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At least 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Quantifying the dislocation content of atomically resolved grain boundary line defects using the Nye tensor

The Nye tensor, which quantifies the density of Burgers vector for a given dislocation line direction, can be effectively used to characterize dislocation content in bulk crystals from atomic-resolution transmission electron microscopy images. The Nye tensor can be calculated from these images, in part because the reference state is simply defined by the lattice of the perfect crystal. The application of the Nye tensor to interfacial line defects, for which the natural reference state is the dichromatic pattern of the two grains in their reference orientation, poses additional challenges. In this work, we present a method that employs the Nye tensor to characterize the edge dislocation content of line defects at grain boundaries from atomic-resolution images. This approach enables us to rapidly characterize all edge dislocation content along a grain boundary. Additionally, the Nye tensor provides information about line defect core structure. Finally, we demonstrate this method on two exemplar defects: a twin boundary disconnection and a facet junction in face-centered cubic Au.

Crystallographic defects↗
DOE OSTI2024

Imaging of dark line defect growth in high-power diode laser cavities using broadband near infrared light emission from the laser cavity

An in situ and nondestructive technique is developed to image the formation and evolution of dark line defects in the cavity of a high-power diode laser. Here, the technique uses broadband near infrared emission that originates in the laser's core layers and enables defects to be imaged with high spatial resolution through the substrate. In particular, it enables defect imaging through the substrate of shorter wavelength lasers, even when the substrate is opaque near the lasing wavelength. The evolution of dark line defects during aging is studied in several devices, with correlations established between the observed characteristics of defect growth and changes in device parameters such as optical power, operating wavelength, threshold current, and slope efficiency. Gradual degradation is found to be associated with dark line defects that slowly propagate from dark spots that are present in the device interior in its fresh (unaged) condition, rather than propagating from spots that are formed during aging, suggesting a strategy to screen fresh devices for expected reliability. This defect growth phenomenon is found to be particularly evident in the dark spots near the output facet.

47 OTHER INSTRUMENTATION↗
NASA NTRS2016

Origins of Line Defects in Self-Reacting Friction Stir Welds and Their Impact on Weld Quality

Friction stir welding (FSWing) is a solid state joining technique which reduces the occurrence of typical defects formed in fusion welds, especially of highly alloyed metals. Although the process is robust for aluminum alloys, occasional reductions in the strength of FSWs have been observed. Shortly after the NASA-MSFC implemented a variation of FSW called self-reacting (SR), low strength properties were observed. At that time, this reduction in strength was attributed to a line defect. At that time, the limited data suggested that the line defect was related to the accumulation of native oxides that form on the weld lands and faying surfaces. Through a series of improved cleaning methods, tool redesign, and process parameter modifications, the reduction in the strength of the SR-FSWs was eliminated. As more data has been collected, the occasional reduction in the strength of SR-FSW still occurs. These occasional reductions indicate a need to reexamine the underlying causes. This study builds off a series of self reacting (SR)-FSWs that were made in 3 different thickness panels of AA2219 (0.95, 1.27 and 1.56 cm) at 2 different weld pitches. A bead on plate SR-FSW was also made in the 1.56 cm thick panel to understand the contribution of the former faying surfaces. Copper tracer studies were used to understand the flow lines associated with the weld tool used. The quality of the SR-FSWs was evaluated from tensile testing at room temperature. Reductions in the tensile strength were observed in some weldments, primarily at higher weld pitch or tool rotations. This study explores possible correlations between line defects and the reduction of strength in SR-FSWs. Results from this study will assist in a better understand of the mechanisms responsible for reduced tensile strength and provide methodology for minimizing their occurrence.

Schneider, Judy↗
DOE OSTI2024

Approach and rotation of reconnecting topological defect lines in liquid crystal

Topological defects are a universal concept across many disciplines, such as crystallography, liquid-crystalline physics, low-temperature physics, cosmology, and even biology. In nematic liquid crystals, topological defects called disclinations have been widely studied. For their three-dimensional (3D) dynamics, however, only recently have theoretical approaches dealing with fully 3D configurations been reported. Further, recent experiments have observed 3D disclination line reconnections, a phenomenon characteristic of defect line dynamics, but detailed discussions were limited to the case of approximately parallel defects. In this paper, we focus on the case of two disclination lines that approach at finite angles and lie in separate planes, a more fundamentally 3D reconnection configuration. Observing and analyzing such reconnection events, we find the square-root law of the distance between disclinations and the decrease of the interdisclination angle over time. We compare the experimental results with theory and find qualitative agreement on the scaling of distance and angle with time, but quantitative disagreement on distance and angle relative mobilities. To probe this disagreement, we derive the equations of motion for systems with reduced twist constant and also carry out simulations for this case. These, together with the experimental results, suggest that deformations of disclinations may be responsible for the disagreement. Published by the American Physical Society 2024

36 MATERIALS SCIENCE↗
DOE OSTI2024

Approach and rotation of reconnecting topological defect lines in liquid crystal

Topological defects are a universal concept across many disciplines, such as crystallography, liquid-crystalline physics, low-temperature physics, cosmology, and even biology. In nematic liquid crystals, topological defects called disclinations have been widely studied. For their three-dimensional (3D) dynamics, however, only recently have theoretical approaches dealing with fully 3D configurations been reported. Further, recent experiments have observed 3D disclination line reconnections, a phenomenon characteristic of defect line dynamics, but detailed discussions were limited to the case of approximately parallel defects. In this paper, we focus on the case of two disclination lines that approach at finite angles and lie in separate planes, a more fundamentally 3D reconnection configuration. Observing and analyzing such reconnection events, we find the square-root law of the distance between disclinations and the decrease of the interdisclination angle over time. We compare the experimental results with theory and find qualitative agreement on the scaling of distance and angle with time, but quantitative disagreement on distance and angle relative mobilities. To probe this disagreement, we derive the equations of motion for systems with reduced twist constant and also carry out simulations for this case. These, together with the experimental results, suggest that deformations of disclinations may be responsible for the disagreement.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Longitudinal position dependence of dark line defect growth rate in high-power diode lasers at 790 nm

Using a nondestructive, in situ near-infrared defect imaging technique, we obtained time-resolved images of dark line defect (DLD) growth in the cavities of several high-power 790-nm diode lasers and calculated individual DLD growth rates. A clear longitudinal spatial dependence in the DLD growth rate was observed, in which the DLD growth rate was faster near the anti-reflective (AR) facet. Longitudinal spatial hole burning simulation results indicate that the total photon density increases toward the AR facet, while the carrier density decreases toward the AR facet. Here, these results suggest that photon absorption plays a key role in enhancing DLD growth beyond the contribution of the traditional carrier capture mechanism. Asymmetric DLD growth that was preferentially directed toward the high-reflectivity facet was also observed, providing further support for the role of photon absorption in the growth process. To account for these findings, we propose a photon-accelerated mechanism for the enhancement of DLD growth in which the slower carrier capture process in the traditional recombination-enhanced dislocation glide mechanism is replaced by a faster photon absorption process.

Engineering - Electronic and electrical engineerin↗
DOE OSTI2025

Commuting Line Defects At $q^N$ = 1

Here, we explain the physical origin of a curious property of algebras $\mathcal{A}_{\mathfrak{q}}$ which encode the rotation-equivariant fusion ring of half-BPS line defects in four-dimensional $\mathcal{N}$ = 2 supersymmetric quantum field theories. These algebras are a quantization of the algebras of holomorphic functions on the three-dimensional Coulomb branch of the SQFTs, with deformation parameter log $\mathfrak{q}$. They are known to acquire a large center, canonically isomorphic to the undeformed algebra, whenever $\mathfrak{q}$ is a root of unity. We give a physical explanation of this fact. We also generalize the construction to characterize the action of this center in the $\mathcal{A}_{\mathfrak{q}}$-modules associated to three-dimensional $\mathcal{N}$ = 2 boundary conditions. Finally, we use dualities to relate this construction to a construction in the Kapustin–Witten twist of four-dimensional $\mathcal{N}$ = 4 gauge theory. These considerations give simple physical explanations of certain properties of quantized skein algebras and cluster varieties, and quantum groups, when the deformation parameter is a root of unity.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
NASA NTRS1992

Cathodoluminescence and transmission electron microscopy study of dark line defects in thick In(0.2)Ga(0.8)As/GaAs multiple quantum wells

TEM and cathodoluminescence (CL) imaging and spectroscopy have been performed on In(0.2)Ga(0.8)As/GaAs MQW structures. Cross-sectional and plan-view TEM demonstrates that misfit dislocations (MDs) are confined to the MQW-to-GaAs interfacial regions. The observed large variation in the exciton luminescence intensity is interpreted as due to the presence of nonradiative recombination centers spread homogeneously in the MQW region away from interface MDs. These nonradiative recombination centers compete with exciton and midgap radiative centers at wavelengths of 950 nm and 1000-1600 nm, respectively, resulting in spatiallty correlated dark line defects for all CL imaging wavelengths.

Rich, D. H.↗
NASA NTRS2003

X-Ray Diffraction and Imaging Study of Imperfections of Crystallized Lysozyme with Coherent X-Rays

Phase-sensitive x-ray diffraction imaging and high angular-resolution diffraction combined with phase contrast radiographic imaging are employed to characterize defects and perfection of a uniformly grown tetragonal lysozyme crystal in symmetric Laue case. The fill width at half-maximum (FWHM) of a 4 4 0 rocking curve measured from the original crystal is approximately 16.7 arcseconds, and defects, which include point defects, line defects, and microscopic domains, have been clearly observed in the diffraction images of the crystal. The observed line defects carry distinct dislocation features running approximately along the <110> growth front, and they have been found to originate mostly at a central growth area and occasionally at outer growth regions. Individual point defects trapped at a crystal nucleus are resolved in the images of high sensitivity to defects. Slow dehydration has led to the broadening of the 4 4 0 rocking curve by a factor of approximately 2.4. A significant change of the defect structure and configuration with drying has been revealed, which suggests the dehydration induced migration and evolution of dislocations and lattice rearrangements to reduce overall strain energy. The sufficient details of the observed defects shed light upon perfection, nucleation and growth, and properties of protein crystals.

Hu, Zheng-Wei↗
NASA NTRS1985

Oxygen and carbon in silicon

The properties of the early transistors were determined by the minority-carrier lifetime, as is the silicon photovoltaic solar cell. Most of the devices on the modern integrated circuits are majority carrier devices, in part to avoid this lifetime dependence. The micro-electronics industry typically starts with wafers with a minority-carrier lifetime of 1000 micro-seconds, but during device fabrication this lifetime is reduced to beflow 1 micro-second, in spite of extraordinary cleanliness and precautions. Process-induced defects (PID) include point defects, defect complexes, line defects, and bulk precipitates. One of the aspects that needs to be better understood is the nature of minority carrier recombination at line defects and at precipitates. Some of the PIDs are known to be related to the fast-diffusers of the iron-series transition elements. One of the common techniques of dealing with these elements is intrinsic gettering by the oxygen precipitates. But even in the gettered state, there may be a residual effect on the lifetime. Oxygen is an almost ubiquitous impurity in silicon and plays an important role in both integrated circuits and solar cells. The isolated oxygen interstitial is electrically inactive, but in its various aggregated forms it has a variety of electrical activities. The agglomeration and precipitation of oxygen, including impurity gettering and the complicating role of carbon, is discussed.

Corbett, J. W.↗
NASA NTRS2009

Chromosomal Aberrations in DNA Repair Defective Cell Lines: Comparisons of Dose Rate and Radiation Quality

Chromosome aberration yields were assessed in DNA double-strand break repair (DSB) deficient cells after acute doses of gamma-rays or high-LET iron nuclei, or low dose-rate (0.018 Gy/hr) gamma-rays. We studied several cell lines including fibroblasts deficient in ATM (product of the gene that is mutated in ataxia telangiectasia patients) or NBS (product of the gene mutated in the Nijmegen breakage syndrome), and gliomablastoma cells that are proficient or lacking in DNA-dependent protein kinase, DNA-PK activity. Chromosomes were analyzed using the fluorescence in-situ hybridization (FISH) chromosome painting method in cells at the first division post-irradiation and chromosome aberrations were identified as either simple exchanges (translocations and dicentrics) or complex exchanges (involving >2 breaks in 2 or more chromosomes). Gamma radiation induced higher yields of both simple and complex exchanges in the DSB repair defective cells than in the normal cells. The quadratic dose-response terms for both chromosome exchange types were significantly higher for the ATM and NBS defective lines than for normal fibroblasts. However, the linear dose-response term was significantly higher only for simple exchanges in the NBS cells. Large increases in the quadratic dose response terms indicate the important roles of ATM and NBS in chromatin modifications that facilitate correct DSB repair and minimize aberration formation. Differences in the response of AT and NBS deficient cells at lower doses suggests important questions about the applicability of observations of radiation sensitivity at high dose to low dose exposures. For all iron nuclei irradiated cells, regression models preferred purely linear and quadratic dose responses for simple and complex exchanges, respectively. All the DNA repair defective cell lines had lower Relative biological effectiveness (RBE) values than normal cells, the lowest being for the DNA-PK-deficient cells, which was near unity. To further investigate the sensitivity differences for low and low high doses, we performed chronic low dose-rate irradiation, and have begun studies with ATM and Nibrin inhibitors and siRNA knockout of these proteins. Results support the conclusion that for the endpoint of simple chromosomal aberrations (translocation or dicentrics), the increased radiation sensitivity of AT cells found at high doses (>1 Gy) does not carry over to low doses or doserates, while NBS cells show increased sensitivity for both high and low dose exposures.

George, K. A.↗
DOE OSTI2024

Self-consistent solution of the Frank–Bilby equation for interfaces containing disconnections

The quantized Frank–Bilby equation can be used to identify interfacial line defect array configurations which relax the misorientation and/or misfit of a coherent crystalline interface. These line defect arrays may be comprised of dislocations and/or disconnections, which are interfacial steps with dislocation character. When an interface contains disconnections, solution of the quantized Frank–Bilby equation is complicated by the fact that the habit plane orientation is not known in advance because it depends on the unknown spacing of the disconnection array. We present a root-finding-based method for addressing this issue, enabling a self-consistent solution for arbitrary defect content. Our method has been implemented in an open-source code which enumerates all possible solutions given a list of candidate line defects. Two cases are presented employing the code: a misoriented FCC twin boundary and an FCC/BCC phase boundary with the Nishiyama-Wasserman orientation relationship. Both cases exhibit more than 10,000 solutions to the Frank–Bilby equation, with several hundred solutions categorized as ‘‘low energy’’ and thus plausible configurations for the actual interface. The resulting set of solutions can be utilized to predict and understand the properties of a given interface.

42 ENGINEERING↗
NASA NTRS2004

Diffraction and Imaging Study of Imperfections of Protein Crystals with Coherent X-rays

High angular-resolution x-ray diffraction and phase contrast x-ray imaging were combined to study defects and perfection of protein crystals. Imperfections including line defects, inclusions and other microdefects were observed in the diffraction images of a uniformly grown lysozyme crystal. The observed line defects carry distinct dislocation features running approximately along the <110> growth front and have been found to originate mostly in a central growth area and occasionally in outer growth regions. Slow dehydration led to the broadening of a fairly symmetric 4 4 0 rocking curve by a factor of approximately 2.6, which was primarily attributed to the dehydration-induced microscopic effects that are clearly shown in diffraction images. X-ray imaging and diffraction characterization of the quality of apoferritin crystals will also be discussed in the presentation.

Hu, Z. W.↗
NASA NTRS2024

Morphology and Luminescence Properties of Transition Metal Doped Zinc Selenide Crystals

Zinc selenide is an excellent matrix material to dope with rare-earth and transition metal to achieve mid-infrared luminescence to develop high power lasers. The luminescence, morphology and refractive index is significantly affected by the doping and defects generated due to size and valency of dopants, concentration, growth process and convection during the growth. The aim of the study is to investigate effect of point and line defects generated due to low doping of iron and chromium on the emission and morphology of the zinc selenide. Luminescence and morphological properties of large iron and chromium doped zinc selenide single crystals were studied to evaluate the effect of extremely low residual impurities and defects associated with the doping process. The emission properties following both short wavelength (i.e., ultraviolet; 350 – 370 nm) excitation and longer wavelength (i.e., near infrared; 850 – 870 nm) excitation were characterized. Luminescence emission bands were identified in both doped crystals. In addition to the primary emission bands, satellite peaks and intra-center transitions were also observed. Due to local population defects associated with the residual impurities (ppm to ppb) in the Fe-ZnSe and Cr-ZnSe crystals, peak emission wavelengths were observed to shift. Raman studies using 266 and 532 – nm excitation revealed different positions of longitudinal and transverse peaks for Fe-ZnSe and Cr-ZnSe crystals, associated with different levels of defects due to the different ion sizes. The emission bands were found to decrease in intensity due to recombination of residual impurity co-dopants and complex defects generated during growth and fabrication. Cryogenic temperature analyses revealed a very clean emission band due to freezing of some of the point and line defects. An emission band observed at 980 nm for both crystals at room temperature as well as cryogenic temperatures indicates a vibronic peak in ZnSe. The scanning electron microscopy (SEM) images of the local morphology support the conclusion that small crystallites in doped crystals are also present.

Zinc selenide↗
NASA NTRS2004

Diffraction and imaging study of imperfections of crystallized lysozyme with coherent X-rays

Phase-contrast X-ray diffraction imaging and high-angular-resolution diffraction combined with phase-contrast radiographic imaging were employed to characterize defects and perfection of a uniformly grown tetragonal lysozyme crystal in the symmetric Laue case. The full-width at half-maximum (FWHM) of a 4 4 0 rocking curve measured from the original crystal was approximately 16.7 arcsec and imperfections including line defects, inclusions and other microdefects were observed in the diffraction images of the crystal. The observed line defects carry distinct dislocation features running approximately along the <1 1 0> growth front and have been found to originate mostly in a central growth area and occasionally in outer growth regions. Inclusions of impurities or formations of foreign particles in the central growth region are resolved in the images with high sensitivity to defects. Slow dehydration led to the broadening of a fairly symmetric 4 4 0 rocking curve by a factor of approximately 2.6, which was primarily attributed to the dehydration-induced microscopic effects that are clearly shown in X-ray diffraction images. The details of the observed defects and the significant change in the revealed microstructures with drying provide insight into the nature of imperfections, nucleation and growth, and the properties of protein crystals.

Muramidase/chemistry↗
DOE OSTI2024

GPU-Accelerated Solution of the Bethe–Salpeter Equation for Large and Heterogeneous Systems

We present a massively parallel GPU-accelerated implementation of the Bethe–Salpeter equation (BSE) for the calculation of the vertical excitation energies (VEEs) and optical absorption spectra of condensed and molecular systems, starting from single-particle eigenvalues and eigenvectors obtained with density functional theory. The algorithms adopted here circumvent the slowly converging sums over empty and occupied states and the inversion of large dielectric matrices through a density matrix perturbation theory approach and a low-rank decomposition of the screened Coulomb interaction, respectively. Further computational savings are achieved by exploiting the nearsightedness of the density matrix of semiconductors and insulators to reduce the number of screened Coulomb integrals. We scale our calculations to thousands of GPUs with a hierarchical loop and data distribution strategy. The efficacy of our method is demonstrated by computing the VEEs of several spin defects in wide-band-gap materials, showing that supercells with up to 1000 atoms are necessary to obtain converged results. We discuss the validity of the common approximation that solves the BSE with truncated sums over empty and occupied states. In conclusion, we then apply our GW-BSE implementation to a diamond lattice with 1727 atoms to study the symmetry breaking of triplet states caused by the interaction of a point defect with an extended line defect.

Absorption spectra↗