Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “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 703 records · Page 39
All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

First‐Principles Calculations of Quantum Efficiency for Point Defects in Semiconductors: The Example of Yellow Luminance by GaN: C N +O N and GaN:C N

Abstract Point defects play an important role in the photoelectrical properties of semiconductor materials, and they can be luminescence centers. However, the relationships among the observed luminescence wavelengths, intensities, and the microscopic processes are in most cases unknown, or depend heavily on parameter fitting. In this work, the light‐emitting quantum efficiencies for point defects using ab initio density functional theory are calculated. The study of radiation recombination for electrons and nonradiation recombination for holes is reported here. The results show that the defect C N transition between “−” and “0” charged levels and the defect C N +O N transition between “0” and “+” charged levels both may be responsible for the yellow luminescence (YL) which is observed in experiment. Moreover, the calculation shows significant thermal quenching of the YL starting at 480 K due to re‐excitation of hole into the valence band from the point defects, which is in relatively good agreement with the experimentally observed value. This work shows that it is possible to use ab initio calculations to understand the microscopic mechanisms and the competitions among different channels for the light emissions caused by defects.

Zhang, Hai‐Shan↗
DOE OSTI2015

Maternal exposures in the National Birth Defects Prevention Study: Time trends of selected exposures

Background Our objective was to describe time trends in selected pregnancy exposures in the National Birth Defects Prevention Study (NBDPS). Methods We analyzed data from the NBDPS, a multi‐site case–control study of major birth defects, for mothers of live‐born infants without birth defects (controls), with an expected date of delivery (EDD) from 1998 to 2011. Mothers from the 10 participating centers across the United States were interviewed by phone between 6 weeks and 2 years after the EDD. We focused on maternal race/ethnicity and five maternal risk factors: obesity, use of folic acid‐containing multivitamins, opioid analgesics, selective serotonin reuptake inhibitors, and loratadine because of their prevalence of use and some reports of associations with major birth defects. Prevalence time trends were examined using the Kendall's τ β test statistic. Results The exposure trend analysis included 11,724 control mothers with EDDs from 1998 to 2011. We observed a significant increase in obesity prevalence among control mothers, as well as use of selective serotonin reuptake inhibitors and loratadine. We also observed an increase in periconceptional use of folic acid‐containing multivitamins. Some of the time trends varied by race/ethnicity. No remarkable trend in the overall use of opioid analgesics was observed. The racial/ethnic distribution of mothers changed slightly during the study period. Conclusion Long‐term, population‐based case–control studies continue to be an effective way to assess exposure‐birth defects associations and provide guidance to health care providers. However, investigators examining rare outcomes covering many years of data collection need to be cognizant of time trends in exposures. Birth Defects Research (Part A) 103:703–712, 2015. © 2015 Wiley Periodicals, Inc.

Dawson, April L.↗
DOE OSTI2024

Bootstrapping smooth conformal defects in Chern-Simons-matter theories

Abstract The expectation value of a smooth conformal line defect in a CFT is a conformal invariant functional of its path in space-time. For example, in largeNholographic theories, these fundamental observables are dual to the open-string partition function in AdS. In this paper, we develop a bootstrap method for studying them and apply it to conformal line defects in Chern-Simons matter theories. In these cases, the line bootstrap is based on three minimal assumptions — conformal invariance of the line defect, largeNfactorization, and the spectrum of the two lowest-lying operators at the end of the line. On the basis of these assumptions, we solve the one-dimensional CFT on the line and systematically compute the defect expectation value in an expansion around the straight line. We find that the conformal symmetry of a straight defect is insufficient to fix the answer. Instead, imposing the conformal symmetry of the defect along an arbitrary curved line leads to a functional bootstrap constraint. The solution to this constraint is found to be unique.

Physics↗
DOE OSTI2021

Surface defects in holographic 5d SCFTs

We use holography to study codimension-2 surface defects in 5d SCFTs engineered by (p, q) 5-brane webs. The three-dimensional defects are realized by D3-branes ending on the brane web. We identify the holographic representation of the defects in Type IIB AdS 6 solutions as probe D3-branes, and study conformal and non-conformal defects which, respectively, preserve one half and one quarter of the supersymmetry. For a sample of 5d SCFTs, including the T N theories, we provide explicit solutions for conformal and non-conformal defects. For the conformal defects we obtain their contribution to the free energy on S 5 .

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Holographic Weyl anomalies for 4d defects in 6d SCFTs

In this note, we study 1/4- and 1/2-BPS co-dimension two superconformal defects in the 6d N = (2, 0) A N–1 SCFT at large N using their holographic descriptions as solutions of 11d supergravity. In this regime, we are able to compute the defect contribution to the sphere entanglement entropy and the change in the stress-energy tensor one-point function due to the presence of the defect using holography. From these quantities, we are then able to unambiguously compute the values for two of the twenty-nine total Weyl anomaly coefficients that characterize 4d conformal defects in six and higher dimensions. We are able to demonstrate the consistency of the supergravity description of the defect theories with the average null energy condition on the field theory side. For each class of defects that we consider, we also show that the A-type Weyl anomaly coefficient is non-negative. Lastly, we uncover and resolve a discrepancy between the on-shell action of the 7d 1/4-BPS domain wall solutions and that of their 11d uplift.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

From large to small $$ \mathcal{N} $$ = (4, 4) superconformal surface defects in holographic 6d SCFTs

Abstract Two-dimensional (2d)$$ \mathcal{N} $$ N = (4, 4) Lie superalgebras can be either “small” or “large”, meaning their R-symmetry is either$$ \mathfrak{so} $$ so (4) or$$ \mathfrak{so} $$ so (4) ⊕$$ \mathfrak{so} $$ so (4), respectively. Both cases admit a superconformal extension and fit into the one-parameter family$$ \mathfrak{d} $$ d (2,1;γ) ⊕$$ \mathfrak{d} $$ d (2,1;γ), with parameterγ∈ (−∞,∞). The large algebra corresponds to generic values ofγ, while the small case corresponds to a degeneration limit withγ→ −∞. In 11d supergravity, we study known solutions with superisometry algebra$$ \mathfrak{d} $$ d (2,1;γ) ⊕$$ \mathfrak{d} $$ d (2,1;γ) that are asymptotically locally AdS 7 ×𝕊 4 . These solutions are holographically dual to the 6d maximally superconformal field theory with 2d superconformal defects invariant under$$ \mathfrak{d} $$ d (2,1;γ) ⊕$$ \mathfrak{d} $$ d (2,1;γ). We show that a limit of these solutions, in whichγ→ −∞, reproduces another known class of solutions, holographically dual tosmall$$ \mathcal{N} $$ N = (4, 4) superconformal defects. We then use this limit to generate new small$$ \mathcal{N} $$ N = (4, 4) solutions with finite Ricci scalar, in contrast to the known small$$ \mathcal{N} $$ N = (4, 4) solutions. We then use holography to compute the entanglement entropy of a spherical region centered on these small$$ \mathcal{N} $$ N = (4, 4) defects, which provides a linear combination of defect Weyl anomaly coefficients that characterizes the number of defect-localized degrees of freedom. We also comment on the generalization of our results to include$$ \mathcal{N} $$ N = (0,4) surface defects through orbifolding.

Physics↗
DOE OSTI2022

Entropy variations and light ray operators from replica defects

We study the defect operator product expansion (OPE) of displacement operators in free and interacting conformal field theories using replica methods. We show that as n approaches 1 a contact term can emerge when the OPE contains defect operators of twist d - 2. For interacting theories and general states we give evidence that the only possibility is from the defect operator that becomes the stress tensor in the n → 1 limit. This implies that the quantum null energy condition (QNEC) is always saturated for CFTs with a twist gap. As a check, we show independently that in a large class of near vacuum states, the second variation of the entanglement entropy is given by a simple correlation function of averaged null energy operators as studied by Hofman and Maldacena. This suggests that sub-leading terms in the defect OPE are controlled by a defect version of the spin-3 non-local light ray operator and we speculate about the possible origin of such a defect operator. For free theories this contribution condenses to a contact term that leads to violations of QNEC saturation.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

Layered double hydroxides with atomic-scale defects for superior electrocatalysis

Atomic composition tuning and defect engineering are effective strategies to enhance the catalytic performance of multicomponent catalysts by improving the synergetic effect; however, it remains challenging to dramatically tune the active sites on multicomponent materials through simultaneous defect engineering at the atomic scale because of the similarities of the local environment. Here in this paper, using the oxygen evolution reaction (OER) as a probe reaction, we deliberately introduced base-soluble Zn(II) or Al(III) sites into NiFe layered double hydroxides(LDHs), which are one of the best OER catalysts. Then, the Zn(II) or Al(III) siteswere selectively etched to create atomic M(II)/M(III) defects, which dramatically enhanced the OER activity. At a current density of 20 mA·cm -2 , only 200 mV overpotential was required to generate M(II) defect-rich NiFe LDHs, which is the best NiFe-based OER catalyst reported to date. Density functional theory(DFT) calculations revealed that the creation of dangling Ni–Fe sites (i.e., unsaturated coordinated Ni–Fe sites) by defect engineering of a Ni–O–Fe site at the atomic scale efficiently lowers the Gibbs free energy of the oxygen evolution process. This defect engineering strategy provides new insights into catalysts at the atomic scale and should be beneficial for the design of a variety of catalysts.

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

PyDII: A python framework for computing equilibrium intrinsic point defect concentrations and extrinsic solute site preferences in intermetallic compounds

Point defects play an important role in determining the structural stability and mechanical behavior of intermetallic compounds. To help quantitatively understand the point defect properties in these compounds, we developed PyDII, a Python program that performs thermodynamic calculations of equilibrium intrinsic point defect concentrations and extrinsic solute site preferences in intermetallics. The algorithm implemented in PyDII is built upon a dilute-solution thermodynamic formalism with a set of defect excitation energies calculated from first-principles density-functional theory methods. The analysis module in PyDII enables automated calculations of equilibrium intrinsic antisite and vacancy concentrations as a function of composition and temperature (over ranges where the dilute solution formalism is accurate) and the point defect concentration changes arising from addition of an extrinsic substitutional solute species. To demonstrate the applications of PyDII, we provide examples for intrinsic point defect concentrations in NiAl.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Helium-implantation-induced lattice strains and defects in tungsten probed by X-ray micro-diffraction

Tungsten is the main candidate material for plasma-facing armour components in future fusion reactors. Bombardment with energetic fusion neutrons causes collision cascade damage and defect formation. Interaction of defects with helium, produced by transmutation and injected from the plasma, modifies defect retention and behaviour. Here we investigate the residual lattice strains caused by different doses of helium-ion-implantation into tungsten and tungsten-rhenium alloys. Energy and depth-resolved synchrotron X-ray micro-diffraction uniquely permits the measurement of lattice strain with sub-micron 3D spatial resolution and ~10 -4 strain sensitivity. Increase of helium dose from 300 appm to 3000 appm increases volumetric strain by only ~2.4 times, indicating that defect retention per injected helium is ~3 times higher at low helium doses. This suggests defect retention is not a simple function of implanted helium dose, but strongly depends on material composition and presence of impurities. Conversely, analysis of W-1 wt% Re alloy samples and of different crystal orientations shows that both the presence of rhenium, and crystal orientation, have a comparatively small effect on defect retention. These insights are key for the design of armour components in future reactors where it will be essential to account for irradiation-induced dimensional change when predicting component lifetime and performance.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Core Level Shifts of Hydrogenated Pyridinic and Pyrrolic Nitrogen in the Nitrogen-Containing Graphene-Based Electrocatalysts: In-Plane vs Edge Defects

A combination of N 1s X-ray photoelectron spectroscopy (XPS) and first principles calculations of nitrogen-containing model electrocatalysts was used to elucidate the nature of the nitrogen defects that contribute to the binding energy (BE) range of the N 1s XPS spectra of these materials above ~400 eV. Experimental core level shifts were obtained for a set of model materials, namely N-doped carbon nanospheres, Fe–N–carbon nanospheres, polypyrrole, polypyridine, and pyridinium chloride, and were compared to the shifts calculated using density functional theory. The results confirm that the broad peak positioned at ~400.7 eV in the N 1s XPS spectra of N-containing catalysts, which is typically assigned to pyrrolic nitrogen, contains contributions from other hydrogenated nitrogen species such as hydrogenated pyridinic functionalities. Namely, N 1s BEs of hydrogenated pyridinic-N and pyrrolic-N were calculated as 400.6 and 400.7 eV, respectively, using the Perdew–Burke–Ernzerhof exchange-correlation functional. A special emphasis was placed on the study of the differences in the XPS imprint of N-containing defects that are situated in the plane and on the edges of the graphene sheet. Density functional theory calculations for BEs of the N 1s of in-plane and edge defects show that hydrogenated N defects are more sensitive to the change in the chemical environment in the carbon matrix than the non-hydrogenated N defects. In conclusion, calculations also show that edge-hydrogenated pyridinic-N and pyrrolic-N defects only contribute to the N 1s XPS peak located at ~400.7 eV if the graphene edges are oxygenated or terminated with bare carbon atoms.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Identifying Topological Defects in Lamellar Phases through Contour Analysis of Complex Wave Fields

Lamellar phases frequently contain structural imperfections that significantly affect their behaviors and properties. Our previous research successfully reconstructed real-space configurations of defective lamellar phases from diffuse scattering patterns, indicating the presence of phase vortices as a potential method for identifying topological defects disrupting the smectic ordering. Here, this report presents a mathematical framework using regularized wave fields to represent defective lamellar structures in real space. Phase singularities, resulting from the interference of random waves and indicating lamellar order disruption, are identified through a contour integral. These wave fields, derived from coherent scattering in reciprocal space, were validated via computational benchmarks analyzing small-angle neutron scattering data from AOT surfactant solutions, facilitating further statistical analysis of the defects. Our study highlights the potential to extract meaningful information about topological defects in lyotropic phases by inversely analyzing experimentally measured two-point static correlations. Our method allows for detailed structural analysis of various lyotropic phases, both particulate and nonparticulate, in their quiescent states and facilitates quantitative investigation of defects’ role in phase transitions. By integrating small-angle scattering, deep learning, and vortex tangle analysis, our comprehensive approach shows promise in addressing complex challenges in the structural analysis of soft matter systems.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Crystalline Si Surface Passivation with Nafion for Bulk Defects Detection with Electron Paramagnetic Resonance

Here, in monocrystalline Si (c-Si) solar cells, identification and mitigation of bulk defects are crucial to achieving a high photoconversion efficiency. To spectroscopically detect defects in the c-Si bulk, it is desirable to passivate the surface defects. Passivation of the c-Si surface with dielectrics such as Al 2 O 3 and SiNx requires deposition at elevated temperatures, which can influence defects in the bulk. Herein, we report on the passivation of different Czochralski (Cz) Si wafer surfaces by an organic copolymer, Nafion. We test the efficacy of the surface passivation at temperatures ranging from 6 to 473 K to detect bulk defects using electron paramagnetic resonance (EPR) spectroscopy. By comparing with state-of-the-art passivation layers, including Al 2 O 3 and liquid HF/HCl, we found that at room temperature, Nafion can provide comparable passivation of n-type Cz Si with an implied open-circuit voltage (iV oc ) of 713 mV and a recombination current prefactor J o of 5 fA/cm 2 . For p-type Cz Si, we obtained an iV oc of 682 mV with a J o of 22.4 fA/cm 2 . Scanning electron microscopy and photoluminescence reveal that Nafion can also be used to passivate the surface of c-Si solar cell fragments scribed from a solar cell module by using a laser. Consistent with previous studies, analysis of the EPR spectroscopy data confirms that the H-terminated surface is necessary, and fixed negative charge in Nafion is responsible for the field-effect passivation. While the surface passivation quality was maintained for almost 24 h, which is sufficient for spectroscopic measurements, the passivation degraded over longer durations, which can be attributed to surface SiO x growth. These results show that Nafion is a promising room-temperature surface passivation technique to study bulk defects in c-Si.

14 SOLAR ENERGY↗
DOE OSTI2024

Atomic-scale visualization of defect-induced localized vibrations in GaN

Phonon engineering is crucial for thermal management in GaN-based power devices, where phonon-defect interactions limit performance. However, detecting nanoscale phonon transport constrained by III-nitride defects is challenging due to limited spatial resolution. Here, we used advanced scanning transmission electron microscopy and electron energy loss spectroscopy to examine vibrational modes in a prismatic stacking fault in GaN. By comparing experimental results with ab initio calculations, we identified three types of defect-derived modes: localized defect modes, a confined bulk mode, and a fully extended mode. Additionally, the PSF exhibits a smaller phonon energy gap and lower acoustic sound speeds than defect-free GaN, suggesting reduced thermal conductivity. Our study elucidates the vibrational behavior of a GaN defect via advanced characterization methods and highlights properties that may affect thermal behavior.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Quantum guidelines for solid-state spin defects

Defects with associated electron and nuclear spins in solid-state materials have a long history relevant to quantum information science going back to the first spin echo experiments with silicon dopants in the 1950s. Since the turn of the century, the field has rapidly spread to a vast array of defects and host crystals applicable to quantum communication, sensing, and computing. From simple spin resonance to long-distance remote entanglement, the complexity of working with spin defects is fast advancing, and requires an in-depth understanding of their spin, optical, charge, and material properties in this modern context. This is especially critical for discovering new relevant systems dedicated to specific quantum applications. In this review, we therefore expand upon all the key components with an emphasis on the properties of defects and the host material,on engineering opportunities and other pathways for improvement. Finally, this review aims to be as defect and material agnostic as possible, with some emphasis on optical emitters,providing a broad guideline for the field of solid-state spin defects for quantum information.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Mesoscopic theory of defect ordering–disordering transitions in thin oxide films

Abstract Ordering of mobile defects in functional materials can give rise to fundamentally new phases possessing ferroic and multiferroic functionalities. Here we develop the Landau theory for strain induced ordering of defects (e.g. oxygen vacancies) in thin oxide films, considering both the ordering and wavelength of possible instabilities. Using derived analytical expressions for the energies of various defect-ordered states, we calculated and analyzed phase diagrams dependence on the film-substrate mismatch strain, concentration of defects, and Vegard coefficients. Obtained results open possibilities to create and control superstructures of ordered defects in thin oxide films by selecting the appropriate substrate and defect concentration.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Molecular coupling competing with defects within insulator of the magnetic tunnel junction-based molecular spintronics devices

Nearly 70 years old dream of incorporating molecule as the device element is still challenged by competing defects in almost every experimentally tested molecular device approach. This paper focuses on the magnetic tunnel junction (MTJ) based molecular spintronics device (MTJMSD) method. An MTJMSD utilizes a tunnel barrier to ensure a robust and mass-producible physical gap between two ferromagnetic electrodes. MTJMSD approach may benefit from MTJ's industrial practices; however, the MTJMSD approach still needs to overcome additional challenges arising from the inclusion of magnetic molecules in conjunction with competing defects. Molecular device channels are covalently bonded between two ferromagnets across the insulating barrier. An insulating barrier may possess a variety of potential defects arising during the fabrication or operational phase. This paper describes an experimental and theoretical study of molecular coupling between ferromagnets in the presence of the competing coupling via an insulating tunnel barrier. We discuss the experimental observations of hillocks and pinhole-type defects producing inter-layer coupling that compete with molecular device elements. We performed theoretical simulations to encompass a wide range of competition between molecules and defects. Monte Carlo Simulation (MCS) was used for investigating the defect-induced inter-layer coupling on MTJMSD. Our research may help understand and design molecular spintronics devices utilizing various insulating spacers such as aluminum oxide (AlOx) and magnesium oxide (MgO) on a wide range of metal electrodes. This paper intends to provide practical insights for researchers intending to investigate the molecular device properties via the MTJMSD approach and do not have a background in magnetic tunnel junction fabrication.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Thiol-based defect healing of WSe 2 and WS 2

Recent research on two-dimensional (2D) transition metal dichalcogenides (TMDCs) has led to remarkable discoveries of fundamental phenomena and to device applications with technological potential. Large-scale TMDCs grown by chemical vapor deposition (CVD) are now available at continuously improving quality, but native defects and natural degradation in these materials still present significant challenges. Spectral hysteresis in gate-biased photoluminescence (PL) measurements of WSe 2 further revealed long-term trapping issues of charge carriers in intrinsic defect states. To address these issues, we apply here a two-step treatment with organic molecules, demonstrating the “healing” of native defects in CVD-grown WSe 2 and WS 2 by substituting atomic sulfur into chalcogen vacancies. We uncover that the adsorption of thiols provides only partial defect passivation, even for high adsorption quality, and that thiol adsorption is fundamentally limited in eliminating charge traps. However, as soon as the molecular backbone is trimmed and atomic sulfur is released to the crystal, both bonds of the sulfur are recruited to passivate the divalent defect and the semiconductor quality improves drastically. Time-dependent X-ray photoelectron spectroscopy (XPS) is applied here together with other methods for the characterization of defects, their healing, leading energies and occupation. First-principles calculations support a unified picture of the electronic passivation of sulfur-healed WSe 2 and WS 2 . This work provides a simple and efficient method for improving the quality of 2D semiconductors and has the potential to impact device performance even after natural degradation.

36 MATERIALS SCIENCE↗