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Results for “Defect modelling”

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 865 records · Page 48
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Proton-exchange induced reactivity in layered oxides for lithium-ion batteries

LiNi x Co y Mn 1-x-y O 2 (0 < x, y < 1, NCM) is the dominant positive material for the state-of-the-art lithium-ion batteries. However, the sensitivity of NCM materials to moisture makes their manufacturing, storage, transportation, electrode processing and recycling complicated. Although it is recognized that protons play a critical role in their structure stability and performance, proton exchange with Li + in NCM materials has not been well understood. Here, we employ advanced characterizations and computational studies to elucidate how protons intercalate into the layered structure of NCM, leading to the leaching of Li + and the formation of protonated NCM. It is found that protonation facilitates cation rearrangement and formation of impurity phases in NCM, significantly deteriorating structural stability. The adverse effects induced by protons become increasingly pronounced with a higher Ni content in NCM. Through a comprehensive investigation into the thermodynamics and kinetics of protonation, we discover that Li deficiencies in NCM materials can be resolved via solution process in the presence of Li + ions and controlled proton concentration. The underlying mechanism of relithiation is further explored through materials characterizations and kinetics modeling. This work provides crucial insights into controlling structural and compositional defects of Li-ion battery positive material in complicated processing environment.

batteries↗
DOE OSTI2022

Effects of laser-annealing on fixed-frequency superconducting qubits

As superconducting quantum processors increase in complexity, techniques to overcome constraints on frequency crowding are needed. The recently developed method of laser-annealing provides an effective post-fabrication method to adjust the frequency of superconducting qubits. In this work, we present an automated laser-annealing apparatus based on conventional microscopy components and demonstrate preservation of highly coherent transmons. In addition, we perform noise spectroscopy to investigate the change in defect features, in particular, two-level system defects, after laser-annealing. Finally, we present a local heating model as well as demonstrate aging stability for laser-annealing on the wafer scale. Our work constitutes an important step toward both understanding the underlying physical mechanism and scaling up laser-annealing of superconducting qubits.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Elastic forces drive nonequilibrium pattern formation in a model of nanocrystal ion exchange

The widely used process of nanocrystal ion exchange operates out of thermodynamic equilibrium and can require mixing components of varying sizes. Here we use theory and computer simulation to study a simple model which captures these two basic features of ion exchange reactions. We show that a strong driving force for exchange among different-sized species creates nonequilibrium patterns within model nanocrystals. We further demonstrate that such patterns can be thermodynamically stable within core/shell nanocrystals. These results help us understand the heterostructures formed in ion-exchanged nanocrystals and suggest strategies for leveraging elasticity to design patterns in nanoscale materials. Chemical transformations, such as ion exchange, are commonly employed to modify nanocrystal compositions. Yet the mechanisms of these transformations, which often operate far from equilibrium and entail mixing diverse chemical species, remain poorly understood. Here we explore an idealized model for ion exchange in which a chemical potential drives compositional defects to accumulate at a crystal’s surface. These impurities subsequently diffuse inward. We find that the nature of interactions between sites in a compositionally impure crystal strongly impacts exchange trajectories. In particular, elastic deformations which accompany lattice-mismatched species promote spatially modulated patterns in the composition. These same patterns can be produced at equilibrium in core/shell nanocrystals, whose structure mimics transient motifs observed in nonequilibrium trajectories. Moreover, the core of such nanocrystals undergoes a phase transition—from modulated to unstructured—as the thickness or stiffness of the shell is decreased. Our results help explain the varied patterns observed in heterostructured nanocrystals produced by ion exchange and suggest principles for the rational design of compositionally patterned nanomaterials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1975

Rough-to-smooth transition of an equilibrium neutral constant stress layer

Purpose of research on rough-to-smooth transition of an equilibrium neutral constant stress layer is to develop a model for low-level atmospheric flow over terrains of abruptly changing roughness, such as those occurring near the windward end of a landing strip, and to use the model to derive functions which define the extent of the region affected by the roughness change and allow adequate prediction of wind and shear stress profiles at all points within the region. A model consisting of two bounding logarithmic layers and an intermediate velocity defect layer is assumed, and dimensionless velocity and stress distribution functions which meet all boundary and matching conditions are hypothesized. The functions are used in an asymptotic form of the equation of motion to derive a relation which governs the growth of the internal boundary layer. The growth relation is used to predict variation of surface shear stress.

Logan, E., Jr.↗
NASA NTRS1982

A Closer Look at Track/Train Dynamics

Report describes analytical approach to question of operational safety for six-axle locomotives. Essential mathematical elements are locomotive model with corresponding data on suspension characteristics, method of track-defect characterization, and quantitative measures for characterizing operational safety.

Marcotte, P. P.↗
NASA NTRS1982

Track train dynamics analysis and test program: Methodology development for the derailment safety analysis of six-axle locomotives

The operational safety of six axle locomotives is analyzed. A locomotive model with corresponding data on suspension characteristics, a method of track defect characterization, and a method of characterizing operational safety are used. A user oriented software package was developed as part of the methodology and was used to study the effect (on operational safety) of various locomotive parameters and operational conditions such as speed, tractive effort, and track curvature. The operational safety of three different locomotive designs was investigated.

Marcotte, P. P.↗
NASA NTRS1987

Software reliability perspectives

Software which is used in life critical functions must be known to be highly reliable before installation. This requires a strong testing program to estimate the reliability, since neither formal methods, software engineering nor fault tolerant methods can guarantee perfection. Prior to the final testing software goes through a debugging period and many models have been developed to try to estimate reliability from the debugging data. However, the existing models are poorly validated and often give poor performance. This paper emphasizes the fact that part of their failures can be attributed to the random nature of the debugging data given to these models as input, and it poses the problem of correcting this defect as an area of future research.

Wilson, Larry↗
NASA NTRS1991

Vertical solidification of dendritic binary alloys

Three numerical techniques are employed to analyze the influence of thermosolutal convection on defect formation in directionally solidified (DS) alloys. The finite-element models are based on the Boussinesq approximation and include the plane-front model and two plane-front models incorporating special dendritic regions. In the second model the dendritic region has a time-independent volume fraction of liquid, and in the last model the dendritic region evolves as local conditions dictate. The finite-element models permit the description of nonlinear thermosolutal convection by treating the dendritic regions as porous media with variable porosities. The models are applied to lead-tin alloys including DS alloys, and severe segregation phenomena such as freckles and channels are found to develop in the DS alloys. The present calculations and the permeability functions selected are shown to predict behavior in the dendritic regions that qualitatively matches that observed experimentally.

Heinrich, J. C.↗
NASA NTRS1992

Oxidation processes in magneto-optic and related materials

The surface oxidation processes of thin films of magneto-optic materials, such as the rare-earth transition metal alloys have been studied, starting in ultrahigh vacuum environments, using surface analysis techniques, as a way of modeling the oxidation processes which occur at the base of a defect in an overcoated material, at the instant of exposure to ambient environments. Materials examined have included FeTbCo alloys, as well as those same materials with low percentages of added elements, such a Ta, and their reactivities to both O2 and H2O compared with materials such as thin Fe films coated with ultrathin adlayers of Ti. The surface oxidation pathways for these materials is reviewed, and XPS data presented which indicates the type of oxides formed, and a critical region of Ta concentration which provides optimum protection.

Lee, Paul A.↗
NASA NTRS1990

Numerical derivative techniques for trajectory optimization

The adoption of robust numerical optimization techniques in trajectory simulation programs has resulted in powerful design and analysis tools. These trajectory simulation/optimization programs are widely used, and a representative list includes the GTS system, the POST program, and newer collocation methods such as OTIS and FONPAC. All of these programs rely on optimization algorithms which require objective function and constraint gradient data during the iteration process. However, most trajectory optimization problems lack simple analytical expressions for these derivatives. In the general case a function evaluation involves integrating aerodynamic, propulsive, and gravity forces over multiple trajectory phases with complex control models. With the newer collocation methods, the integration is replaced by defect constraints and cubic approximations for the state. While analytic gradient expressions can sometimes be derived for trajectory optimization problems, the derivation is cumbersome, time consuming, and prone to mistakes. Fortunately, an alternate method exists for the gradient evaluation, namely finite difference approximations. In this paper some finite difference gradient techniques developed for use with the GTS system are presented. These techniques include methods for computing first and second partial derivatives of single and multiple sets of functions. A key feature of these methods is an error control mechanism which automatically adjusts the perturbation size to obtain accurate derivative values.

Hallman, Wayne P.↗
NASA NTRS1998

Modeling of Branched (L, T and Y) Carbon Nanotubes

Models for connecting two or three carbon nanotubes (CNT) using topological defects (i.e., pentagons and heptagons) are presented for the characterization of experimentally observed L, T and Y CNT junctions. The effects of the separation and orientation of the topological defects on the structures and energetics of these junctions are investigated using the nonlocal density function theory (DFT) and semi-empirical molecular orbital (AM1) calculations, and the Brenner empirical potential molecular mechanics simulations. The potential applications of L, Y and T CNT junctions in nanoelectronic devices are also discussed.

Han, Jie↗
NASA NTRS2017

A Modified Triples Algorithm for Flush Air Data Systems that Allows a Variety of Pressure Port Configurations

Air Data Systems (FADS) are becoming more prevalent on re-entry vehicles, as evi- denced by the Mars Science Laboratory and the Orion Multipurpose Crew Vehicle. A FADS consists of flush-mounted pressure transducers located at various locations on the fore-body of a flight vehicle or the heat shield of a re-entry capsule. A pressure model converts the pressure readings into useful air data quantities. Two algorithms for converting pressure readings to air data have become predominant- the iterative Least Squares State Estimator (LSSE) and the Triples Algorithm. What follows herein is a new algorithm that takes advantage of the best features of both the Triples Algorithm and the LSSE. This approach employs the potential flow model and strategic differencing of the Triples Algorithm to obtain the defective flight angles; however, the requirements on port placement are far less restrictive, allowing for configurations that are considered optimal for a FADS.

Millman, Daniel R.↗
NASA NTRS2017

An Efficient Modelling Approach for Prediction of Porosity Severity in Composite Structures

Porosity, as a manufacturing process-induced defect, highly affects the mechanical properties of cured composites. Multiple phenomena affect the formation of porosity during the cure process. Porosity sources include entrapped air, volatiles and off-gassing as well as bag and tool leaks. Porosity sinks are the mechanisms that contribute to reducing porosity, including gas transport, void shrinkage and collapse as well as resin flow into void space. Despite the significant progress in porosity research, the fundamentals of porosity in composites are not yet fully understood. The highly coupled multi-physics and multi-scale nature of porosity make it a complicated problem to predict. Experimental evidence shows that resin pressure history throughout the cure cycle plays an important role in the porosity of the cured part. Maintaining high resin pressure results in void shrinkage and collapse keeps volatiles in solution thus preventing off-gassing and bubble formation. This study summarizes the latest development of an efficient FE modeling framework to simulate the gas and resin transport mechanisms that are among the major phenomena contributing to porosity.

Bedayat, Houman↗
DOE OSTI2019

Dissipation of radiation energy in concentrated solid-solution alloys: Unique defect properties and microstructural evolution

The effort to develop metallic alloys with increased structural strength and improved radiation performance has focused on the incorporation of either solute elements or microstructural inhomogeneities to mitigate damage. The recent discovery and development of single-phase concentrated solid-solution alloys (SP-CSAs) has prompted fundamental questions that challenge established theories and models currently applicable to conventional alloys. Here, the current understanding of electronic and atomic effects, defect evolution, and microstructure progression suggests that radiation energy dissipates in SP-CSAs at different interaction strengths via energy carriers (electrons, phonons, and magnons). Modification of electronic- and atomic-level heterogeneities and tailoring of atomic transport processes can be realized through tuning of the chemical complexity of SP-CSAs by the selection of appropriate elements and their concentrations. Fundamental understanding of controlling energy dissipation via site-to-site chemical complexity reveals new design principles for predictive discovery and guided synthesis of new alloys with targeted functionalities, including radiation tolerance.

36 MATERIALS SCIENCE↗
NASA NTRS2014

Comparison of the Results of MISSE 6 Atomic Oxygen Erosion Yields of Layered Kapton H Films with Monte Carlo Computational Predictions

A space experiment flown as part of the Materials International Space Station Experiment 6B (MISSE 6B) was designed to compare the atomic oxygen erosion yield (Ey) of layers of Kapton H polyimide with no spacers between layers with that of layers of Kapton H with spacers between layers. The results were compared to a solid Kapton H (DuPont, Wilmington, DE) sample. Monte Carlo computational modeling was performed to optimize atomic oxygen interaction parameter values to match the results of both the MISSE 6B multilayer experiment and the undercut erosion profile from a crack defect in an aluminized Kapton H sample flown on the Long Duration Exposure Facility (LDEF). The Monte Carlo modeling produced credible agreement with space results of increased Ey for all samples with spacers as well as predicting the space-observed enhancement in erosion near the edges of samples due to scattering from the beveled edges of the sample holders.

Oxygen atoms↗
DOE OSTI2025

Emergent interaction-induced topology in Bose-Hubbard ladders

We investigate the quantum many-body dynamics of bosonic atoms hopping in a two-leg ladder with strong on-site contact interactions. We observe that when the atoms are prepared in a staggered pattern with pairs of atoms on every other rung, singlon defects, i.e., rungs with only one atom, can localize due to an emergent topological model, even though the underlying model in the absence of interactions admits only topologically trivial states. This emergent topological localization results from the formation of a zero-energy edge mode in an effective lattice formed by two adjacent chains with alternating strong and weak hoping links (Su-Schrieffer-Heeger chains) and opposite staggering which interface at the defect position. Our findings open the opportunity to dynamically generate nontrivial topological behaviors without the need for complex Hamiltonian engineering. Published by the American Physical Society 2025

Wellnitz, David (ORCID:0000000349788938)↗
NASA NTRS1988

The growth of small cracks in 4340 steel

A semiempirical crack-growth model incorporating crack-closure effects has been used to predict crack growth rates and total fatigue life in notched specimens of 4340 steel having an initial defect typical of those previously noted in this steel upon subjection to both constant-amplitude and spectrum loadings. Model predictions for fatigue life are found to be in reasonable agreement with experiments and, in particular, the model was able to accurately predict total fatigue life for specimens subjected to the 'Felix/28' spectrum loading sequence on the sole basis of constant-amplitude test test results.

Swain, M. H.↗
DOE OSTI2019

Degenerate conic anchoring and colloidal elastic dipole-hexadecapole transformations

The defect structure associated with a colloid in a nematic liquid crystal is dictated by molecular orientation at the colloid surface. Perpendicular or parallel orientations to the surface lead to dipole-like or quadrupole-like defect structures. However, the so-called elastic hexadecapole discovered recently, has been assumed to result from a conic anchoring condition. In order to understand it at a fundamental level, a model for this anchoring is introduced here in the context of a Landau-de Gennes free energy functional. We investigate the evolution of defect configurations, as well as colloidal interactions, by tuning the preferred tilt angle (θ e ). The model predicts an elastic dipole whose stability decreases as θ e increases, along with a dipole-hexadecapole transformation, which are confirmed by our experimental observations. Taken together, our results suggest that previously unanticipated avenues may exist for design of self-assembled structures via control of tilt angle.

42 ENGINEERING↗