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Results for “Effects of 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.

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At least 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Molecular dynamics studies of lattice defect effects on tritium diffusion in zirconium

Tritium diffusion in α-Zr containing point defects such as vacancies or self-interstitial atoms (SIAs) is simulated using molecular dynamics. Point defects rapidly aggregate to form extended defects, such as 3D nanoclusters and Frank loops. The geometry of extended defects is affected by the presence of tritium. At low temperature and in the absence of tritium, vacancies aggregate to form stacking fault pyramids. Addition of tritium at these temperatures promotes aggregation of vacancies to form 3D nanoclusters, within which the tritium concentration can be sufficiently high to suggest that these defects may serve as nucleation sites for hydride precipitation. Trapping of tritium in vacancy nanocluster reduces the calculated bulk diffusivity by an amount proportional to the vacancy concentration. At high temperature, vacancy clusters change shape to form planar basal dislocation loops, which bind tritium less strongly, leading to a sharp reduction in the fraction of trapped tritium and a corresponding increase in tritium diffusivity at high temperature. In contrast, SIAs increase tritium diffusion through α-Zr. Analysis of atomic trajectories shows that tritium does not interact directly with SIAs. In conclusion, diffusion enhancement is instead related to expansion of the lattice.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Effective Defect Detection Using Instance Segmentation for NDI

Ultrasonic testing is a common Non-Destructive Inspection (NDI) method used in aerospace manufacturing. However, the complexity and size of the ultrasonic scans make it challenging to identify defects through visual inspection or machine learning models. Using computer vision techniques to identify defects from ultrasonic scans is an evolving research area. In this study, we used instance segmentation to identify the presence of defects in the ultrasonic scan images of composite panels that are representative of real components manufactured in aerospace. We used two models based on Mask- RCNN (Detectron 2) and YOLO 11 respectively. Additionally, we implemented a simple statistical pre-processing technique that reduces the burden of requiring custom-tailored pre-processing techniques. Our study demonstrates the feasibility and effectiveness of using instance segmentation in the NDI pipeline by significantly reducing data pre-processing time, inspection time, and overall costs.

computer vision techniques↗
DOE OSTI2020

Impact of Individual Structural Defects in GaAs Solar Cells: A Correlative and In Operando Investigation of Signatures, Structures, and Effects

Defects usually degrade device performance. Thus, many techniques and effort are devoted to studying semiconductor defects. However, it is rarely known: i) how individual defects affect device performance; ii) how the impact depends on the device operating conditions; iii) how the impact varies from one defect to another; and iv) how these variations are correlated to the microscopic-scale defect structure. To address these crucial questions, an array of correlative and spatially resolved techniques, including electroluminescence, photoluminescence, Raman, I–V characteristics, and high-resolution electron microscopy, are used to characterize dislocation defects in GaAs solar cells. Significantly, the study is carried out in a series mode and in operando. This approach provides quantitative and definitive correlation between the atomistic structure of defects and their explicit effects on device performance, thus giving unprecedented insight into defect physics.

dislocation defects↗
DOE OSTI2021

Effects of Radiation-Induced Defects on Corrosion

The next generation of nuclear reactors will expose materials to conditions that, in some cases, are even more extreme than those in current fission reactors, inevitably leading to new materials science challenges. Radiation-induced damage and corrosion are two key phenomena that must be understood both independently and synergistically, but their interactions are often convoluted. In the light water reactor community, a tremendous amount of work has been done to illuminate irradiation-corrosion effects, and similar efforts are under way for heavy liquid metal and molten salt environments. While certain effects, such as radiolysis and irradiation-assisted stress corrosion cracking, are reasonably well established, the basic science of how irradiation-induced defects in the base material and the corrosion layer influence the corrosion process still presents many unanswered questions. In this review, we summarize the work that has been done to understand these coupled extremes, highlight the complex nature of this problem, and identify key knowledge gaps.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Simulated effect of defect volume and location on very high cycle fatigue of laser beam powder bed fused AlSi10Mg

This study quantifies the interaction between volumetric defect location and size on the very high cycle fatigue (VHCF) of laser beam powder bed fused (LB-PBF) AlSi10Mg. Crystal plasticity finite element method (CPFEM) simulations were used to investigate the effects of defect location and size on the driving force for crack initiation. The CPFEM model was calibrated against uniaxial and cyclic experimental data of LB-PBF AlSi10Mg. Defect characteristics were informed by experimental data from the specimens produced in various geometries to create realistic representative volume elements (RVEs) with equivalent volume fractions of defects. By embedding defects of varying sizes and locations within the RVEs, fatigue indicator parameters (FIPs) were calculated to analyze the impact of defects’ characteristics on fatigue performance. Different combinations of defect volume and locations were generated for various microstructure instantiations, providing insight into extreme value fatigue responses. Larger defect volumes located on free surfaces consistently generated the highest FIPs, suggesting defect size and boundary proximity intensify stress concentration effects. RVEs with multiple smaller defects produced lower FIPs than those with single large critical defects. These findings underscore the critical role of defect characteristics on fatigue life, providing a foundation for future predictive modeling in fatigue-sensitive AM applications.

AlSi10Mg↗
DOE OSTI2022

Predicting Oxygen Off-Stoichiometry and Hydrogen Incorporation in Complex Perovskite Oxides

Chemically and structurally complex solid compounds, including those with significant off-stoichiometry, are rapidly extending new material functionality across a variety of applications. Accelerated development of these compounds requires accurate predictions of material defect properties including effective defect formation energies and equilibrium defect concentrations. Traditional first-principles approaches typically examine dilute defect concentrations and relatively ordered atomic structures to identify the lowest energy defect sites. These approaches are rarely suitable for describing the disorder present in these systems and its influence on defect formation, which can lead to unphysically large predictions for defect concentrations. Here, we demonstrate a new method to accurately predict the temperature and pressure dependence of oxygen vacancy concentrations and proton interstitial concentrations in complex oxides. This method extends standard dilute defect calculations to incorporate atomic and magnetic disorder, employs the ensemble descriptions of defect sites resulting in improved predictions of defect formation energies, and accounts for effects beyond the dilute defect limit. To demonstrate our method, we show that the predicted defect concentrations in perovskites used as ceramic fuel cell cathodes, including Ba0.5Sr0.5Fe0.8Zn0.2O3-d, Ba0.5Sr0.5Co0.8Fe0.2O3-d, and BaCo1-x-y-zFexZryYzO3-d, are in good agreement with experimental values, thereby opening the door for predictive design of complex oxides by these applications.

DFT↗
DOE OSTI2020

HCOOH Decomposition on Sub-Nanometer Pd 6 Cluster Catalysts: The Effect of Defective Boron Nitride Supports Through First Principles

The catalytic properties of a hexagonal boron nitride- (h-BN) supported Pd 6 sub-nanometer cluster in the context of formic acid (HCOOH) decomposition were studied by means of periodic Density Functional Theory (DFT) calculations. The effect of support defectivity – boron (h-B v N) and nitrogen (h-BN v ) monovacancies – on the competition between the formate (HCOO)- and carboxyl (COOH)-mediated decomposition pathways was analyzed. Defects are responsible for charge-transfer leading to a positively or negatively charged cluster, and open new reactive channels in which vacancy-mediated dehydrogenation pathways can occur. Pd 6 cluster reconstructions, induced by the adsorption of reaction intermediates and by the presence of monovacancies in the support, greatly stabilize the formation of CO from COOH, which could drastically decrease the selectivity towards hydrogen production. Here, a simplified descriptor-based analysis, based on selected thermochemical quantities calculated on charged cluster models, suggests that Pd 6 sub-nanometer clusters supported on pristine h-BN and h-BN v can be more selective than Pd 6 supported on defective h-B v N towards HCOOH dehydrogenation.

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

High-fidelity micromechanical modeling of the effects of defects on damage and creep behavior in single tow ceramic matrix composite

Despite the superior properties of ceramic matrix composites (CMCs), their fabrication process generates inevitable defects with high density that significantly influence material integrity and residual useful life. Recent efforts have focused on CMC property prediction and investigation of their different inelastic mechanisms, but very limited work exists on understanding the influence of defects on inelastic responses of CMCs. Here, we introduce a three-dimensional micromechanics computational framework that includes experimentally informed material microstructure and architectural variabilities to investigate CMC response in the presence of manufacturing-induced defects. A developed microstructure generation algorithm is used to generate the representative volume elements in the micromechanics models from complex material morphology information obtained from extensive characterization studies of C/SiNC and SiC/SiNC CMCs. A fracture mechanics-informed matrix damage model is reformulated, in which the model considers the growth of porosity and microcracks in the as-received material. A progressive fiber damage model as well as Orthotropic viscoplasticity creep formulation are also utilized for the study. This methodology is implemented within the micromechanics framework to investigate the complex temperature- and time-dependent load transfer and damage mechanisms of CMCs under operation loading conditions. The developed framework explores the influence of as-received defects on the damage and creep behavior in service conditions. It also provides new insights into the effect of size, shape, distribution, and location of these defects on material response. The framework is then calibrated with unidirectional CMC minicomposite results available in the literature.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Nonadiabatic Effects on Defect Diffusion in Silicon-Doped Nanographenes

Single atom impurities in graphene, substitutional silicon defects in particular, have been observed to diffuse under electron beam irradiation. However, the relative importance of elastic and inelastic scattering in facilitating their mobility remains unclear. Here, we employ excited-state electronic structure calculations to explore potential inelastic effects, and find an electronically nonadiabatic excited-state silicon diffusion pathway involving “softened” Si–C bonding that presents an ~2 eV lower diffusion barrier than the ground-state pathway. Beam-induced transition rates to this state indicate that the excited-state pathway is accessible through irradiation of the defect site. However, even in the limit of fully elastic scattering, upward nonadiabatic transitions are also possible along the diffusion coordinate, increasing the diffusion barrier and further demonstrating the potential for electronic nonadiabaticity to influence beam-induced atomic transformations in materials. Additionally, we also propose some experimentally testable signatures of such excited-state pathways.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2021

Potential defect structure effects in the volatility separation of sub-picogram quantities of fission and activation products from an irradiated UO2 matrix

Here, the use of fluorination as a rapid separation technique for quantification of trace-mass, short-lived isotopes is illustrated. Single crystal 238 UO 2 was exposed to a 14 MeV neutron source to produce mixed fission and activation products. Selective removal of trace volatile fluorides from non-volatile ones produced two results of interest. A decrease in background produced better detection and quantification of select analytes across the gamma spectrum. Second, at the very low burnup condition described, the volatility behaviors of common isotopes were altered relative to their well-established behaviors in higher burnup metal and metal oxide fuels.

Fission and activation product separations↗
DOE OSTI2021

Theoretical study of intrinsic defects in cubic silicon carbide 3C-SiC

Using the local moment counter charge (LMCC) method to accurately represent the asymptotic electrostatic boundary conditions within density functional theory supercell calculations, we present a comprehensive analysis of the atomic structure and energy levels of point defects in cubic silicon carbide (3C-SiC). Finding that the classical long-range dielectric screening outside the supercell induced by a charged defect is a significant contributor to the total energy. we describe and validate a modified Jost screening model to evaluate this polarization energy. This leads to bulk-converged defect levels in finite size supercells. With the LMCC boundary conditions and a standard Perdew-Burke-Ernzerhof (PBE) exchange correlation functional, the computed defect level spectrum exhibits no band gap problem: the range of defect levels spans ~2.4 eV, an effective defect band gap that agrees with the experimental band gap. Comparing with previous literature, our LMCC-PBE defect results are in consistent agreement with the hybrid-exchange functional results of Oda et al. [J. Chem. Phys. 139, 124707 (2013)] rather than their PBE results. The difference with their PBE results is attributed to their use of a conventional jellium approximation rather than the more rigorous LMCC approach for handling charged supercell boundary conditions. The difference between standard dft and hybrid functional results for defect levels lies not in a band gap problem but rather in solving a boundary condition problem. The LMCC-PBE entirely mitigates the effect of the band gap problem on defect levels. The more computationally economical PBE enables a systematic exploration of 3C-SiC defects, where, most notably, we find that the silicon vacancy undergoes Jahn-Teller-induced distortions from the previously assumed T d symmetry, and that the divacancy, like the silicon vacancy, exhibits a site-shift bistability in p -type conditions.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Analytical model for the motion and interaction of two-dimensional active nematic defects

Here, we develop an approximate, analytical model for the velocity of defects in active nematics by combining recent results for the velocity of topological defects in nematic liquid crystals with the flow field generated from individual defects in active nematics. Importantly, our model takes into account the long-range interactions between defects that result from the flows they produce as well as the orientational coupling between defects inherent in nematics. Our work complements previous studies of active nematic defect motion by introducing a linear approximation that allows us to treat defect interactions as two-body interactions and incorporates the hydrodynamic screening length as a tuning parameter. We show that the model can analytically predict bound states between two +1/2 winding number defects, effective attraction between two –1/2 defects, and the scaling of a critical unbinding length between ±1/2 defects with activity. The model also gives predictions for the trajectories of defects, such as the scattering of +1/2 defects by –1/2 defects at a critical impact parameter that depends on activity. In the presence of circular confinement, the model predicts a braiding motion for three +1/2 defects that was recently seen in experiments, as well as stable and ergodic trajectories for four or more defects.

36 MATERIALS SCIENCE↗