770°C) [4].

Petrie, Christian M.↗
DOE OSTI2023

STRESS AND FATIGUE ANALYSIS OF AIR-TO-REFRIGERANT HEAT EXCHANGERS WITH NON-ROUND TUBE SHAPES

Air-to-refrigerant heat exchangers are fundamental components in Heating, Ventilation, Air Conditioning, and Refrigeration (HVAC&R) systems. Recent research has shown that heat exchangers utilizing small hydraulic diameter, non-round, shape-optimized tubes to be promising next design update. Such tubes can improve performance, reduce material and lower refrigerant charge. However, such tube designs may be more susceptible to fatigue issues. Therefore, stress and fatigue analyses of such heat exchangers are critical to ensure structural integrity, reliability, and manufacturability. In the present work, a mechanical model is developed to obtain the stress distributions in heat exchangers with round, ellipse, and airfoil-shaped tubes. The results indicate that under 3.45 MPa internal pressure, the maximum stresses don't surpass 190 MPa.

Zhang, Mingkan↗
DOE OSTI2017

White Paper on Nuclear Data Needs and Capabilities for Basic Science

Reliable nuclear structure and reaction data represent the fundamental building blocks of nuclear physics and astrophysics research, and are also of importance in many applications. There is a continuous demand for high-quality updates of the main nuclear physics databases via the prompt compilation and evaluation of the latest experimental and theoretical results. The nuclear physics research community benefits greatly from comprehensive, systematic and up-to-date reviews of the experimentally determined nuclear properties and observables, as well as from the ability to rapidly access these data in user-friendly forms. Such credible databases also act as a bridge between science, technology, and society by making the results of basic nuclear physics research available to a broad audience of users, and hence expand the societal utilization of nuclear science. Compilation and evaluation of nuclear data has deep roots in the history of nuclear science research, as outlined in Appendix 1. They have an enormous impact on many areas of science and applications, as illustrated in Figure 2 for the Evaluated Nuclear Structure Data File (ENSDF) database. The present workshop concentrated on the needs of the basic nuclear science community for data and capabilities. The main role of this community is to generate and use data in order to understand the basic nuclear forces and interactions that are responsible for the existence and the properties of all nuclides and, as a consequence, to gain knowledge about the origins, evolution and structure of the universe. Thus, the experiments designed to measure a wealth of nuclear properties towards these fundamental scientific goals are typically performed from within this community.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗