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At least 883 records · Page 49

All sources NASA NTRS DOE OSTI

DOE OSTI2021

In-situ Radiography of Hydrogen Porosity Growth and Development in Aluminum Welds

In aluminum welding, hydrogen contamination is the main cause of the welding defect, porosity. Porosity in welds can adversely affect the mechanical properties such as tensile strength, fatigue life and ductility. There have been a variety of solutions to help reduce porosity in aluminum welds including finding the source of hydrogen. However, in some cases the amount of hydrogen may be drastically reduced but impossible to completely eliminate. Another approach to this issue is to understand where a pore originates and how it moves and grows within the weld pool. This information may lead to a more innovative method for pore elimination during gas tungsten arc (GTA) welding of aluminum.

42 ENGINEERING↗

NASA NTRS1986

On the determination of the origin of linear anomaly in the macrostructure of VPPA welded 2219-T87 aluminum alloy: Preliminary report

The cause and significance of the weld radiograph enigma, which is a linear anomaly in the features of the X-ray film is examined. By observing features on available radiographs and in studying published reports of similar features, it was possible to conclude that there are many manifestations of the enigma, and that they are all specific features of fine structure in radiographs due to natural processes connected with welding and to specific X-ray absorption and diffraction phenomena. These processes include the thermal distribution and liquid metal flow in welding, the development of microstructure, morphology, second phase particles and porosity due to the solidification process, and to the pattern of residual stresses after the weld metal has cooled to the ambient temperature. Microdensitometer traces were made across weld radiographs of standard enigmatic types. Similar patterns were produced by computer simulation. These show that the enigma is a relatively low contrast feature compared to real weld defects, such as undercuts or centerline cracks. The enigma can be distinguished from weld defects by these microdensitometer traces. The enigma effect on weld properties is not known but is expected to be minor.

Jemian, W. A.↗

NASA NTRS1986

On the determination of the origin of linear anomaly in the macrostructure of VPPA welded 2219-T87 aluminum alloy

The objective was to determine the cause and significance of the weld radiograph enigma, which is a linear anomaly in the features of the X-ray film. By observing features on available radiographs and in studying published reports of similar features it was possible to conclude that there are many manifestations of the enigma, and that they are all specific features of fine structure in radiographs due to natural processes connected with welding and to specific X-ray absorption and diffraction phenomena. These processes include the thermal distribution and liquid metal flow in welding, the development of microstructure, morpohology, second phase particles and porosity due to the solidification process and to the pattern of residual stresses after the weld metal has cooled to the ambient temperature. Microdensitometer traces were made across weld radiographs of standard and enigmatic types. Similar patterns were produced by computer simulation. These show that the enigma is a relatively low contrast feature compared to real weld defects, such as undercuts or centerline cracks. The enigma can be distinguished from weld defects by these microdensitometer traces. The enigma effect on weld properties is not known but is expected to be minor.

Jemian, W. A.↗

NASA NTRS1986

Effects of external environments on the short beam shear strength of filament wound graphite/epoxy

Filament wound graphite/epoxy samples were immersed in seawater, deionized water, and toluene at room temperature and 80 deg C for 5, 15, and 43 days, and in methanol at room temperature for 15 and 43 days. The percent weight gains and short beam shear strengths were determined after environmental exposure. Samples immersed in deionized water and seawater had higher percent weight gains than those immersed in toluene at room temperature and 80 deg C. The percent weight gains for samples immersed in methanol at room temperature were comparable to those of deionized water and seawater immersed samples. A comparison of percent decreases in short beam shear strengths could not be made due to a large scatter in data. This may indicate defects in samples due to machining or variations in material properties due to processing.

Penn, B. G.↗

NASA NTRS2000

Thermographic Imaging of Defects in Anisotropic Composites

Composite materials are of increasing interest to the aerospace industry as a result of their weight versus performance characteristics. One of the disadvantages of composites is the high cost of fabrication and post inspection with conventional ultrasonic scanning systems. The high cost of inspection is driven by the need for scanning systems which can follow large curve surfaces. Additionally, either large water tanks or water squirters are required to couple the ultrasonics into the part. Thermographic techniques offer significant advantages over conventional ultrasonics by not requiring physical coupling between the part and sensor. The thermographic system can easily inspect large curved surface without requiring a surface following scanner. However, implementation of Thermal Nondestructive Evaluations (TNDE) for flaw detection in composite materials and structures requires determining its limit. Advanced algorithms have been developed to enable locating and sizing defects in carbon fiber reinforced plastic (CFRP). Thermal Tomography is a very promising method for visualizing the size and location of defects in materials such as CFRP. However, further investigations are required to determine its capabilities for inspection of thick composites. In present work we have studied influence of the anisotropy on the reconstructed image of a defect generated by an inversion technique. The composite material is considered as homogeneous with macro properties: thermal conductivity K, specific heat c, and density rho. The simulation process involves two sequential steps: solving the three dimensional transient heat diffusion equation for a sample with a defect, then estimating the defect location and size from the surface spatial and temporal thermal distributions (inverse problem), calculated from the simulations.

Plotnikov, Y. A.↗

NASA NTRSDate not supplied

Implementation of active sites to capture pitting of oxidizing carbon materials in DSMC.

In this work we demonstrate a newly developed capability to capture pitting of carbon fibers in DSMC simulations, specifically using the Stochastic PArallel Rarefied-gas Time-accurate Analyzer (SPARTA) code [1]. State-of-the-art reactive surface models in DSMC compute collision dependent carbon consumption rates (usually through desorption of CO) based on a set of surface reactions that has been derived from molecular beam experiments [2]. The reactivity on each carbon surface element is constant in those models, such that the carbon surface recedes uniformly as a result of ablation. However, it is well known that in reality the carbon surface has locally different reaction rates due to the presence of defects at the atomic scale [3]. These defective sites have a much higher reactivity than the average sites (2-3 orders of magnitude) and are first to react during ablation leading to its removal. This causes all the neighboring atoms to be defective and increase their reactivity, thus leading to the localized carbon removal around these ”active” sites (as shown in Fig. 1). In this manner, these highly reactive defective sites serve as nucleation sites for the formation and growth of etch pits with potentially detrimental effects on the structural integrity. Recently a detailed surface chemistry framework was developed in SPARTA, capable of incorporating various reaction mechanisms such as adsorption, desorption, Eley-Rideal (ER) and Langmuir-Hinshelwood (LH) mechanisms [4]. Within this framework, we have implemented the capability of a single surface having multiple site sets with different reactivities. Using this feature, we can simulate the presence of active sites on carbon surfaces, whose reactivity is much greater than an average site as a result of defects. We have implemented the active site fraction as a property of surface elements within SPARTA, which is directly proportional to the local reactivity of each surface element. By introducing an initial distribution of the active site fraction across the carbon surface, and propagating it in a manner that mimics the evolution of real reacting carbon surfaces, we are able to capture the formation and growth of etch pits as a result of surface consumption reactions such as oxidation.

DSMC↗

NASA NTRSDate not supplied

Implementation of Active Sites in DSMC to Capture Pitting of Oxidizing Carbon Materials

In this work we demonstrate a newly developed capability to capture pitting of carbon fibers in DSMC simulations, specifically using the Stochastic PArallel Rarefied-gas Time-accurate Analyzer (SPARTA) code. State-of-the-art reactive surface models in DSMC compute collision dependent carbon consumption rates (usually through desorption of CO) based on a set of surface reactions that has been derived from molecular beam experiments. The reactivity on each carbon surface element is constant in those models, such that the carbon surface recedes uniformly as a result of ablation. However, it is well known that in reality the carbon surface has locally different reaction rates due to the presence of defects at the atomic scale. These defective sites have a much higher reactivity than the average sites (2-3 orders of magnitude) and are first to react during ablation leading to its removal. This causes all the neighboring atoms to be defective and increase their reactivity, thus leading to the localized carbon removal around these ”active” sites. In this manner, these highly reactive defective sites serve as nucleation sites for the formation and growth of etch pits with potentially detrimental effects on the structural integrity. Recently a detailed surface chemistry framework was developed in SPARTA, capable of incorporating various reaction mechanisms such as adsorption, desorption, Eley-Rideal (ER) and Langmuir-Hinshelwood (LH) mechanisms. Within this framework, we have implemented the capability of a single surface having multiple site sets with different reactivities. Using this feature, we can simulate the presence of active sites on carbon surfaces, whose reactivity is much greater than an average site as a result of defects. We have implemented the active site fraction as a property of surface elements within SPARTA, which is directly proportional to the local reactivity of each surface element. By introducing an initial distribution of the active site fraction across the carbon surface, and propagating it in a manner that mimics the evolution of real reacting carbon surfaces, we are able to capture the formation and growth of etch pits as a result of surface consumption reactions such as oxidation.

DSMC↗

DOE OSTI2023

Evaluation of electron lifetime for Te inclusions free CdZnTe

Te secondary phase defects are known as major obstacle for improving charge carriers transport properties of CdTe compounds material. The enhanced detector performance was reported for Te inclusions free CZT detector implemented through two-step annealing (i.e., first in Cd and second in Te). Here, we applied the time-of-flight (TOF) technique to measure the electron lifetime in as-grown and two-step annealed CZT material. TOF has several advantages over Hecht equation fitting such as independence of the electric field distribution, direct measurement of carrier lifetime, and high accuracy for high mobility-lifetime product CZT material. The detector performance improved drastically for the two-step annealed CZT detector except which containing inordinate number and size of prismatic punching defects. The average electron lifetime increased more than 10 times after successful two-step annealing.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2021

Defect-Enabled Phase Programming of Transition Metal Dichalcogenide Monolayers

The ability to tune the local electronic transport properties of group VI transition metal dichalcogenide (TMD) monolayers by strain-induced structural phase transformations (“phase programming”) has stimulated much interest in the potential applications of such layers as ultrathin programmable and dynamically switchable nanoelectronics components. In this manuscript, we propose a new approach toward controlling TMD monolayer phases by employing macroscopic in-plane strains to amplify heterogeneous strains arising from tailored, spatially extended defects within the monolayer. Furthermore, the efficacy of our proposed approach is demonstrated via numerical simulations of emerging domains localized around arrays of holes, grain boundaries, and compositional heterointerfaces. Quantitative relations between the macroscopic strains required, spatial resolution of domain patterns, and defect configurations are developed. In particular, the introduction of arrays of holes is identified as the most feasible phase programming route.

2D materials↗

DOE OSTI2023

Modeling of fission gas diffusion and release for Gd 2 O 3 doped UO 2

Uranium dioxide (UO 2 ) is the primary nuclear fuel in light water reactors, and its excess neutronic reactivity can be controlled by adding burnable absorbers, such as Gd 2 O 3 . This burnable absorber has a large neutron absorption cross-section, lowering the high reactivity of the reactor's initial fuel load. However, there needs to be more understanding of how added Gd 2 O 3 influences the properties of UO 2 under irradiation. To understand the behavior of defects and fission gas in the UO 2 /Gd 2 O 3 system under irradiation, we use cluster dynamics modeling supported by density functional theory calculations. First, we calculate the formation energies of Gd point and cluster defects, and evaluate the temperature-dependent defect concentrations using the defect formation energies and entropies. We show that Gd is soluble in UO 2 , introducing a negative charge in the system. Using this information, we adapted the cluster dynamics code Centipede to model the influence of Gd on U self-diffusion and Xe diffusion in UO 2 with 10 wt% Gd 2 O 3 . Also, we analyzed the Xe diffusion as a function of Gd 2 O 3 concentration, showing that the Xe diffusivity is decreased, which means that the athermal diffusivity due to electronic stopping persists at higher temperatures. In conclusion, the decrease in Xe diffusion means that more Xe stays in the matrix, decreasing the Xe release, and lowering its influence of fission gas release on the thermomechanical properties of UO 2 .

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2025

Microstructurally informed synchrotron x-ray analysis revealing helium defect transitions in ultrafine grained tungsten

The formation of insoluble gaseous defects in materials due to nuclear transmutation or ion implantation involves the diffusion of impurity atoms to form atomic defect clusters that coalesce into bubbles or cavities and ultimately degrade the material properties. Transmission electron microscopy (TEM) is limited in its ability to resolve sub-nanometer gas clusters whereas X-ray diffraction (XRD) provides information pertaining to local atomic changes. Here, in this study, helium (He) implanted ultrafine grained tungsten is explored through a multimodal defect characterization campaign combining TEM-informed Small Angle X-ray Scattering (SAXS) analysis, XRD lattice parameter measurements, and nanoscale He cluster quantification from a region of reciprocal space accessible via Wide Angle X-ray Scattering (WAXS). Moderate elevated temperature implantations are shown to produce high concentrations of sub-nanoscale He clusters and small, homogeneously distributed cavities, which collectively are linked to lattice expansion and further substantiated through complementary atomistic simulations. Increased implantation temperatures encourage the diffusion of these defects to the grain boundaries (GBs), leading to lattice relaxation and the growth of large GB cavities manifesting as bimodal size distributions in the SAXS analysis. Overall, our results demonstrate the utility of multimodal synchrotron X-ray analysis in bridging the gap between microscale He cavity quantification and atomic-scale defect analysis.

36 MATERIALS SCIENCE↗

DOE OSTI2026

Revealing the Defect‐Driven Ferroelectric Mechanisms of Aluminum Nitride

Wurtzite III-nitride compounds are CMOS-compatible with widespread industrial interest to exercise ferroelectricity, despite their polar structure being highly resistant to polarization reversal. Here, we induce and tune ferroelectric properties in w-AlN via direct-write ion-beam processing, using nanoscale patterned defect engineering as a post-growth alternative to conventional cation substitution. Nanometric piezoresponse spectroscopy of the focused He + beam patterned defect concentrations in ferroelectric Al 0.92 B 0.08 N measures a localized 10x enhancement in effective piezoresponse and 40% reduction in switching barrier. The irradiation-induced point defects convert piezoelectric AlN into a ferroelectric system with site-saturated nucleation and raise the dielectric susceptibility, switched polarization, and effective piezoelectric coefficient. Enhanced defect-lattice interactions in AlN increase carrier conduction and phonon scattering loss but preserve long-range crystallinity. Here, based on atomistic analysis of nudged elastic band density functional theory calculations and reactive force field simulations, both nitrogen vacancies and defect complexes disrupt bond ordering, facilitating a line-by-line low-barrier switching of pristine AlN.

36 MATERIALS SCIENCE↗

NASA NTRS1972

Precise measurement of charged defects in III-V compounds (2)

The main objective of this research is to obtain a calibration of a low concentration of charged defects in some III-V semiconducting compounds. The experimental technique being used is nuclear magnetic resonance (NMR), and the objective is to be attained through a thorough examination of the properties of the NMR lines of the nuclei in the III-V compounds. The properties of the NMR lines, and how they are influenced by the presence of charged defects are studied theoretically and experimentally.

Soest, J. F.↗

DOE OSTI2020

Critical differences in 3D atomic structure of individual ligand-protected nanocrystals in solution

Precise three-dimensional (3D) atomic structure determination of individual nanocrystals is a prerequisite for understanding and predicting their physical properties. Nanocrystals from the same synthesis batch display what are often presumed to be small but possibly important differences in size, lattice distortions, and defects, which can only be understood by structural characterization with high spatial 3D resolution. We solved the structures of individual colloidal platinum nanocrystals by developing atomic-resolution 3D liquid-cell electron microscopy to reveal critical intrinsic heterogeneity of ligand-protected platinum nanocrystals in solution, including structural degeneracies, lattice parameter deviations, internal defects, and strain. These differences in structure lead to substantial contributions to free energies, consequential enough that they must be considered in any discussion of fundamental nanocrystal properties or applications.

Kim, Byung Hyo↗

DOE OSTI2023

Engineering structural homogeneity and magnetotransport in strained Nd 2 Ir 2 O 7 films

The 5d pyrochlore iridate family (R 2 Ir 2 O 7 , where R is a rare earth ion) has garnered significant attention due to its topological properties, such as Weyl semimetallic phases and axion insulator. However, the investigation of these properties has been impeded by severe iridium loss during growth, which results in the formation of defects and impurities. Herein, we demonstrate a method for controlling impurities and defects in strained Nd 2 Ir 2 O 7 (NIO-227) films by compensating for iridium loss during growth. By increasing the amount of IrO 2 target ablated, we enhance the morphological quality and electrical transport properties of the fabricated films. Furthermore, our results show that the anomalous Hall effects of the films have a strong dependency on the amount of IrO 2 target ablated, which is attributed to the structural inhomogeneity in the NIO-227 films. Our work provides a way to control defects and impurities and would promote the investigation of topological phases in the family R 2 Ir 2 O 7 .

36 MATERIALS SCIENCE↗

DOE OSTI2020

Phenethylammonium Functionalization Enhances Near-Surface Carrier Diffusion in Hybrid Perovskites

Understanding semiconductor surface properties and manipulating them chemically are critical for improving their performance in optoelectronic devices. Hybrid halide perovskites have emerged as an exciting class of highly efficient solar materials; however, their device performance could be limited by undesirable surface properties that impede carrier transport and induce recombination. Here we show that surface functionalization of methylammonium lead iodide (MAPbI 3 ) perovskite with phenethylammonium iodide (PEAI), a commonly employed spacer cation in two-dimensional perovskites, can enhance carrier diffusion in the near-surface regions and reduce defect density by more than one order of magnitude. Using transient transmission and reflection microscopy, we selectively imaged the transport of the carriers near the (001) surface and the bulk carriers in single-crystal MAPbI 3 microplates. The surface functionalization increases the diffusion coefficient of the carriers in a 40-nm subsurface region from ~ 0.6 cm 2 s -1 to ~ 1 cm 2 s -1 , similar to the value for bulk carriers. These results suggest the PEA ligands are effective in suppressing surface defect and phonon scattering and shed light on the mechanisms for enhancing photophysical properties and improving solar cell efficiency.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2021

Advances in CdZnTeSe for Radiation Detector Applications

Detection of X- and gamma-rays is essential to a wide range of applications from medical imaging to high energy physics, astronomy, and homeland security. Cadmium zinc telluride (CZT) is the most widely used material for room-temperature detector applications and has been fulfilling the requirements for growing detection demands over the last three decades. However, CZT still suffers from the presence of a high density of performance-limiting defects, such as sub-grain boundary networks and Te inclusions. Cadmium zinc telluride selenide (CZTS) is an emerging material with compelling properties that mitigate some of the long-standing issues seen in CZT. This new quaternary is free from sub-grain boundary networks and possesses very few Te inclusions. In addition, the material offers a high degree of compositional homogeneity. The advancement of CZTS has accelerated through investigations of the material properties and virtual Frisch-grid (VFG) detector performance. The excellent material quality with highly reduced performance-limiting defects elevates the importance of CZTS as a potential replacement to CZT at a substantially lower cost.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

NASA NTRSDate not supplied

Evaluations of Additively Manufactured Superalloy Lattice Blocks

Cast lattice block structures made up of high-temperature superalloys were previously shown to offer advantages in density, efficiency, and tailored properties. However, inconsistencies in casting die-fill, composition, and microstructure were identified as persistent issues with the casting process path. Three candidate lattice designs were screened through additive manufacturing of a superalloy. Laser powder bed fusion was applied with superalloy powder to produce lattice blocks for three-dimensional octahedral unit-cell designs of three heights. Properties of the structural designs versus additively manufactured lattices were compared, including structural dimensions, densities, defects, grain structures, crystallographic texture, and surface residual stresses. Findings indicate this concept could produce useful superalloy structures for high-temperature-capable static components requiring tailored density, and thermophysical and mechanical properties.

superalloy↗