Search NASA⌕ Search

SEARCH · Search NASA

Results for “structural defects”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 1,009 records · Page 56

Progressive Damage and Fracture of Unstiffened and Stiffened Composite Pressure Vessels

Structural durability and damage tolerance characteristics of pressurized graphite/epoxy laminated thin composite cylinders are investigated via computational simulation. Both unstiffened and integral hoop stiffened cylinders are considered. A computer code is utilized for the simulation of composite structural degradation under loading. Damage initiation, growth, accumulation, and propagation to structural fracture are included in the simulation. The increase of burst pressure due to hoop stiffening is quantified. Results demonstrate the significance of the type and size of local defects on the structural durability of pressurized composite cylindrical shells.

Minnetyan, Levon↗

Triple and Quadruple Junctions Thermophotovoltaic Devices Lattice Matched to InP

Thermophotovoltaic (TPV) conversion of IR radiation emanating from a radioisotope heat source is under consideration for deep space exploration. Ideally, for radiator temperatures of interest, the TPV cell must convert efficiently photons in the 0.4-0.7 eV spectral range. Best experimental data for single junction cells are obtained for lattice-mismatched 0.55 eV InGaAs based devices. It was suggested, that a tandem InGaAs based TPV cell made by monolithically combining two or more lattice mismatched InGaAs subcells on InP would result in a sizeable efficiency improvement. However, from a practical standpoint the implementation of more than two subcells with lattice mismatch systems will require extremely thick graded layers (defect filtering systems) to accommodate the lattice mismatch between the sub-cells and could detrimentally affect the recycling of the unused IR energy to the emitter. A buffer structure, consisting of various InPAs layers, is incorporated to accommodate the lattice mismatch between the high and low bandgap subcells. There are evidences that the presence of the buffer structure may generate defects, which could extend down to the underlying InGaAs layer. The unusual large band gap lowering observed in GaAs(1-x)N(x) with low nitrogen fraction [1] has sparked a new interest in the development of dilute nitrogen containing III-V semiconductors for long-wavelength optoelectronic devices (e.g. IR lasers, detector, solar cells) [2-7]. Lattice matched Ga1-yInyNxAs1-x on InP has recently been investigated for the potential use in the mid-infrared device applications [8], and it could be a strong candidate for the applications in TPV devices. This novel quaternary alloy allows the tuning of the band gap from 1.42 eV to below 1 eV on GaAs and band gap as low as 0.6eV when strained to InP, but it has its own limitations. To achieve such a low band gap using the quaternary Ga1-yInyNxAs1-x, either it needs to be strained on InP, which creates further complications due to the creation of defects and short life of the device or to introduce high content of indium, which again is found problematic due to the difficulties in diluting nitrogen in the presence of high indium [9]. An availability of material of proper band gap and lattice matching on InP are important issues for the development of TPV devices to perform better. To address those issues, recently we have shown that by adjusting the thickness of individual sublayers and the nitrogen composition, strain balanced GaAs(1-x)N(x)/InAs(1-y)N(y) superlattice can be designed to be both lattice matched to InP and have an effective bandgap in the desirable 0.4- 0.7eV range [10,11]. Theoretically the already reduced band gap of GaAs(1-x)N(x), due to the nitrogen effects, can be further reduced by subjecting it to a biaxial tensile strain, for example, by fabricating pseudomorphically strained layers on commonly available InP substrates. While such an approach in principle could allow access to smaller band gap (longer wavelength), only a few atomic monolayers of the material can be grown due to the large lattice mismatch between GaAs(1-x)N(x) and InP (approx.3.8-4.8 % for x<0.05, 300K). This limitation can be avoided using the principle of strain balancing [12], by introducing the alternating layers of InAs(1-y)N(y) with opposite strain (approx.2.4-3.1% for x<0.05, 300K) in combination with GaAs(1-x)N(x). Therefore, even an infinite pseudomorphically strained superlattice thickness can be realized from a sequence of GaAs(1-x)N(x) and InAs(1-y)N(y) layers if the thickness of each layer is kept below the threshold for its lattice relaxation

Bhusal, L.↗

Probing Surface Defects of InP Quantum Dots Using Phosphorus Kα and Kβ X-ray Emission Spectroscopy

Synthetic efforts to prepare indium phosphide (InP) quantum dots (QDs) have historically generated emissive materials with lower than unity quantum yields. This property has been attributed to structural and electronic defects associated with the InP core as well as the chemistry of the shell materials used to overcoat and passivate the InP surface. Consequently, the uniformity of the core–shell interface plays a critical role. Using X-ray emission spectroscopy (XES) performed with a recently developed benchtop spectrometer, we studied the evolution of oxidized phosphorus species arising across a series of common, but chemically distinct, synthetic methods for InP QD particle growth and subsequent ZnE (E = S or Se) shell deposition. XES afforded us the ability to measure the speciation of phosphorus reliably, quantitatively, and more efficiently (with respect to both the quantity of material required and the speed of the measurement) than with traditional techniques, i.e., X-ray photoelectron spectroscopy and magic angle spinning solid state nuclear magnetic resonance spectroscopy. In conclusion, our findings indicate that even with deliberate care to prevent phosphorus oxidation during InP core synthesis, typical shelling approaches unintentionally introduce oxidative defects at the core–shell interface, limiting the attainable photoluminescence quantum yields.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Radiation-induced disorder in compressed lanthanide zirconates

For this study, the effects of swift heavy ion irradiation-induced disordering on the behavior of lanthanide zirconate compounds (Ln 2 Zr 2 O 7 where Ln = Sm, Er, or Nd) at high pressures are investigated. After irradiation with 2.2 GeV 197 Au ions, the initial ordered pyrochlore structure (Fm$\bar{3}$m) transformed to a defect-fluorite structure (Fm$\bar{3}$m) in Sm 2 Zr 2 O 7 and Nd 2 Zr 2 O 7 . For irradiated Er 2 Zr 2 O 7 , which has a defect-fluorite structure, ion irradiation induces local disordering by introducing Frenkel defects despite retention of the initial structure. When subjected to high pressures (>29 GPa) in the absence of irradiation, all of these compounds transform to a cotunnite-like ( Pnma ) phase, followed by sluggish amorphization with further compression. However, if these compounds are irradiated prior to compression, the high pressure cotunnite-like phase is not formed. Rather, they transform directly from their post-irradiation defect-fluorite structure to an amorphous structure upon compression (>25 GPa). Defects and disordering induced by swift heavy ion irradiation alter the transformation pathways by raising the energetic barriers for the transformation to the high pressure cotunnite-like phase, rendering it inaccessible. As a result, the high pressure stability field of the amorphous phase is expanded to lower pressures when irradiation is coupled with compression. The responses of materials in the lanthanide zirconate system to irradiation and compression, both individually and in tandem, are strongly influenced by the specific lanthanide composition, which governs the defect energetics at extreme conditions.

36 MATERIALS SCIENCE↗

3D Guided Wave Motion Analysis on Laminated Composites

Ultrasonic guided waves have proved useful for structural health monitoring (SHM) and nondestructive evaluation (NDE) due to their ability to propagate long distances with less energy loss compared to bulk waves and due to their sensitivity to small defects in the structure. Analysis of actively transmitted ultrasonic signals has long been used to detect and assess damage. However, there remain many challenging tasks for guided wave based SHM due to the complexity involved with propagating guided waves, especially in the case of composite materials. The multimodal nature of the ultrasonic guided waves complicates the related damage analysis. This paper presents results from parallel 3D elastodynamic finite integration technique (EFIT) simulations used to acquire 3D wave motion in the subject laminated carbon fiber reinforced polymer composites. The acquired 3D wave motion is then analyzed by frequency-wavenumber analysis to study the wave propagation and interaction in the composite laminate. The frequency-wavenumber analysis enables the study of individual modes and visualization of mode conversion. Delamination damage has been incorporated into the EFIT model to generate "damaged" data. The potential for damage detection in laminated composites is discussed in the end.

Tian, Zhenhua↗

Defects in electro-optically active polymer solids

There is considerable current interest in the application of organic and polymeric materials for electronic and photonic devices. The rapid, non-linear optical (NLO) response of these materials makes them attractive candidates for waveguides, interferometers, and frequency doublers. In order to realize the full potential of these systems, it is necessary to develop processing schemes which can fabricate these molecules into ordered arrangements. There is enormous potential for introducing well-defined, local variations in microstructure to control the photonic properties of organic materials by rational 'defect engineering.' This effort may eventually become as technologically important as the manipulation of the electronic structure of solid-state silicon based devices is at present. The success of this endeavor will require complimentary efforts in the synthesis, processing, and characterization of new materials. Detailed information about local microstructure will be necessary to understand the influence of symmetry breaking of the solid phases near point, line, and planar defects. In metallic and inorganic polycrystalline materials, defects play an important role in modifying macroscopic properties. To understand the influence of particular defects on the properties of materials, it has proven useful to isolate the defect by creating bicrystals between two-component single crystals. In this way the geometry of a grain boundary defect and its effect on macroscopic properties can be determined unambiguously. In crystalline polymers it would be valuable to establish a similar depth of understanding about the relationship between defect structure and macroscopic properties. Conventionally processed crystalline polymers have small crystallites (10-20 nm), which implies a large defect density in the solid state. Although this means that defects may play an important or even dominant role in crystalline or liquid crystalline polymer systems, it also makes it difficult to isolate the effect of a particular boundary on a macroscopically observed property. However, the development of solid-state and thin-film polymerization mechanisms have facilitated the synthesis of highly organized and ordered polymers. These systems provide a unique opportunity to isolate and investigate in detail the structure of covalently bonded solids near defects and the effect of these defects on the properties of the material. The study of defects in solid polymers has been the subject of a recent review (Martin, 1993).

Martin, David C.↗

Visualization of the effect of additives on the nanostructures of individual bio-inspired calcite crystals

Soluble additives provide a versatile strategy for controlling crystallization processes, enabling selection of properties including crystal sizes, morphologies, and structures. Here, the additive species can also be incorporated within the crystal lattice, leading for example to enhanced mechanical properties. However, while many techniques are available for analyzing particle shape and structure, it remains challenging to characterize the structural inhomogeneities and defects introduced into individual crystals by these additives, where these govern many important material properties. Here, we exploit Bragg coherent diffraction imaging to visualize the effects of soluble additives on the internal structures of individual crystals on the nanoscale. Investigation of bio-inspired calcite crystals grown in the presence of lysine or magnesium ions reveals that while a single dislocation is observed in calcite crystals grown in the presence of lysine, magnesium ions generate complex strain patterns. Indeed, in addition to the expected homogeneous solid solution of Mg ions in the calcite lattice, we observe two zones comprising alternating lattice contractions and relaxation, where comparable alternating layers of high magnesium calcite have been observed in many magnesium calcite biominerals. Such insight into the structures of nanocomposite crystals will ultimately enable us to understand and control their properties.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Fiber Optic Thermal Health Monitoring of Aerospace Structures and Materials

A new technique is presented for thermographic detection of flaws in materials and structures by performing temperature measurements with fiber Bragg gratings. Individual optical fibers with multiple Bragg gratings employed as surface temperature sensors were bonded to the surfaces of structures with subsurface defects or thickness variations. Both during and following the application of a thermal heat flux to the surface, the individual Bragg grating sensors measured the temporal and spatial temperature variations. The investigated structures included a 10-ply composite specimen with subsurface delaminations of various sizes and depths. The data obtained from grating sensors were further analyzed with thermal modeling to reveal particular characteristics of the interested areas. These results were found to be consistent with those from conventional thermography techniques. Limitations of the technique were investigated using both experimental and numerical simulation techniques. Methods for performing in-situ structural health monitoring are discussed.

Wu, Meng-Chou↗

Point and extended defects in heteroepitaxial 𝛽−G⁡a 2 ⁢O 3 films

G⁡a 2 ⁢O 3 is emerging as an excellent potential semiconductor for high power and optoelectronic devices. However, the successful development of G⁡a 2⁢ O 3 in a wide range of applications requires a full understanding of the role and nature of its point and extended defects. Here, in this work, high quality epitaxial G⁡a 2 ⁢O 3 films were grown on sapphire substrates by metal-organic chemical vapor deposition and fully characterized in terms of structural, optical, and electrical properties. Then defects in the films were investigated by a combination of depth-resolved Doppler broadening and lifetime of positron annihilation spectroscopies and thermally stimulated emission (TSE). Positron annihilation techniques can provide information about the nature and concentration of defects in the films, while TSE reveals the energy level of defects in the bandgap. Despite very good structural properties, the films exhibit short positron diffusion length, which is an indication of high defect density and long positron lifetime, a sign for the formation of Ga vacancy related defects and large vacancy clusters. These defects act as deep and shallow traps for charge carriers as revealed from TSE, which explains the reason behind the difficulty of developing conductive G⁡a 2 ⁢O 3 films on non-native substrates. Positron lifetime measurements also show nonuniform distribution of vacancy clusters throughout the film depth. Further, the work investigates the modification of defect nature and properties through thermal treatment in various environments. It demonstrates the sensitivity of G⁡a 2 ⁢O 3 microstructures to the growth and thermal treatment environments and the significant effect of modifying defect structure on the bandgap and optical and electrical properties of G⁡a 2 ⁢O 3 .

defects↗

Inducing regioselective chemical reactivity in graphene with alkali metal intercalation

First principles calculations demonstrate that alkali metal atoms, intercalated between metal substrates and adsorbed graphene monolayers, induce localised regions of increased reactivity. The extent of this localisation is proportional to the size of the alkali atom and the strength of the graphene–substrate interaction. Thus, larger alkali atoms are more effective (e.g. K > Na > Li), as are stronger-interacting substrates (e.g. Ni > Cu). Despite the electropositivity of these alkali metal adsorbates, analysis of charge transfer between the alkali metal, the substrate and the adsorbed graphene layer indicates that charge transfer does not give rise to the observed regioselective reactivity. Instead, the increased reactivity induced in the graphene structure is shown to arise from the geometrical distortion of the graphene layer imposed by the intercalated adsorbed atom. Finally, we show that this strategy can be used with arbitrary adsorbates and substrate defects, provided such structures are stable, towards controlling the mesoscale patterning and chemical functionalisation of graphene structures.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

sp 3 -Functionalization of Single-Walled Carbon Nanotubes Creates Localized Spins

Chemical functionalization-introduced sp 3 quantum defects in single-walled carbon nanotubes (SWCNTs) have shown compelling optical properties for their potential applications in quantum information science and bioimaging. Here, we utilize temperature- and power-dependent electron spin resonance measurements to study the fundamental spin properties of SWCNTs functionalized with well-controlled densities of sp 3 quantum defects. Signatures of isolated spins that are highly localized at the sp 3 defect sites are observed, which we further confirm with density functional theory calculations. Applying temperature-dependent line width analysis and power-saturation measurements, we estimate the spin–lattice relaxation time T 1 and spin dephasing time T 2 to be around 9 μs and 40 ns, respectively. Furthermore, these findings of the localized spin states that are associated with the sp 3 quantum defects not only deepen our understanding of the molecular structures of the quantum defects but could also have strong implications for their applications in quantum information science.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Computationally guided experimental validation of divacancy defect formation in 4H-SiC

Recent research into solid-state qubits for quantum information science has focused on optically addressable spin defects such as the negatively charged nitrogen-vacancy center in diamond and the neutrally charged divacancy (VV) in 4H-SiC as scalable quantum sensors and networking qubits. Within this context, direct investigations of the structural origin and defect formation dynamics of a sub-set of the VV center in 4H-SiC remain lacking. Here, we take a systematic experimental approach guided by predictions from first-principles simulations to gain a thorough mechanistic understanding of the VV defect formation and control in 4H-SiC. We study the effect of annealing time and temperature on VV formation in high-purity semi-insulating 4H-SiC samples following electron irradiation. Three different temperatures (1123, 1273, and 1473 K) and annealing duration (from 0.5 to 72 h) are chosen to explore VV formation in different regions. We find that samples annealed at 1273 K give the highest VV-related photoluminescence (PL) intensities, in agreement with the prediction from first-principles calculations. Furthermore, the logarithmic dependence of VV-related PL intensities on the annealing duration at 1273 K indicates that 1273 K provides sufficient thermal energy for silicon vacancy migration but not for VV migration. Together, these results suggest that efficient VV formation occurs above the V Si migration temperature and below the VV migration threshold.

74 ATOMIC AND MOLECULAR PHYSICS↗

A new paradigm in electron microscopy: Automated microstructure analysis utilizing a dynamic segmentation convolutional neutral network

Over the past half century, the transmission electron microscope enabled insight into the fundamental arrangements and structures of materials. State-of-the-art electron microscopes can acquire large image datasets across multiple imaging modalities. However, the manual annotation process for feature or defect quantification may not be feasible with the modern microscope. Convolutional neural networks emerged to characterize individual microstructural features from an image in a cost-effective, consistent manner. However, many of these neural network approaches rely on thousands to hundreds of thousands of manual annotations of each feature type across hundreds of images to train the network for adequate performance. This work focused on the development and application of a pixel-wise defect detection machine-learning dynamic segmentation convolutional neural network with associated automated acquisition and postprocessing to identify microstructural features rapidly and quantitatively from a small initial dataset incorporating multiple imaging modes. The approach was demonstrated for characterization of superalloy 718 from both single image acquisition on multiple detectors to in-situ evolution captured with a single detector on a standard desktop computer to demonstrate the low barrier to entry required for widespread adoption. Pixel-by-pixel class identification was excellent with strong identification of chemically distinct phases, structurally distinct phases, and defect structures, thus demonstrating the new paradigm of machine learning-assisted characterization.

36 MATERIALS SCIENCE↗

Sculpting Nanoscale Functional Channels in Complex Oxides Using Energetic Ions and Electrons

The formation of metastable phases has attracted significant attention because of their unique properties and potential functionalities. In the present study, we demonstrate the phase conversion of energetic-ion-induced amorphous nanochannels/tracks into a metastable defect fluorite in A 2 B 2 O 7 structured complex oxides by electron irradiation. Through in situ electron irradiation experiments in a scanning transmission electron microscope, we observe electron-induced epitaxial crystallization of the amorphous nanochannels in Yb 2 Ti 2 O 7 into the defect fluorite. This energetic-electron-induced phase transformation is attributed to the coupled effect of ionization-induced electronic excitations and local heating, along with subthreshold elastic energy transfers. We also show the role of ionic radii of A-site cations (A = Yb, Gd, and Sm) and B-site cations (Ti and Zr) in facilitating the electron-beam-induced crystallization of the amorphous phase to the defect-fluorite structure. The formation of the defect-fluorite structure is eased by the decrease in the difference between ionic radii of A- and B-site cations in the lattice. Molecular dynamics simulations of thermal annealing of the amorphous phase nanochannels in A 2 B 2 O 7 draw parallels to the electron-irradiation-induced crystallization and confirm the role of ionic radii in lowering the barrier for crystallization. Furthermore, these results suggest that employing guided electron irradiation with atomic precision is a useful technique for selected area phase formation in nanoscale printed devices.

36 MATERIALS SCIENCE↗

Active site design enables industrial scale H 2 O 2 electrosynthesis with metal-free catalysts

The electrosynthesis of hydrogen peroxide (H 2 O 2 ) via a two-electron oxygen reduction reaction enables decentralized H 2 O 2 production. While metal-free carbon catalysts are sustainable and low-cost, their performance is hindered by poorly defined active sites and uncontrolled defect states. Here, we resolve these challenges through active site design and catalyst screening using fluorine (F) and nitrogen (N) codoped carbons as model materials. Statistical analysis combined with density functional theoretical calculations reveals that F-induced structural modification and defect passivation optimize OOH* binding, with F-doping and adjacent F atoms predominantly lowering abs ΔG(OOH*). Experimental results confirm that semi-ionic C–F bonds passivate defects in nitrogen-doped carbon, enhancing catalytic activity and durability. The resulting (N, F)-codoped carbon achieves nearly 100% H 2 O 2 selectivity at 0.5–0.65 V versus the reversible hydrogen electrode and maintains > 95% across 0.01–0.65 V versus the reversible hydrogen electrode. In an electrolyzer, (N, F)-codoped carbon exhibits an H 2 O 2 yield rate of 74.35 mol g cat. −1 h -1 and sustains 300 mA cm -2 for 105 hours with ~95% faradaic efficiency. Coupling the two-electron oxygen reduction reaction with methanol oxidation further reduces cell voltage and enhances productivity. This work provides a means to design efficient catalysts for industrial H 2 O 2 electrosynthesis.

H2O2 electrosynthesis↗

Defect diffusion graph neural networks (d2gnn)

SAND2025-01004O Defect Diffusion Graph Neural Networks (d2gnn) is a software tool that assists in the discovery of new materials for high-temperature, clean-energy applications. It uses advanced graph neural networks to model the relationship between material structures and their defect properties. The application helps predict how materials will behave under different conditions and accelerates the development of innovative materials. Sandia National Laboratories is a multimission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy’s National Nuclear Security Administration under contract DE-NA0003525.

Witman, Matthew [Sandia National Lab. (SNL-CA), Li↗

Characterisation of magnesium silicate hydrate phases (M-S-H): A combined approach using synchrotron-based absorption-spectroscopy and ab initio calculations

The formation of magnesium-silicate-hydrate (M-S-H) phases has been observed at the interface between cement and argillaceous rock formations. In this study the atomic structure of M-S-H and magnesium-calcium-silicate-hydrate (M-C-S-H, a mixing with Ca) was performed by Mg K-edge X-ray absorption spectroscopy combined with ab-initio calculations. The results show that all magnesium containing phases have a TOT phyllosilicate structure with silica defects creating end of silica chains and an interlayer composed of Mg bound to hydroxide groups. Significant differences are observable between the M-S-H and the M-C-S-H. Firstly, the M-C-S-H phases have an enlarged structure compared to the M-S-H phases. Secondly, the results indicate that at least two geometrically distinct Mg octahedral sites are present for all phases. It is concluded that the Mg octahedra are attached to both Si tetrahedra in a manner similarly to that in talc and, to hydroxide groups in a manner similar to that in brucite.

36 MATERIALS SCIENCE↗

Unveiling long-lived dual emission in a tetraphenylethylene-based metal–organic framework

Incorporating photoactive linkers into metal–organic frameworks (MOFs) has proved useful in improving photophysical properties of organic chromophores. This is achieved by controlling the local packing of linkers or defect engineering within the MOF. Using these ideas, we demonstrate that a tetraphenylethylene-based MOF exhibits long-lived linker-based emission out to 1 μs—substantially longer than previously reported. The emission contains two independent components whose dynamics branch from early timescales. Furthermore these findings suggest that charge recombination and distinct defect sites exist and contribute a weak yet detectable emission, and demonstrate how high-sensitivity transient photoluminescence spectroscopy can reveal unexpected populations in nominally crystalline materials.

36 MATERIALS SCIENCE↗