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NASA NTRS2002

Probabilistic Fatigue: Computational Simulation

Fatigue is a primary consideration in the design of aerospace structures for long term durability and reliability. There are several types of fatigue that must be considered in the design. These include low cycle, high cycle, combined for different cyclic loading conditions - for example, mechanical, thermal, erosion, etc. The traditional approach to evaluate fatigue has been to conduct many tests in the various service-environment conditions that the component will be subjected to in a specific design. This approach is reasonable and robust for that specific design. However, it is time consuming, costly and needs to be repeated for designs in different operating conditions in general. Recent research has demonstrated that fatigue of structural components/structures can be evaluated by computational simulation based on a novel paradigm. Main features in this novel paradigm are progressive telescoping scale mechanics, progressive scale substructuring and progressive structural fracture, encompassed with probabilistic simulation. These generic features of this approach are to probabilistically telescope scale local material point damage all the way up to the structural component and to probabilistically scale decompose structural loads and boundary conditions all the way down to material point. Additional features include a multifactor interaction model that probabilistically describes material properties evolution, any changes due to various cyclic load and other mutually interacting effects. The objective of the proposed paper is to describe this novel paradigm of computational simulation and present typical fatigue results for structural components. Additionally, advantages, versatility and inclusiveness of computational simulation versus testing are discussed. Guidelines for complementing simulated results with strategic testing are outlined. Typical results are shown for computational simulation of fatigue in metallic composite structures to demonstrate the versatility of this novel paradigm in predicting a priori fatigue life.

Chamis, Christos C.↗

DOE OSTI2015

A spectral scheme for Kohn–Sham density functional theory of clusters

Starting from the observation that one of the most successful methods for solving the Kohn–Sham equations for periodic systems – the plane-wave method – is a spectral method based on eigenfunction expansion, we formulate a spectral method designed towards solving the Kohn–Sham equations for clusters. This allows for efficient calculation of the electronic structure of clusters (and molecules) with high accuracy and systematic convergence properties without the need for any artificial periodicity. The basis functions in this method form a complete orthonormal set and are expressible in terms of spherical harmonics and spherical Bessel functions. Computation of the occupied eigenstates of the discretized Kohn–Sham Hamiltonian is carried out using a combination of preconditioned block eigensolvers and Chebyshev polynomial filter accelerated subspace iterations. Several algorithmic and computational aspects of the method, including computation of the electrostatics terms and parallelization are discussed. We have implemented these methods and algorithms into an efficient and reliable package called ClusterES (Cluster Electronic Structure). A variety of benchmark calculations employing local and non-local pseudopotentials are carried out using our package and the results are compared to the literature. Convergence properties of the basis set are discussed through numerical examples. Computations involving large systems that contain thousands of electrons are demonstrated to highlight the efficacy of our methodology. The use of our method to study clusters with arbitrary point group symmetries is briefly discussed.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2014

The 2-loop matter power spectrum and the IR-safe integrand

Large scale structure surveys are likely the next leading probe of cosmological information. It is therefore crucial to reliably predict their observables. The Effective Field Theory of Large Scale Structures (EFTofLSS) provides a manifestly convergent perturbation theory for the weakly non-linear regime, where dark matter correlation functions are computed in an expansion of the wavenumber k over the wavenumber associated to the non-linear scale kNL. To push the predictions to higher wavenumbers, it is necessary to compute the 2-loop matter power spectrum. For equal-time correlators, exactly as with standard perturturbation theory, there are IR divergences present in each diagram that cancel completely in the final result. We develop a method by which all 2-loop diagrams are computed as one integral, with an integrand that is manifestly free of any IR divergences. This allows us to compute the 2-loop power spectra in a reliable way that is much less numerically challenging than standard techniques. We apply our method to scaling universes where the linear power spectrum is a single power law of k, and where IR divergences can particularly easily interfere with accurate evaluation of loop corrections if not handled carefully. In conclusion, we show that our results are independent of IR cutoff and, after renormalization, of the UV cutoff, and comment how the method presented here naturally generalizes to higher loops.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2012

Comparative band alignment of plasma-enhanced atomic layer deposited high-k dielectrics on gallium nitride

Al{sub 2}O{sub 3} films, HfO{sub 2} films, and HfO{sub 2}/Al{sub 2}O{sub 3} stacked structures were deposited on n-type, Ga-face, GaN wafers using plasma-enhanced atomic layer deposition (PEALD). The wafers were first treated with a wet-chemical clean to remove organics and an in-situ combined H{sub 2}/N{sub 2} plasma at 650 Degree-Sign C to remove residual carbon contamination, resulting in a clean, oxygen-terminated surface. This cleaning process produced slightly upward band bending of 0.1 eV. Additional 650 Degree-Sign C annealing after plasma cleaning increased the upward band bending by 0.2 eV. After the initial clean, high-k oxide films were deposited using oxygen PEALD at 140 Degree-Sign C. The valence band and conduction band offsets (VBOs and CBOs) of the Al{sub 2}O{sub 3}/GaN and HfO{sub 2}/GaN structures were deduced from in-situ x-ray and ultraviolet photoemission spectroscopy (XPS and UPS). The valence band offsets were determined to be 1.8 and 1.4 eV, while the deduced conduction band offsets were 1.3 and 1.0 eV, respectively. These values are compared with the theoretical calculations based on the electron affinity model and charge neutrality level model. Moreover, subsequent annealing had little effect on these offsets; however, the GaN band bending did change depending on the annealing and processing. An Al{sub 2}O{sub 3} layer was investigated as an interfacial passivation layer (IPL), which, as results suggest, may lead to improved stability, performance, and reliability of HfO{sub 2}/IPL/GaN structures. The VBOs were {approx}0.1 and 1.3 eV, while the deduced CBOs were 0.6 and 1.1 eV for HfO{sub 2} with respect to Al{sub 2}O{sub 3} and GaN, respectively.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2015

Differential evolution: Global search problem in LEED-IV surface structural analysis

The search process associated with the quantitative theory–experiment comparison in Low Energy Electron Diffraction surface structural analysis can be very time consuming, especially in the case of complex materials with many atoms in the unit cell. Global search algorithms need to be employed to locate the global minimum of the reliability factor in the multi-dimensional structural parameter space. In this study we investigate the use of the Differential Evolution algorithm in Low Energy Electron Diffraction structural analysis. Despite the simplicity of its mechanism the Differential Evolution algorithm presents an impressive performance when applied to ultra-thin films of BaTiO{sub 3}(001) in a theory–theory comparison. A scaling relation of N{sup (1.47} {sup ±} {sup 0.08)} was obtained, where N is the total number of parameters to be optimized. - Highlights: • We investigated the use of the Differential Evolution algorithm (DE) for the LEED search problem. • The DE method was applied to the optimization of the surface structure of the BaTiO{sub 3}(001) ultra-thin films. • A very favorable scaling relation of N{sup 1.47} was obtained, where N is the total number of parameters to be optimized.

36 MATERIALS SCIENCE↗

DOE OSTI2019

Mapping XANES spectra on structural descriptors of copper oxide clusters using supervised machine learning

Understanding the origins of enhanced reactivity of supported, subnanometer in size, metal oxide clusters is challenging due to the scarcity of methods capable to extract atomic-level information from the experimental data. Due to both the sensitivity of X-ray absorption near edge structure (XANES) spectroscopy to the local geometry around metal ions and reliability of theoretical spectroscopy codes for modeling XANES spectra, supervised machine learning approach has become a powerful tool for extracting structural information from the experimental spectra. Here, we present the application of this method to grazing incidence XANES spectra of size-selective Cu oxide clusters on flat support, measured in operando conditions of the methanation reaction. We demonstrate that the convolution neural network can be trained on theoretical spectra and utilized to “invert” experimental XANES data to obtain structural descriptors—the Cu–Cu coordination numbers. As a result, we were able to distinguish between different structural motifs (Cu 2 O-like and CuO-like) of Cu oxide clusters, transforming in reaction conditions, and reliably evaluate average cluster sizes, with important implications for the understanding of structure, composition, and function relationships in catalysis.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

PSA 2025 DPRA for Cyber Optimization

Cyberattacks can have many different attack paths, durations, and goals. There are also many different mitigation options involving hardware, software, and/or humans. Evaluating defense options should include quantitative evaluation of overall effectiveness to make cost and risk-informed decisions. Typical cyberattack modeling methods only provide a qualitative evaluation and have difficulty with time dependent scenarios. The main areas of cybersecurity are confidentiality, integrity, and availability. For companies with cyber-physical systems such as advanced nuclear reactors, cyber-related integrity is a requirement set by the U.S. Nuclear Regulatory Commission. But companies are also concerned about availability or reliability as a business case. As cyber threats are evolving to a business-for-hire structure, more attacks focus on disrupting business success and reliability, causing financial and economic stability risk. Companies want reliability analysis while optimizing cost, which requires more than safety modeling methods. Dynamic-state-based and Markov-based modeling provides a method for better cyber scenario modeling with timing and conditional features not found in other numerical evaluation methods. EMRALD (Event Modeling Risk Assessment using Lined Diagrams) is a dynamic risk analysis modeling and simulation tool and has features that reduce modeling issues such as state-base explosion found in Markov-based tools. It has been used to model different time-dependent events including plant behavior and operator procedures. As a general modeling tool, EMRALD can also be used to model cyberattack scenarios with varying mitigation options and quantify effectiveness, producing numerical data for risk-informed decisions. This paper uses EMRALD to demonstrate that dynamic risk analysis can be used for cyber threat modeling to provide insights for design decision-making and optimize defense strategies.

97 - MATHEMATICS AND COMPUTING↗

DOE OSTI2016

Exploring interface morphology of a deeply buried layer in periodic multilayer

Long-term durability of a thin film device is strongly correlated with the nature of interface structure associated between different constituent layers. Synthetic periodic multilayer structures are primarily employed as artificial X-ray Bragg reflectors in many applications, and their reflection efficiency is predominantly dictated by the nature of the buried interfaces between the different layers. Herein, we demonstrate the applicability of the combined analysis approach of the X-ray reflectivity and grazing incidence X-ray fluorescence measurements for the reliable and precise determination of a buried interface structure inside periodic X-ray multilayer structures. X-ray standing wave field (XSW) generated under Bragg reflection condition is used to probe the different constituent layers of the W- B{sub 4}C multilayer structure at 10 keV and 12 keV incident X-ray energies. Our results show that the XSW assisted fluorescence measurements are markedly sensitive to the location and interface morphology of a buried layer structure inside a periodic multilayer structure. The cross sectional transmission electron microscopy results obtained on the W-B{sub 4}C multilayer structure provide a deeper look on the overall reliability and accuracy of the XSW method. The method described here would also be applicable for nondestructive characterization of a wide range of thin film based semiconductor and optical devices.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

NASA NTRS1985

Care 3 model overview and user's guide, first revision

A manual was written to introduce the CARE III (Computer-Aided Reliability Estimation) capability to reliability and design engineers who are interested in predicting the reliability of highly reliable fault-tolerant systems. It was also structured to serve as a quick-look reference manual for more experienced users. The guide covers CARE III modeling and reliability predictions for execution in the CDC CYber 170 series computers, DEC VAX-11/700 series computer, and most machines that compile ANSI Standard FORTRAN 77.

Bavuso, S. J.↗

NASA NTRS1987

COSMIC

The design goals of the COSMIC spaceborne telescope array concept are outlined. These include a high degree of structural stiffness, a wide field of view, and a broad wavelength band. These properties directly enhance the scientific productivity and technical reliability of the array. If a sufficiently stiff structure can be designed, COSMIC can operate as a phased array; if the structure relaxes before it can be rephased on a reference star, it degrades to a coherent array. The COSMIC engineering study suggests that passively-stabilized, phased arrays are feasible.

Traub, Wesley A.↗

DOE OSTI2017

Structural evolution and atomic dynamics in Ni–Nb metallic glasses: A molecular dynamics study

In this work, the composition and temperature dependence of static and dynamic structures in Ni x Nb 1– x ( x = 50–70 at. %) were systematically studied using molecular dynamics with a new-released semi-empirical embedded atom method potential by Mendelev. The calculated pair correlation functions and the structure factor match well with the experimental data, demonstrating the reliability of the potential within relatively wide composition and temperature ranges. The local atomic structures were then characterized by bond angle distributions and Voronoi tessellation methods, demonstrating that the icosahedral $\langle$0,0,12,0$\rangle$ is only a small fraction in the liquid state but increases significantly during cooling and becomes dominant at 300 K. The most abundant clusters are identified as $\langle$0,0,12,0$\rangle$ and distorted icosahedron$\langle$0,2,8,2$\rangle$. The large fraction of these two clusters hints that the relatively good glass forming ability is near the eutectic point. Unlike Cu–Zr alloys, both the self-diffusion coefficient and shear viscosity are insensitive to compositions upon cooling in Ni–Nb alloys. The breakdown of the Stokes-Einstein relation happens at around 1.6 T g ( T g : glass transition temperature). In the amorphous state, the solid and liquid-like atoms can be distinguished based on the Debye-Waller factor $\langle$ u 2 $\rangle$. The insensitivity of the dynamic properties of Ni–Nb alloys to compositions may result from the relatively simple solidification process in the phase diagram, in which only one eutectic point exists in the studied composition range.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Interfacial oxide and other species in trimethylaluminum-pretreated atomic layer deposition-Al 2 O 3 /GaN characterized by sputter-assisted ToF-SIMS

Deposition techniques, like atomic layer deposition (ALD), are used to form high-quality dielectrics for GaN-based metal–oxide–semiconductor (MOS) gate structures due to the lack of a reliable thermal oxide in GaN. Moreover, interfacial GaO x from pre-existing native oxides is thought to adversely impact channel carrier dynamics and induce undesired threshold voltage shifts in GaN-based MOS gate structures. Exposure of the GaN surface to the trimethylaluminum (TMA) precursor prior to standard alumina ALD decreases the native oxide layer on GaN, but the extent of chemical modification has not been well studied in the context of interface composition in a MOS gate structure. Herein, we compare annealed 55 nm Al 2 O 3 dielectric films on GaN grown using either a water-first ALD process or a process including sequential pulses of TMA immediately before the initiation of Al 2 O 3 ALD. Time-of-Flight Secondary Ion Mass Spectrometry measures differences in the interfacial GaO x content between each ALD film. Here, it also detects surface contaminant species like Si, F, S, and C. Furthermore, we report the formation of an AlN species at the Al 2 O 3 /GaN interface, which is more prominent for the film grown using the TMA pre-pulse step. In general, this work demonstrates that the TMA pre-pulse step is an effective strategy for cleaning substrate surfaces prior to ALD.

Atomic layer deposition↗

NASA NTRS1986

Crystalline-silicon photovoltaics summary module design and reliability

The evolution of the design and reliability of solar modules was described. Design requirements involved 14 different considerations, including residential building and material electrical codes, wind-loading, hail impact, operating temperature levels, module flammability, and interfaces for both the array structure and the operation of the system. Reliability research involved in diverse investigations including glass-fracture strength, soiling levels, electrochemical corrosion, and bypass-diode qualification tests. Based on these internationally recognized studies, performance assessments, and failure analyses, the Flat-plate Solar Array Project in its 11-year duration served to nuture the development of 45 different solar module designs from 15 PV manufacturers.

Ross, R. G., Jr.↗

NASA NTRS1988

Multi-spacecraft observations of collisionless shocks

The ability to make simultaneous, multipoint measurements of field and plasma properties has substantially increased knowledge of the structure and physics of collisionless shocks in space. In addition to allowing the determination of the large-scale macroscopic structure of such shocks as well as reliable estimates of shock normal direction, multipoint measurements have made it possible to measure shock thicknesses and speeds under a variety of upstream conditions. This ability has enabled a number of quantitative analyses of shock structure, including the confirmation of the dispersive whistler-mode character at low Mach numbers, the assessment of the relative importance of magnetic and electrostatic forces within the shock, and a detailed examination of possible dissipation mechanisms.

Thomsen, M. F.↗

NASA NTRS2003

Overview of NASA GRC Stirling Technology Development

The Stirling Radioisotope Generator (SRG) is currently being developed by Lockheed Martin Astronautics (LMA) under contract to the Depar1ment of Energy (DOE). The generator will be a high efficiency electric power source for NASA Space Science missions with the capability to operate in the vacuum of deep space or in an atmosphere such as on the surface of Mars. High system efficiency is obtained through the use of free-piston Stirling power conversion technology. Power output of the generator will be greater than 100 watts at the beginning of life with the decline in power being largely due to the decay of the plutonium heat source. In suppOl1 of the DOE SRG project, the NASA Glenn Research Center (GRC) has established a near-term technology effort to provide some of the critical data to ensure a successful transition to flight for what will be the first dynamic power system used in space. Initially, a limited number of technical areas were selected for the GRC effort, however this is now being expanded to more thoroughly cover a range of technical issues. The tasks include in-house testing of Stirling convertors and controllers, materials evaluation and heater head life assessment, structural dynamics, electromagnetic interference, organics evaluation, and reliability analysis. Most of these high-level tasks have several subtasks within. There is also an advanced technology effort that is complementary near-term technology effort. Many of the tests make use of the 55-We Technology Demonstration Convel10r (TDC). There have been multiple controller tests to support the LMA flight controller design effort. Preparation is continuing for a thermal/vacuum system demonstration. A pair of flight prototype TDC's have recently been placed on an extended test with unattended, continuous operation. Heater head life assessment efforts continue, with the material data being refined and the analysis moving toward the system perspective. Long-term magnet aging tests are continuing to characterize any possible aging in the strength or demagnetization resistance of the permanent magnets used in the linear alternator. In a parallel effort, higher performance magnets are also being evaluated. A reliability effort is being initiated that will help to guide the development activities with an increased focus on the necessary components and subsystems. Some other disciplines that are active in the GRC technology effort include structural dynamics, linear alternator analysis, EMI/EMC, controls, and mechanical design evaluation. This paper will provide an overview of some of the GRC technical efforts, including the current status, and a description of future efforts.

Schreiber, Jeffrey↗

NASA NTRS2008

Supporting Technology at GRC to Mitigate Risk as Stirling Power Conversion Transitions to Flight

Stirling power conversion technology has been reaching more advanced levels of maturity during its development for space power applications. The current effort is in support of the Advanced Stirling Radioisotope Generator (ASRG), which is being developed by the U.S. Department of Energy (DOE), Lockheed Martin Space Systems Company (LMSSC), Sunpower Inc., and the NASA Glenn Research Center (GRC). This generator would use two high-efficiency Advanced Stirling Convertors (ASCs) to convert thermal energy from a radioisotope heat source into electricity. Of paramount importance is the reliability of the power system and as a part of this, the Stirling power convertors. GRC has established a supporting technology effort with tasks in the areas of reliability, convertor testing, high-temperature materials, structures, advanced analysis, organics, and permanent magnets. The project utilizes the matrix system at GRC to make use of resident experts in each of the aforementioned fields. Each task is intended to reduce risk and enhance reliability of the convertor as this technology transitions toward flight status. This paper will provide an overview of each task, outline the recent efforts and accomplishments, and show how they mitigate risk and impact the reliability of the ASC s and ultimately, the ASRG.

Schreiber, Jeffrey G.↗

NASA NTRS2009

Supporting Technology at GRC to Mitigate Risk as Stirling Power Conversion Transitions to Flight

Schreiber, Jeffrey G.↗

NASA NTRS2012

A Comprehensive Structural Dynamic Analysis Approach for Multi Mission Earth Entry Vehicle (MMEEV) Development

The anticipated NASA Mars Sample Return Mission (MSR) requires a simple and reliable method in which to return collected Martian samples back to earth for scientific analysis. The Multi-Mission Earth Entry Vehicle (MMEEV) is NASA's proposed solution to this MSR requirement. Key aspects of the MMEEV are its reliable and passive operation, energy absorbing foam-composite structure, and modular impact sphere (IS) design. To aid in the development of an EEV design that can be modified for various missions requirements, two fully parametric finite element models were developed. The first model was developed in an explicit finite element code and was designed to evaluate the impact response of the vehicle and payload during the final stage of the vehicle's return to earth. The second model was developed in an explicit code and was designed to evaluate the static and dynamic structural response of the vehicle during launch and reentry. In contrast to most other FE models, built through a Graphical User Interface (GUI) pre-processor, the current model was developed using a coding technique that allows the analyst to quickly change nearly all aspects of the model including: geometric dimensions, material properties, load and boundary conditions, mesh properties, and analysis controls. Using the developed design tool, a full range of proposed designs can quickly be analyzed numerically and thus the design trade space for the EEV can be fully understood. An engineer can then quickly reach the best design for a specific mission and also adapt and optimize the general design for different missions.

Perino, Scott↗