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.

SourceResearch connectionFrom yearThrough year

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

At least 1,081 records · Page 60

All sources NASA NTRS DOE OSTI

DOE OSTI2015

In-plane and out-of-plane defectivity in thin films of lamellar block copolymers

We investigate the ordering of poly(styrene-b-methyl methacrylate) (PS-PMMA) lamellar copolymers (periodicity L 0 = 46 nm) confined between a free surface and brushed poly(styrene-r-methyl methacrylate) silicon substrate. The processing temperature was selected to eliminate wetting layers at the top and bottom interfaces, producing approximately neutral boundaries that stabilize perpendicular domain orientations. The PS-PMMA film thickness (t = 0.5L 0 –2.5L 0 ) and brush grafting density (Σ = 0.2–0.6 nm –2 ) were systematically varied to examine their impacts on in-plane and out-of-plane ordering. Samples were characterized with a combination of high-resolution microscopy, X-ray reflectivity, and grazing-incidence small-angle X-ray scattering. In-plane order at the top of the film (quantified through calculation of orientational correlation lengths) improved with t n , where the exponent n increased from 0.75 to 1 as Σ decreased from 0.6 to 0.2 nm –2 . Out-of-plane defects such as tilted domains were detected in all films, and the distribution of domain tilt angles was nearly independent of t and Σ. These studies demonstrate that defectivity in perpendicular lamellar phases is three-dimensional, comprised of in-plane topological defects and out-of-plane domain tilt, with little or no correlation between these two types of disorder. As a result, strong interactions between the block copolymer and underlying substrate may trap both kinds of thermally generated defects.

36 MATERIALS SCIENCE↗

DOE OSTI2019

Multichannel filter application of a magnetized cold plasma defect in periodic structure of ZnS/TiO{sub 2} materials

In this article, transmission spectra of multilayer structure of zinc sulfide (ZnS) and titanium dioxide (TiO{sub 2}) with defect of magnetized cold plasma (MCP) have been calculated theoretically by using characteristics transfer matrix method. The transmission spectra versus frequency have been analyzed for symmetric and asymmetric structure. Due to have a multiple band gaps in the asymmetric structure, we have taken the asymmetric structure for analysis with the parameters of MCP and the thicknesses of the dielectric materials. It is well known that magnetized cold plasma is an abnormal material because the permittivity changes with applied external magnetic field, and shows tunable photonic band gap for permittivity of the MCP. Now, the transmission spectra of the asymmetric structure versus frequency by inserting one or two magnetized cold plasma layer were analyzed with the variation of incident angles, the parameters of MCP, and the thicknesses of ZnS and TiO{sub 2} material. The analyzed transmission spectra of asymmetric structure with the variation of electron density, thicknesses of dielectric materials were obtained better results with defect of two plasma layers as compare to the defect of one layer of plasma. These obtained results reveal that the defect of two magnetized cold plasma layers of one dimensional asymmetric structure of ZnS, TiO{sub 2} may be used for the tunable multichannel filter at microwave region.

36 MATERIALS SCIENCE↗

DOE OSTI2018

Structural-Phase Features of Low-Stability Pre-Transitional States of BCC-Alloys with Complexes of Planar Defects (Antiphase Boundaries)

Using the Monte Carlo method, the influence of the complexes of antiphase boundaries (APBs) (a pair of shear APBs and a pair of thermal APBs) on the low-stability, pre-transitional states of BCC-alloys is considered by the example of a conventional copper alloy CuZn and an intermetallic compound NiAl. It is shown that in the region of low-stability structural-phase states the energy of formation of a complex of thermal APBs is higher than that of shear APBs. The contribution of APBs into disordering is appreciable up to the structural-phase transition temperature. The most significant factor in terms of the long-range order is the formation of the defect itself; the differences in the APB type or the plane of their occurrence do not so much affect the longrange order behavior with the temperature variation. The type of APBs however appreciably affects the structural-energy characteristics of the system at the temperatures below the phase transformation temperature. Logically, a system with structural defects is less ordered than a defect-free system. The presence of a defect favors the onset of disordering at lower temperatures: it starts at lower temperatures in the case of thermal APBs (TAPBs) compared to shear APBs (TAPBs). In a BCC-system with a complex of TAPBs the first signs of disordering invariably appear near the phase boundary in the neighborhood of large atoms (Zn–Zn in the CuZn alloy or Al–Al in the NiAl intermetallide). In the alloy with a complex of shear APBs the distortion of ordering at low temperatures is observed in the regions where the boundaries cross. The presence of antiphase boundaries affects the alloy stability under heating. It is shown that disordering is accompanied by smearing of the boundaries and their faceting. It follows from a comparative analysis of the peculiarities of disordering in the BCC-system under study (classical alloy CuZn and intermetallide NiAl) under conditions of higher temperatures in the region of low-stability, pre-transitional states that the order – disorder phase transition in the CuZn alloy takes place as a result of disordering of the system, while in the intermetallide NiAl the change of long-range order results from the structural-phase transition.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2016

Lattice distortion and electron charge redistribution induced by defects in graphene

Lattice distortion and electronic charge localization induced by vacancy and embedded-atom defects in graphene were studied by tight-binding (TB) calculations using the recently developed three-center TB potential model. We showed that the formation energies of the defects are strongly correlated with the number of dangling bonds and number of embedded atoms, as well as the magnitude of the graphene lattice distortion induced by the defects. Lastly, we also showed that the defects introduce localized electronic states in the graphene which would affect the electron transport properties of graphene.

36 MATERIALS SCIENCE↗

DOE OSTI2026

Entropy-defect synergy for dual luminescence mechanism in spinel: Time-resolved anti-counterfeiting and fingerprint visualization

Multimodal luminescent materials, while promising for anti-counterfeiting, often lack dynamic time-dependent responses and controllable spatial distribution, limiting their encryption capabilities in the spatiotemporal dimension. Here, this work presents a coordinated control strategy based on entropy and defect engineering, and uses a backpropagation (BP) neural network for material screening to successfully prepare spinel Mg 0.8 (Fe 0.04 Co 0.04 Ni 0.04 Cu 0.04 Zn 0.04 )Cr 2 O 4 (MgA 5 CO) phosphors with time-dependent dynamic luminescence behavior. This phosphor simultaneously activated the d-d transition luminescence (∼618 nm) derived from Co 2+ /Cr 3+ and the defect luminescence (∼398 nm) related to zinc vacancies (V Zn ) in a single-phase solid solution. The phosphor exhibits a time-dependent color evolution from pink to purple under fixed-wavelength excitation, due to the different excited-state dynamics and decay lifetimes associated with the d-d transition and defect luminescence. Structural characterization and spectral analysis confirmed the existence of V Zn and its significant role in defect luminescence process. The fluorescent and dynamic luminescent properties of entropy-based spinel oxide enable its use in advanced anti-counterfeiting applications like fingerprint recognition and color-changing dedicated anti-counterfeiting mark, showing promise in high-end and time-dynamic anti-counterfeiting fields. This research not only developed a new type of fluorescent dynamic anti-counterfeiting material, but also provided a new idea for constructing advanced optical functional materials with multiple luminescence mechanisms.

Defect project↗

DOE OSTI2022

Atomistically-informed modeling of point defect clustering and evolution in irradiated ThO 2

A cluster dynamics (CD) model has been developed to investigate the nucleation and growth of point defect clusters, i.e., interstitial prismatic loops and nanoscale and sub-nanoscale voids, in ThO 2 during irradiation by energetic particles. The model considers cluster off-stoichiometry due to the asymmetry of point defect generation on the O and Th sublattices under irradiation, as well as the point defect diffusivities and the defect binding energies to clusters. The energies were established using detailed molecular dynamics simulations considering the statistical variability of cluster configuration. A high-order adaptive time-integration has been used to solve the model. The predicted loop density and their average size is in good agreement with reported experimental observations for proton irradiated ThO 2 at 600°C. In conclusion, the model did not predict void evolution due to the sluggish kinetics of cation vacancies, explaining the absence of voids in proton irradiated ThO 2 (and other oxides) at relatively low temperatures.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2017

A computational framework for automation of point defect calculations

We have developed a complete and rigorously validated open-source Python framework to automate point defect calculations using density functional theory. Furthermore, the framework provides an effective and efficient method for defect structure generation, and creation of simple yet customizable workflows to analyze defect calculations. This package provides the capability to compute widely-accepted correction schemes to overcome finite-size effects, including (1) potential alignment, (2) image-charge correction, and (3) band filling correction to shallow defects. Using Si, ZnO and In2O3 as test examples, we demonstrate the package capabilities and validate the methodology.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2023

VTAnDeM: A python toolkit for simultaneously visualizing phase stability, defect energetics, and carrier concentrations of materials

Phase stability, defect formation energies, and carrier concentrations are closely interrelated features of semiconductors. Due to their joint dependence on the multidimensional chemical potential space, it is challenging to quantitatively establish patterns between these quantities in a given semiconductor, especially when the semiconductor is comprised of multiple elements. To enable synchronous visualization and analysis of these complementary material properties and their interdependence, we developed the Visualization Toolkit for Analyzing Defects in Materials (VTAnDeM). This python-based toolkit allows users to interactively explore how defect formation energies and carrier concentrations vary across the composition and chemical potential spaces of multicomponent semiconductors. Here, we illustrate the computational workflow that employs VTAnDeM as a post-processing tool for first-principles calculations and describe the data organization and theory underlying the visualization scheme. Furthermore, we believe that this software will serve as a useful tool for simultaneously visualizing the often complex and non-intuitive chemical potential – defect – carrier concentration phase space of semiconductors.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Probing lattice defects in crystalline battery cathode using hard X-ray nanoprobe with data-driven modeling

Lattice defects, e.g., dislocations and grain boundaries, critically impact the properties of crystalline battery cathode materials. A longstanding challenge is to probe the meso–scale heterogeneity and evolution of lattice defects with sensitivity to atomic-scale details. Herein, we tackle this issue with a unique combination of X-ray nanoprobe diffractive imaging and advanced machine learning techniques. The domains with different lattice defect configuration within a single-crystalline LiCoO2 cathode particle are faithfully revealed using our approach. We further visualize the rearrangement of grain boundaries and local crystallinity upon mild thermal annealing. Furthermore, these results pave a direct way to the understanding of crystalline battery materials’ response under external stimuli with high fidelity, which provides valuable empirical guidance to defect-engineering strategies for improving the cathode materials against aggressive battery operation.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Recent advances in rational design of defect-engineered photocatalysts toward sustainable NH 3 synthesis as H 2 carrier: From fundamental and development to machine-learning

In this study, we provide a detailed overview of the fundamental mechanisms underpinning photocatalytic N 2 reduction. We also discuss advances in catalyst design for the synthesis of NH 3 . Particular emphasis is placed on the role of surface defect engineering, which includes the creation of surface defects to enhance the performance of semiconducting photocatalysts for efficient N 2 reduction. In addition, the application of a machine learning-based computational modeling approach is discussed as an important driving force for predicting and regulating NH 3 synthesis efficiency based on catalyst features and reaction conditions. Finally, existing challenges and future perspectives for improving the performance of defect-engineered photocatalysts are outlined to contribute to the ongoing discourse on sustainable ammonia generation. This review aims to clarify recent progress in the rational design of defect-containing photocatalysts for the synthesis of NH 3 and encourages innovative approaches to catalyst optimization rather than solely focusing on new materials.

08 HYDROGEN↗

DOE OSTI2025

Multi-physics melt pool modeling and process optimization for laser direct energy deposition of Nb-based refractory C103: Defect formation, geometric precision, and process mapping

Recent developments in additive manufacturing (AM) technology have reignited interest in the fabrication of the Nb-based refractory C103 alloy offering solutions to the challenges posed by traditional manufacturing methods. However, the limited numerical and experimental studies on laser direct energy deposition (DED) of C103 have hindered the understanding of the relationships between process parameters and build quality. This has made it challenging to consistently produce parts with the desired quality and microstructure suitable for critical applications. In this study, we focus on optimizing the laser DED process for C103 by employing a hybrid approach that combines experimental techniques and computational fluid dynamics (CFD). This approach facilitates the development of process maps for defect detection and geometric precision. To achieve this, multi-layer C103 samples were fabricated using laser DED under various process parameters, enabling the creation of a process map for defect detection. Additionally, a multi-physics, multiphase simulation framework was developed within a high-performance computing (HPC) environment to establish process maps for geometric precision. Using these process maps, printability windows were identified for achieving both the desired geometric accuracy and defect-free prints. It was observed that prints with a power-to-velocity (P/V) ratio close to unity resulted in defect-free outcomes. This study provides a foundation for reducing design lead time and rejected parts, ultimately optimizing the laser DED process for C103.

Defect formation and geometric precision↗

DOE OSTI2019

Defect evolution in Ni and NiCoCr by in situ 2.8 MeV Au irradiation

The evolution of radiation-induced defects in Ni and the single-phase concentrated solid solution alloy, NiCoCr, were investigated during in situ 2.8 MeV Au ion irradiation and post-irradiation analysis using transmission electron microscopy. Compared to Ni, both the size and area density of defect clusters decreased in NiCoCr under the same irradiation conditions, suggesting that the chemical complexity, i.e., randomness of lattice site occupations, of NiCoCr suppressed radiation-induced damage. One-dimensional glide of defect clusters was observed in Ni but not in the NiCoCr alloy. The structural nature of small defect clusters in NiCoCr were further investigated using high-angle annular dark field scanning transmission electron microscopy.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Role of chemical disorder on radiation-induced defect production and damage evolution in NiFeCoCr

Understanding chemical disorder in many concentrated solid solution alloys (CSAs) at the levels of electrons and atoms has attracted increasing attention as a path forward to reveal and identify underlying mechanisms for extraordinary mechanical properties and improved radiation tolerance. Single-phase NiFeCoCr CSA is a common base for many high-entropy alloys (HEAs) that have shown improved mechanical strength and radiation tolerance. In this study, defect production and damage evolution in NiFeCoCr under ion irradiation at room temperature to dose over 20 dpa are determined using ion channeling technique along both <100> and <110> directions utilizing multiple probing beam energies. The results obtained from the multi-axial and multi-energy channeling analysis are compared with those previously obtained for Ni crystals irradiated under similar conditions. The influence of chemical complexity on defect production and clustering at early-stage under room temperature irradiation up to dose of 1 dpa is discussed based on positron annihilation spectroscopy results. Defect structure evaluation in Ni and NiFeCoCr is also discussed based on transmission electron microscopy results over a prolonged irradiation at both room and elevated temperatures. Compared with chemically complex NiFeCoCr, larger dislocation loops thus less lattice strain are expected to form in pure Ni. Moreover, the role of chemical disorder in this CSA is also investigated based on ab initio calculations using large supercells. Finally, to understand the impact of chemical complexity effect on defect structure evolution, this integrated research effort attempts to link the relatively large charge redistribution due to difference in valence electron counts resulting from alloying different 3d transition metal elements, moderate lattice distortion arising from similar adaptable atomic size, and notable suppressed or delayed damage evolution in NiFeCoCr.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Phonon modal analysis of thermal transport in ThO 2 with point defects using equilibrium molecular dynamics

Defects can significantly degrade the thermal conductivity of ThO 2 , an advanced nuclear fuel material as well as a surrogate for other fluorite-structured materials. Here, we investigate how point defects in ThO 2 impact phonon mode-resolved thermal transport. By incorporating phonon modes from lattice dynamics, we decompose the trajectory and heat flux to phonon normal mode space and extract key phonon properties, including phonon relaxation times and their contributions to thermal conductivity. We implement two methods. The first method is based on the Green Kubo formalism to resolve the contribution of each phonon mode to thermal conductivity. The second resolves the lifetime of individual phonon modes and the thermal conductivity is calculated using the Boltzmann transport equation within relaxation time approximation. Notably, a lower contribution of acoustic modes is revealed compared to perturbative approaches considering only three-phonon scattering processes. The effects of four types of point defects are evaluated. The strongest impact on a reduction in thermal conductivity is from Th interstitials, followed by Th vacancies. O interstitials/vacancies have a similar impact, albeit smaller than defects on the thorium sublattice. These observations are consistent with previous studies.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2025

Impact of chemical ordering on thermodynamic properties of point defects and Xe substitutional in U-10Mo

The accurate knowledge of defect energetics is critical to understanding the aging and irradiation behavior of U-10Mo nuclear fuel, which is selected as the fuel type for conversion of the United States High-Performance Research Reactors (HPRRs). Furthermore, using hybrid molecular dynamics and Monte Carlo (MDMC) simulation, we studied the impact of chemical ordering on the formation energies of vacancies, interstitials, and the solution energy of the Xe substitutionals. Instead of forming a random solid solution (RSS), substantial short-range-order (SRO) develops in U-10Mo, particularly at low temperatures. Mo atoms are found to repel each other and prefer U-rich local atomic environments within the 1st nearest neighbor (1NN) cutoff. Compared to the case of a RSS, the state with equilibrated Mo ordering shifts the distributions of vacancy and interstitial formation energies due to the dependence of defect energies on the local atomic environment, without a clear effect on Xe solution energy. In the operation temperature range (100–250 °C) of U-Mo fuels, neglecting SRO can lead to an inaccurate estimate of thermal equilibrium point defect concentrations by over an order of magnitude and incorrectly predict the preference among different types of dumbbells, highlighting the critical importance of accounting for the impact of chemical ordering for accurate atomistic calculations of defect properties.

Molecular dynamics and Monte Carlo (MDMC)↗

DOE OSTI2018

Bethe-Salpeter Equation calculations of nitrogen-vacancy defects in diamond

Doped diamonds are of significant fundamental, technological, and commercial interest. For example, boron doping leads to a blue coloration at low concentration and superconductivity at high concentration. Similarly nitrogen doping can cause a variety of colors in diamond. Nitrogen-vacancy defects are also promising as quantum-computing qubits. Theoretical Bethe-Salpeter Equation (BSE) simulations of boron-doped diamonds have been found to give optical absorption spectra in good agreement with their observed blue coloration. In contrast, nitrogen defects are more complex, due in part to a plethora of possible N-defect conformations. Here, in this study, we present a theoretical study of several neutral, isolated, N-defect conformations that combines ab initio DFT calculations for relaxed 64-atom unit cells together with first principles GW/BSE calculations of their optical spectra. Spectral results are compared with available experimental data, and the effects of absorption are simulated for realistic rendered diamonds.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2016

Effect of electrode manufacturing defects on electrochemical performance of lithium-ion batteries: Cognizance of the battery failure sources

During LIB electrode manufacturing, it is difficult to avoid the certain defects that diminish LIB performance and shorten the life span of the batteries. This study provides a systematic investigation correlating the different plausible defects (agglomeration/blisters, pinholes/divots, metal particle contamination, and non-uniform coating) in a LiNi 0.5 Mn 0.3 Co 0.2 O 2 positive electrode with its electrochemical performance. Additionally, an infrared thermography technique was demonstrated as a nondestructive tool to detect these defects. The findings show that cathode agglomerates aggravated cycle efficiency, and resulted in faster capacity fading at high current density. Electrode pinholes showed substantially lower discharge capacities at higher current densities than baseline NMC 532 electrodes. Metal particle contaminants have an extremely negative effect on performance, at higher C-rates. The electrodes with more coated and uncoated interfaces (non-uniform coatings) showed poor cycle life compared with electrodes with fewer coated and uncoated interfaces. Further, microstructural investigation provided evidence of presence of carbon-rich region in the agglomerated region and uneven electrode coating thickness in the coated and uncoated interfacial regions that may lead to the inferior electrochemical performance. In conclusion, this study provides the importance of monitoring and early detection of the electrode defects during LIB manufacturing processes to minimize the cell rejection rate after fabrication and testing.

25 ENERGY STORAGE↗

DOE OSTI2014

Evolution of microstructural defects with strain effects in germanium nanocrystals synthesized at different annealing temperatures

Ge nanocrystals (Ge-ncs) were produced by implantation of {sup 74}Ge{sup +} into a SiO{sub 2} film on (100) Si, followed by high-temperature annealing from 700 °C to 1100 °C. Transmission electron microscopy (TEM) studies show that the average size of Ge-ncs increases with the annealing temperature. High-resolution TEM (HRTEM) investigations reveal the presence of planar and linear defects in the formed Ge-ncs, whose relative concentrations are determined at each annealing temperature. The relative concentration of planar defects is almost independent of the annealing temperature up to 1000 °C. However, from 1000 °C to 1100 °C, its concentration decreases dramatically. For the linear defects, their concentration varies considerably with the annealing temperatures. In addition, by measuring the interplanar spacing of Ge-ncs from the HRTEM images, a strong correlation is found between the dislocation percentage and the stress field intensity. Our results provide fundamental insights regarding both the presence of microstructural defects and the origin of the residual stress field within Ge-ncs, which can shed light on the fabrication of Ge-ncs with quantified crystallinity and appropriate size for the advanced Ge-nc devices. - Highlights: • Growth of Ge nanocrystals at different annealing temperatures was investigated. • Strain field has great effects on the formation of dislocations. • Different mechanisms are proposed to explain growth regimes of Ge nanocrystals.

36 MATERIALS SCIENCE↗