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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 109 records · Page 6
All sourcesNASA NTRSDOE OSTI
NASA NTRS1977

Crystal growth from the vapor phase. Experiment MA-085

The positive effects of microgravity on crystal quality and the fundamental properties of the vapor transport reaction were established by analyzing the results of three transport experiments on multicomponent systems performed during the Apollo-Soyuz Test Project mission. The systems employed were GeSe0.99Te0.01-GeI4(A), GeS0.98Se0.02-GeCl4(B), and GeS-GeCl4-Ar (C). The crystallographic analysis is based on a direct comparison of space and ground-based (prototype) crystals employing X-ray diffraction, microprobe, microscopic, and chemical etching techniques. The results demonstrate a considerable improvement of the space-grown crystals in terms of chemical and crystalline homogeneity, surface morphology, and bulk perfection relative to ground specimens.

Wiedemeier, H.↗
NASA NTRS2000

Modeling of Ternary Element Site Substitution in NiAl

It is well recognized that ternary alloying additions can have a dramatic impact on the behavior of ordered intermetallic alloys such as nickel aluminides. Properties as diverse as yield strength, fracture strength, fracture mode, cyclic oxidation resistance, creep strength, and thermal and electrical diffusivity can change by orders of magnitude when a few percent or less of a ternary element is added. Yet our understanding of the resulting point defect structures and the simple site preferences of ternary alloying additions is poor because these are extremely difficult characteristics to determine. This disconnection between the understanding of the structure and properties in ordered alloys is at least in part responsible for the limited development and commercialization of these materials. Theoretical methods have provided useful but limited insight in this area, since most techniques suffer from constraints in the type of elements and the crystallographic structures that can be modeled. In an effort to overcome these limitations, the Bozzolo-Ferrante-Smith (BFS) method for alloys was designed. After a brief description of this approximate quantum mechanical approach, we use BFS to investigate the energetics of Si, Ti, V, Cr, Fe, Co, Cu, Zr, Nb, Mo, Ru, Hf, Ta and W additions to B2-ordered, stoichiometric NiAl. In addition to determining the site preference for these alloying additions over a range of compositions, we include results for the concentration dependence of the lattice parameter. In this introductory paper, we performed our analyses in the absence of constitutional and thermal vacancies for alloys of the form Ni50(Al,X)50. Where data exist, a comparison between experimental, theoretical, and BFS results is also included.

Bozzolo, Guillermo↗
NASA NTRS2000

Fretting Stresses in Single Crystal Superalloy Turbine Blade Attachments

Single crystal nickel base superalloy turbine blades are being utilized in rocket engine turbopumps and turbine engines because of their superior creep, stress rupture, melt resistance and thermomechanical fatigue capabilities over polycrystalline alloys. Currently the most widely used single crystal nickel base turbine blade superalloys are PWA 1480/1493 and PWA 1484. These alloys play an important role in commercial, military and space propulsion systems. High Cycle Fatigue (HCF) induced failures in aircraft gas turbine and rocket engine turbopump blades is a pervasive problem. Blade attachment regions are prone to fretting fatigue failures. Single crystal nickel base superalloy turbine blades are especially prone to fretting damage because the subsurface shear stresses induced by fretting action at the attachment regions can result in crystallographic initiation and crack growth along octahedral planes. Furthermore, crystallographic crack growth on octahedral planes under fretting induced mixed mode loading can be an order of magnitude faster than under pure mode I loading. This paper presents contact stress evaluation in the attachment region for single crystal turbine blades used in the NASA alternate Advanced High Pressure Fuel Turbo Pump (HPFTP/AT) for the Space Shuttle Main Engine (SSME). Single crystal materials have highly orthotropic properties making the position of the crystal lattice relative to the part geometry a significant factor in the overall analysis. Blades and the attachment region are modeled using a large-scale 3D finite element (FE) model capable of accounting for contact friction, material orthotrophy, and variation in primary and secondary crystal orientation. Contact stress analysis in the blade attachment regions is presented as a function of coefficient of friction and primary and secondary crystal orientation, Stress results are used to discuss fretting fatigue failure analysis of SSME blades. Attachment stresses are seen to reach peak values at locations where fretting cracks have been observed. Fretting stresses at the attachment region are seen to vary significantly as a function of crystal orientation. Attempts to adapt techniques used for estimating fatigue life in the airfoil region, for life calculations in the attachment region, are presented. An effective model for predicting crystallographic crack initiation under mixed mode loading is required for life prediction under fretting action.

Arakere, Nagaraj K.↗
NASA NTRS1992

Understanding crystallinity in aromatic polyimides

Aromatic polyimides are a class of polymers that show remarkable thermal stability, strength, and toughness. These properties make them attractive candidates for use in high-performance carbon fiber composites for airborne and spaceborne structural components. Our research centered on the development of an understanding of the underlying process of crystallite formation in a particular class of aryl polyimides for which there are some x-ray crystallographic data available. The ultimate aim of the project is to be able to develop a model sufficiently flexible to be able, on the basis of the chemical structure of a polymer in this class, to predict: (1) whether it will be prone to form crystallites; (2) crystallographic features of the crystallites; and (3) synthesis and/or processing conditions that will be favorable or unfavorable to crystallite formation. This will provide guidance to the laboratory chemists in their choice of candidate polymers and processing methods.

Celarier, Edward A.↗
NASA NTRS1976

Crystal growth from the vapour phase (ASTP experiment MA-085)

The positive effects of microgravity on crystal quality and fundamental properties of the vapor transport reaction were established by analyzing the results of three transport experiments on multi-component systems performed during the Apollo Soyuz Test Project (ASTP) mission. The systems employed were GeSe(0.99)Te(0.01) - GeI4 (A), GeS(0.98)Se(0.02) - GeCl4 (B), and GeS - GeCl4-Ar (C). The crystallographic analysis is based on a direct comparison of space and ground-based (prototype) crystals, employing X-ray diffraction, microprobe, microscopic, and chemical etching techniques. The results demonstrate a considerable improvement of the space-grown crystals in terms of chemical and crystalline homogeneity, surface morphology, and bulk perfection relative to ground specimens. The confirmation of greater mass transport rates than predicted for micro-gravity by present vapor transport models is of basic scientific and practical importance for the improvement of transport models and techniques on earth and for the development of a transport model for space conditions. The internal consistency and agreement between ASTP and Skylab results obtained for different compounds, transport agents, and temperature gradients strongly support the validity of these observations. The combined findings of improved crystal quality and high mass transport rates are of technological significance for space-processing applications.

Wiedemeier, H.↗
NASA NTRS1974

Petrographic and crystallographic study of silicate minerals in lunar rocks

Optical U-stage measurements, chemical microprobe data, and X-ray procession photographs of a bytownite twin group from rock 12032,44 are compared. Sharp but weak b and no c-reflections were observed for this An89 bytownite indicating a partly disordered structure. Euler angles, used to characterize the orientation of the optical indicatrix, compare better with values for plutonic than for volcanic plagioclase. This indicates that structural and optical properties cannot be directly correlated.

Carmichael, I. S. E.↗
NASA NTRS1991

On charging of snow particles in blizzard

The causes of the charge polarity on the blizzard, which consisted of fractured snow crystals and ice particles, were investigated. As a result, the charging phenomena showed that the characteristics of the blizzard are as follows: (1) In the case of the blizzard with snowfall, the fractured snow particles drifting near the surface of snow field (lower area: height 0.3 m) had positive charge, while those drifting at higher area (height 2 m) from the surface of snow field had negative charge. However, during the series of blizzards two kinds of particles positively and negatively charged were collected in equal amounts in a Faraday Cage. It may be considered that snow crystals with electrically neutral properties were separated into two kinds of snow flakes (charged positively and negatively) by destruction of the snow crystals. (2) In the case of the blizzard which consisted of irregularly formed ice drops (generated by peeling off the hardened snow field), the charge polarity of these ice drops salting over the snow field was particularly controlled by the crystallographic characteristics of the surface of the snow field hardened by the powerful wind pressure.

Shio, Hisashi↗
NASA NTRS1996

The Cooling History and Structure of the Ordinary Chondrite Parent Bodies

Most major meteorite classes exhibit significant ranges of metamorphism. The effects of metamorphism have been extensively characterized, but the heat source(s) and the metamorphic environment are unknown. Proposed beat sources include Al-26, Fe-60, electromagnetic induction, and impact. It is typically assumed that metamorphism occurred in parent bodies of some sort, but it uncertain whether these bodies were highly structured ("onion skins") or were chaotic mixes of material ("rubble piles"). The lack of simple trends of metallographic cooling rates with petrologic type has been considered supportive of both concepts. In this study, we use induced thermoluminescence (TL) as an indicator of thermal history. The TL of ordinary chondrites is produced by sodic feldspar, and the induced TL peak temperature is related to its crystallographic order/disorder. Ordered feldspar has TL peak temperatures of approx. 120 C, and disordered feldspar has TL peak temperatures of approx. 220 C. While ordered feldspar can be easily disordered in the laboratory by heating above 650 C and is easily quenched in the disordered form, producing ordered feldspar requires cooling at geologic cooling rates. We have measured the induced TL properties of 101 equilibrated ordinary chondrites, including 49 H, 29 L, and 23 LL chondrites. For the H chondrites there is an apparent trend of decreasing induced TL peak temperature with increasing petrologic type. H4 chondrites exhibit a tight range of TL peak temperatures, 190 C - 200 C, while H6 chondrites exhibit TL peak temperatures between 180 C and 190 C. H5 chondrites cover the range between H4 and H6, and also extend up to 210 C. Similar results are obtained for LL chondfiles and most L6 chondrites have lower induced TL peak temperatures than L5 chondrites.

Benoit, P. H.↗
NASA NTRS1984

A study of the solidification parameters influencing structures and properties in MAR-M246(Hf)

The nickel-base superalloy MAR-246(Hf) was studied to determine the factors affecting basic morphology and fatigue properties. Of particular interest was the degradation of fatigue properties with deviation from the 001 growth orientation. Examination of directionally solidified samples showed a dependence of carbide shape and interdentritic segregation on growth rate. Heat treatment studies focused on the gamma prime structure, determining that it reaches maximum growth after twenty-four hours but its size and stability depends on the temperature of the treatment. Fatigue test specimens were oriented crystallographically in the failed and unfailed regions and found to have rotated their orientation during the testing if they were located a significant distance from 001. This would place increased strain on the crystal and precipitate early failure.

Johnston, M. H.↗
NASA NTRS2004

Lunar and Planetary Science XXXV: Isotopes in Meteorites

The session"Isotopes in Meteorites" consisted of the following presentations:The Common Property of Isotopic Anomalies in Meteorites; Revised Production Rates for 22Na and 54Mn in Meteorites Using Cross Sections Measured for Neutron-induced Reactions; Modeling of 14C and 10Be Production Rates in Meteorites and Lunar Samples; Investigating Xenon Isotopic Fractionation During Rayleigh-type Distillation; The Mean Life Squared Relationship for Abundances of Extinct Radioactivities; and Magnesium Isotopic Fractionation of Forsterite During Evaporation from Different Crystallographic Surfaces.

Source record↗
NASA NTRS2009

Tensile Properties and Microstructure of Inconel 718 Fabricated with Electron Beam Freeform Fabrication (EBF(sup 3))

Electron beam freeform fabrication (EBF3) direct metal deposition processing was used to fabricate two Inconel 718 single-bead-width wall builds and one multiple-bead-width block build. Specimens were machined to evaluate microstructure and room temperature tensile properties. The tensile strength and yield strength of the as-deposited material from the wall and block builds were greater than those for conventional Inconel 718 castings but were less than those for conventional cold-rolled sheet. Ductility levels for the EBF3 material were similar to those for conventionally-processed sheet and castings. An unexpected result was that the modulus of the EBF3-deposited Inconel 718 was significantly lower than that of the conventional material. This low modulus may be associated with a preferred crystallographic orientation resultant from the deposition and rapid solidification process. A heat treatment with a high solution treatment temperature resulted in a recrystallized microstructure and an increased modulus. However, the modulus was not increased to the level that is expected for Inconel 718.

Bird, R. Keith↗
NASA NTRS2009

Electron Backscatter Diffraction (EBSD) Analysis and U-Pb Geochronology of the Oldest Lunar Zircon: Constraining Early Lunar Differentiation and Dating Impact-Related Deformation

The evolution of the early moon was dominated by two processes (i) crystallization of the Lunar Magma Ocean (LMO) and differentiation of potassium-rare earth element-phosphorous-rich residual magma reservoir referred to as KREEP, and (ii) an intense meteorite bombardment referred to as lunar cataclysm . The exact timing of these processes is disputed, and resolution relies on collection and interpretation of precise age data. This study examines the microstructure and geochronology of zircon from lunar impact breccias collected during the Apollo 17 mission. A large zircon clast within lunar breccia 72215,195 shows sector zoning in optical microscopy, cathodoluminescence (CL) imaging and Raman mapping, and indicates that it was a relict fragment of a much larger magmatic grain. Sensitive high resolution ion microprobe (SHRIMP) U-Pb analysis of the zircon shows that U and Th concentration correlate with sector zoning, with darkest CL domains corresponding with high-U and Th (approx.150 and approx.100 ppm respectively), and the brightest-CL sectors containing approx.30-50 ppm U and approx.10-20 ppm Th. This indicates that variations in optical CL and Raman properties correspond to differential accumulation of alpha-radiation damage in each sector. Electron backscatter diffraction (EBSD) mapping shows that the quality of electron backscatter patterns (band contrast) varies with sector zoning, with the poorest quality patterns obtained from high-U and Th, dark-CL zones. EBSD mapping also reveals a deformation microstructure that is cryptic in optical, CL and Raman imaging. Two orthogonal sets of straight discrete and gradational low-angle boundaries accommodate approx.12 misorientation across the grain. The deformation bands are parallel to the crystallographic {a}-planes of the zircon, have misorientation axes parallel to the c-axis, and are geometrically consistent with formation by dislocation creep associated with <100>{010} slip. The deformation bands are unlike curved morphology of crystal-plastic microstructures in tectonically deformed terrestrial zircon, and geometrically similar to dislocation microstructures reported in experimentally shocked zircon. We interpret these crystal-plastic deformation microstructures to have resulted from a significant impact, either directly from impact shock, or during ductile flow directly following the impact. The deformation bands appear to continue undeflected through the non-indexed, radiation-damaged areas of the grain, which suggests that the orientation variation predates any significant mechanical weakening from radiation damage in the grain, and therefore occurred early in its history.

Timms, Nick↗
NASA NTRS2019

High-Performance Computing Optimization for Aladyn – Adaptive Neural Network Molecular Dynamics Mini-Application

This report provides a description and performance evaluation of the optimization techniques for high performance computing (HPC) implementation of the open source Computational Materials mini-application Aladyn (https://github.com/nasa/aladyn). Aladyn is a basic molecular dynamics code written in FORTRAN 2003, which is designed to demonstrate the use of adaptive neural networks (ANNs) in atomistic simulations. The role of ANNs is to efficiently reproduce the very complex energy landscape resulting from the atomic interactions in materials with the accuracy of the more expensive quantum mechanics-based calculations. The ANN is trained on a large set of atomic structures calculated using the density functional theory (DFT) method. While achieving orders of magnitude faster computational performance than DFT, the ANN-based approach was still very computationally demanding compared to the conventional approach of using empirically fitted energy functions. After its initial development, Aladyn was evaluated and optimized by experts at the NASA Advanced Supercomputing (NAS) division to exploit modern supercomputer architectures. The code has been optimized for execution on multicore central processing units (CPUs), including Intel® Skylake microarchitecture, and on graphic accelerators, such as Nvidia® V100 graphic processing units (GPUs), using Open Multi-Processing (OpenMP) and Open Accelerators (OpenACC) programming interfaces. The optimization achieved a speedup of 4.7 times the baseline version on CPU performance and an additional 2.4 times on CPU+GPU performance. Atomistic computer simulations are a fundamental tool in materials research to model material properties form physics-based first principles. Atomic interaction, governed by Quantum Mechanics (QM) require sophisticated and highly computationally demanding mathematical models to calculate [1]. Classical methods use approximate functional forms, empirically fitted through a set of variable parameters to emulate atomic energies as direct functions of atomic coordinates [2]. While empirical potentials are computationally much simpler, allowing simulations of large-scale systems of up to a trillion (1012) atoms [3], they are substantially less accurate compared to quantum calculations and applicable only to very specific atomic configurations or predefined crystallographic phases. A recently suggested approach is to use heuristic machine learning methods [4], such as those based on Adaptive Neural Networks (ANNs) to predict atomic energies, after being trained on a sufficiently large database of QM-calculated structures [5,6]. This approach reduces significantly the computational complexity, allowing for simulations of orders of magnitude larger systems compared to QM-based methods without compromising accuracy. Still, compared to classical methods using empirical energy functions, ANN methods remain two- to three orders of magnitude more computationally demanding. Hence, the computational cost of simulations, together with the need for extensive training of ANNs, still makes the practical implementation of ANN-based methods quite challenging. The purpose of the Aladyn mini-application software [7], available as open source at https://github.com/nasa/aladyn, is to be a testbed for exploring possible optimization strategies to develop highly scalable parallel algorithms for ANN-based atomistic simulations. Aladyn is aimed at utilizing the architecture of the high-end modern highperformance computing (HPC) hardware based on multicore central processing units (CPUs) equipped with graphic processing unit (GPU) accelerators. Specifically, the goal is to optimize the performance on a single HPC compute node, before implementing scaling to multi-node parallelization using message passing interface (MPI). At the same time, the open source code of Aladyn can serve as a training model for students and professors in academia.

Yamakov, Vesselin I.↗
NASA NTRSDate not supplied

Uncertainty Quantification and Sensitivity Analysis in Process-Structure-Property Simulations for Laser Powder Bed Fusion Additive Manufacturing

Process variations and process-induced defects like porosity cause significant uncertainty in the microstructure and mechanical behavior of additively manufactured metals. Establishing process-structure-property (PSP) relationships and quantifying uncertainty using experiments alone is costly, especially for structural applications where mechanical allowables must be established for qualification and certification. This work presents a PSP simulation framework for laser powder bed fusion with a focus on uncertainty quantification through probabilistic calibration and multi-fidelity uncertainty propagation. Motivated by phenomenological input parameters related to grain nucleation and growth that are difficult to characterize, a global sensitivity analysis (GSA) is completed. Through GSA, the most important input parameters are identified based on their influence on the statistical distributions of microstructural metrics that influence mechanical behavior, including grain size, morphology, and crystallographic texture. The results provide insight on what experiments are necessary to quantify and control PSP uncertainties, particularly those associated with the more challenging input parameters.

additive manufacturing↗
NASA NTRS2020

Calorimetric Measurements of the Thermodynamic Properties of RE-Silicate Coating Materials

Thermodynamic quantities of coatings materials and siliceous debris-induced corrosion products are crucial to understand in order to develop mitigation strategies necessary to improve the durability of gas-turbine engines. Siliceous induced corrosion can occur when debris consisting mainly of CaO-MgO-Al2O3-SiO2 (CMAS) is ingested by aircraft engines during and after take-off, which sticks to hot surfaces and forms calcium rare-earth silicate oxyapatites. In this work, high-temperature oxide melt drop solution calorimetry (HT drop solution calorimetry) was used to obtain the enthalpies of formation for RE silicate (RE2Si2O7, RE2SiO5 where RE = Yb, Er, Y, Dy, Nd, Lu and Gd) environmental barrier coatings (EBCs) and the calcium RE silicate oxyapatite Ca2RE8(SiO4)6O2 (RE = Yb, Er, Y, Dy, Nd, Gd and Sm) corrosion products. Trends in the enthalpy of formation as a function of the ionic potential of the rare-earth cations in their related crystallographic sites are discussed.

Costa, Gustavo↗
NASA NTRS1999

Electrical Impact of SiC Structural Crystal Defects on High Electric Field Devices

Commercial epilayers are known to contain a variety of crystallographic imperfections. including micropipes, closed core screw dislocations. low-angle boundaries, basal plane dislocations, heteropolytypic inclusions, and non-ideal surface features like step bunching and pits. This paper reviews the limited present understanding of the operational impact of various crystal defects on SiC electrical devices. Aside from micropipes and triangular inclusions whose densities have been shrinking towards manageably small values in recent years, many of these defects appear to have little adverse operational and/or yield impact on SiC-based sensors, high-frequency RF, and signal conditioning electronics. However high-power switching devices used in power management and distribution circuits have historically (in silicon experience) demanded the highest material quality for prolonged safe operation, and are thus more susceptible to operational reliability problems that arise from electrical property nonuniformities likely to occur at extended crystal defects. A particular emphasis is placed on the impact of closed-core screw dislocations on high-power switching devices, because these difficult to observe defects are present in densities of thousands per cm,in commercial SiC epilayers. and their reduction to acceptable levels seems the most problematic at the present time.

Neudeck, Philip G.↗
NASA NTRS2000

Effect of Crystal Orientation on Analysis of Single-Crystal, Nickel-Based Turbine Blade Superalloys

High-cycle fatigue-induced failures in turbine and turbopump blades is a pervasive problem. Single-crystal nickel turbine blades are used because of their superior creep, stress rupture, melt resistance, and thermomechanical fatigue capabilities. Single-crystal materials have highly orthotropic properties making the position of the crystal lattice relative to the part geometry a significant and complicating factor. A fatigue failure criterion based on the maximum shear stress amplitude on the 24 octahedral and 6 cube slip systems is presented for single-crystal nickel superalloys (FCC crystal). This criterion greatly reduces the scatter in uniaxial fatigue data for PWA 1493 at 1,200 F in air. Additionally, single-crystal turbine blades used in the Space Shuttle main engine high pressure fuel turbopump/alternate turbopump are modeled using a three-dimensional finite element (FE) model. This model accounts for material orthotrophy and crystal orientation. Fatigue life of the blade tip is computed using FE stress results and the failure criterion that was developed. Stress analysis results in the blade attachment region are also presented. Results demonstrate that control of crystallographic orientation has the potential to significantly increase a component's resistance to fatigue crack growth without adding additional weight or cost.

Swanson, G. R.↗
NASA NTRS2004

Arylethynyl Substituted 9,lO-Anthraquinones: Tunable Stokes Shifts by Substitution and Solvent Polarity

2-Arylethynyl- and 2,6- and 2,7-diarylethynyl-substituted 9,lO-anthraquinones were synthesized via Sonogashira coupling reactions of 2-bromo-, 2,6-dibromo-, and 2,7-dibromo-9,10- anthraquinone with para-substituted phenylacetylenes. While the redox properties of those compounds are almost insensitive to substitution, their absorption maxima are linearly related to the Hammett constants with different slopes for electron donors and electron acceptors. ABI compounds are photoluminescent both in solution (quantum yields of emission <= 6 %), and as solids. The emission spectra have the characteristics of charge-transfer bands with large Stokes shifts (100-250 nm). The charge-transfer character of the emitting state is supported by large dipole moment differences between the ground and the excited state as concluded on the basis of molecular modeling and Lippert-Mataga correlations of the Stokes shifts with solvent polarity. Maximum Stokes shifts are attained by both electron-donating and -withdrawing groups. This is explained by a destabilization of the HOMO by electron donors and a stabilization of the LUMO by electron acceptors. X-ray crystallographic analysis of, for example, 2,7-bisphenylethynfl- 9,lO-anthraquinone reveals a monoclinic P21In space group and no indication for pi-overlap that would promote quenching, thus explaining emission from the solid state. Representative reduced forms of the title compounds were isolated as stable acetates of the corresponding dihydrs-9,10- anthraquinones. The emission of these compounds is blue-shifted relative to the parent oxidized forms and is attributed to internal transitions in the dihydro-9,lO-anthraquinone core.

Yang, Jinhua↗