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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 253 records · Page 14
All sourcesNASA NTRSDOE OSTI
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 OSTI2024

Extraction of Vibration Data with Imaging

To date, the primary sensing technology used to measure the vibration response has been accelerometers and strain gages mounted directly to the structure and using either wired or, more recently, wireless telemetry. Cost issues with these sensors and the associated data acquisition systems typically limit the numbers that are deployed on in situ structures. Although there are a few structures with larger sensing counts that in some cases exceed over 1000 sensors, more typical numbers range from ten to one hundred sensors resulting in low spatial resolution when they are applied to physically large systems. When one considers that nuclear power plant structures usually have complex geometries, material properties, connectivity and boundary conditions, it is clear these current approaches to vibration measurements can only provide limited information about a system’s dynamics response characteristics. As an alternative, many non-contact measurement technologies have emerged, including point wise measurement methods such as Global Positioning System (GPS), microwave interferometry, and laser Doppler vibrometry (LDV), as well as simultaneous full-field measurement methods such as electronic speckle pattern interferometry, holography interferometry, and muon tomography, some of which can provide high spatial resolution measurements. Among these methods, digital video imaging techniques have emerged as a feasible solution for full-field vibration measurements that provide significantly more detailed dynamic response information because every pixel becomes a measurement point. Furthermore, recent advances in image processing and computer vision algorithms have been successfully used to process video data for experimental and operational modal analysis. Such full-field measurements have the potential to significantly improve many current structural assessment procedures including system identification (modal parameter estimation), structural health monitoring, load reconstruction, model validation, and model updating. Furthermore, more recent full-field imaging techniques can be accomplished with relatively low-cost, commercially-available off-the-shelf cameras. However, these measurement procedures have other limitations that must be considered such as the ability to only measure visibly accessible points on a structure and a more limited dynamic range and bandwidth than can be achieved with accelerometers or strain gages.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
NASA NTRS1978

Interpolation and extrapolation of creep rupture data by the minimum commitment method. III - Analysis of multiheats

An outline is presented of approaches for treating multiheats on the basis of the focal point convergence method. The method has been employed in the case of two highly characterized multiheats, including a 304 stainless steel studied in Japan and a low alloy carbon steel studied in England. The method makes use of the same functional form for all materials. Only the constants are varied for each multiheat. Completely computerized procedures are employed for the determination of the constants. Once the basic analysis has been performed, the representation of various members in the same system is achieved by adding linear expressions of log stress, changing only two constants in the equations to represent a selected heat.

Manson, S. S.↗
NASA NTRS2000

Microgravity Disturbance Characterization of the Quench Module Insert (QMI) Phase Change Device (PCD)

The Materials Science Research Facility (MSRF) is a multi-user, multi-purpose facility for materials science research. One experiment within the MSRF will be the Quench Module Insert (QMI), a high-temperature furnace with unique capabilities for processing different classes of materials. The primary functions of the QMI furnace are to melt, directionally solidify, and quench metallic samples, providing data to aid in understanding the effects of the microgravity environment on the characteristics of these processed metals. The QMI houses sealed individual sample ampoules containing material to be processed. Quenching of the samples in the QMI furnace is accomplished by releasing low-melting-point metallic shoes into contact with the outside of the sample ampoule, dissipating heat and cooling the sample inside. The impact from this method of quench will induce sample vibrations which could be large enough to adversely affect sample quality. Utilizing breadboard hardware, the sample quench sequence, releasing the shoes, was conducted. Data was collected from accelerometers located on the breadboard sample cartridge, indicating the maximum acceleration achieved by the sample. The primary objective of the test described in this presentation was to determine the acceleration imparted on the sample by the shoe contact. From this information, the science community can better assess whether this method of quench will allow them to obtain the data they need.

Gattis, Christy↗
NASA NTRS1999

Analytical Prediction of Damage Growth in Notched Composite Panels Loaded in Axial Compression

A progressive failure analysis method based on shell elements is developed for the computation of damage initiation and growth in stiffened thick-skin stitched graphite-epoxy panels loaded in axial compression. The analysis method involves a step-by-step simulation of material degradation based on ply-level failure mechanisms. High computational efficiency is derived from the use of superposed layers of shell elements to model each ply orientation in the laminate. Multiple integration points through the thickness are used to obtain the correct bending effects through the thickness without the need for ply-by-ply evaluations of the state of the material. The analysis results are compared with experimental results for three stiffened panels with notches oriented at 0, 15 and 30 degrees to the panel width dimension. A parametric study is performed to investigate the damage growth retardation characteristics of the Kevlar stitch lines in the pan

Ambur, Damodar R.↗
NASA NTRS2010

Corrosion-Resistant Container for Molten-Material Processing

In a carbothermal process, gaseous methane is passed over molten regolith, which is heated past its melting point to a temperature in excess of 1,625 C. At this temperature, materials in contact with the molten regolith (or regolith simulant) corrode and lose their structural properties. As a result, fabricating a crucible to hold the molten material and providing a method of contact heating have been problematic. Alternative containment approaches use a large crucible and limit the heat zone of the material being processed, which is inefficient because of volume and mass constraints. Alternative heating approaches use non-contact heating, such as by laser or concentrated solar energy, which can be inefficient in transferring heat and thus require higher power heat sources to accomplish processing. The innovation is a combination of materials, with a substrate material having high structural strength and stiffness and high-temperature capability, and a coating material with a high corrosion resistance and high-temperature capability. The material developed is a molybdenum substrate with an iridium coating. Creating the containment crucible or heater jacket using this material combination requires only that the molybdenum, which is easily processed by conventional methods such as milling, electric discharge machining, or forming and brazing, be fabricated into an appropriate shape, and that the iridium coating be applied to any surfaces that may come in contact with the corrosive molten material. In one engineering application, the molybdenum was fashioned into a container for a heat pipe. Since only the end of the heat pipe is used to heat the regolith, the container has a narrowing end with a nipple in which the heat pipe is snugly fit, and the external area of this nipple, which contacts the regolith to transfer heat into it, is coated with iridium. At the time of this reporting, no single material has been found that can perform the functions of this combination of materials, and other combinations of materials have not proven to be survivable to the corrosiveness of this environment. High-temperature processing of materials with similar constituencies as lunar regolith is fairly common. The carbo-thermal process is commonly used to make metallurgical-grade silicon for the semiconductor and solar-cell industries.

Stern, Theodore G.↗
NASA NTRS1976

Method of making an apertured casting

An apertured casting is made by first forming a duplicate in the shape of the finished casting, positioning refractory metal bodies such as wires in the duplicate at points corresponding to apertures or passageways in finished products, forming a ceramic coating on the duplicate, removing the duplicate material, firing the ceramic in a vacuum or inert atmosphere, vacuum casting the metal in the ceramic form, removing the ceramic form, heating the cast object in an atmospheric furnace to oxidize the refractory metal bodies and then leaching the oxidized refractory bodies from the casting with a molten caustic agent or acid solution.

Terray, A.↗
DOE OSTI2026

Fast and accurate calculation of EXAFS Debye-Waller factors in U⁢O2 using the dynamical matrix method

Theoretical modeling of bonding dynamics in metal oxides is required for predicting their thermal conductivity, catalytic activity, and mechanical properties. A primary challenge is the scarcity of experimental methods for validating theoretical predictions of these atomic-scale dynamics. This work presents a workflow that uses experimental extended x-ray absorption fine structure (EXAFS) data collected at high temperatures to validate an interatomic force field for uranium dioxide (UO2), an important model material. The validated force field is then used to drive computationally intensive molecular dynamics (MD) simulations and as input for the much faster dynamical matrix Debye-Waller (DMDW) method. The predicted values of the Debye-Waller factors from the DMDW calculations are in good agreement with those obtained from the MD simulations, with residual pair-specific differences attributable to quantum zero-point motion at low temperatures and lattice anharmonicity at high temperatures. We further show that theoretical EXAFS spectra constructed directly from DMDW-derived Debye-Waller factors reproduce the experimental data (at relatively low temperatures) with accuracy comparable to full MD-EXAFS, providing an additional validation of the choice of the potential. This study establishes a validated, rapid computational pathway for modeling bond dynamics, naturally incorporating quantum nuclear\\\\r\\\\nstatistics absent in classical simulations, which are essential for the mechanistic understanding of complex oxide materials.

58 GEOSCIENCES↗
DOE OSTI2024

Three-dimensional higher-order saddle-point-induced flatbands in Co-based kagome metals

The saddle point (Van Hove singularity) exhibits a divergent density of states in two-dimensional systems, leading to fascinating phenomena such as strong correlations and unconventional superconductivity, yet it is seldom observed in three-dimensional (3D) systems. In this work we find two types of 3D higher-order saddle points (HOSPs) in emerging 3D kagome metals YbCo 6⁢ Ge 6 and MgCo 6 ⁢Ge 6 . Both HOSPs exhibit a singularity in their density of states, which is significantly enhanced compared to the ordinary saddle point. The HOSP near the Fermi energy generates a flatband extending a large area in the Brillouin zone, potentially amplifying the correlation effect and fostering electronic instabilities. Two types of HOSPs exhibit distinct robustness upon element substitution and lattice distortions in these kagome compounds. Our work paves the way for engineering exotic band structures, such as saddle points and flatbands, and exploring interesting phenomena in Co-based kagome materials.

36 MATERIALS SCIENCE↗
NASA NTRS1987

Calculation of strain-energy release rates with higher order and singular finite elements

A general finite element procedure for obtaining strain-energy release rates for crack growth in isotropic materials is presented. The procedure is applicable to two-dimensional finite element analyses and uses the virtual crack-closure method. The procedure was applied to nonsingular 4-noded (linear), 8-noded (parabolic), and 12-noded (cubic) elements and to quarter-point and cubic singularity elements. Simple formulas for strain-energy release rates were obtained with this procedure for both nonsingular and singularity elements. The formulas were evaluated by applying them to two mode I and two mixed mode problems. Comparisons with results from the literature for these problems showed that the formulas give accurate strain-energy release rates.

Raju, I. S.↗
NASA NTRS2003

Performance of the NASA Digitizing Core-Loss Instrumentation

The standard method of magnetic core loss measurement was implemented on a high frequency digitizing oscilloscope in order to explore the limits to accuracy when characterizing high Q cores at frequencies up to 1 MHz. This method computes core loss from the cycle mean of the product of the exciting current in a primary winding and induced voltage in a separate flux sensing winding. It is pointed out that just 20 percent accuracy for a Q of 100 core material requires a phase angle accuracy of 0.1 between the voltage and current measurements. Experiment shows that at 1 MHz, even high quality, high frequency current sensing transformers can introduce phase errors of a degree or more. Due to the fact that the Q of some quasilinear core materials can exceed 300 at frequencies below 100 kHz, phase angle errors can be a problem even at 50 kHz. Hence great care is necessary with current sensing and ground loops when measuring high Q cores. Best high frequency current sensing accuracy was obtained from a fabricated 0.1-ohm coaxial resistor, differentially sensed. Sample high frequency core loss data taken with the setup for a permeability-14 MPP core is presented.

Schwarze, Gene E.↗
NASA NTRS2001

High- and low-LET induced chromosome damage in human lymphocytes: a time-course of aberrations in metaphase and interphase

PURPOSE: To investigate how cell-cycle delays in human peripheral lymphocytes affect the expression of complex chromosome damage in metaphase following high- and low-LET radiation exposure. MATERIALS AND METHODS: Whole blood was irradiated in vitro with a low and a high dose of 1 GeV u(-1) iron particles, 400MeV u(-1) neon particles or y-rays. Lymphocytes were cultured and metaphase cells were collected at different time points after 48-84h in culture. Interphase chromosomes were prematurely condensed using calyculin-A, either 48 or 72 h after exposure to iron particles or gamma-rays. Cells in first division were analysed using a combination of FISH whole-chromosome painting and DAPI/ Hoechst 33258 harlequin staining. RESULTS: There was a delay in expression of chromosome damage in metaphase that was LET- and dose-dependant. This delay was mostly related to the late emergence of complex-type damage into metaphase. Yields of damage in PCC collected 48 h after irradiation with iron particles were similar to values obtained from cells undergoing mitosis after prolonged incubation. CONCLUSION: The yield of high-LET radiation-induced complex chromosome damage could be underestimated when analysing metaphase cells collected at one time point after irradiation. Chemically induced PCC is a more accurate technique since problems with complicated cell-cycle delays are avoided.

Non-NASA Center↗
DOE OSTI2024

Tutorial: Defects in topological semimetals

Three-dimensional topological semimetals are a class of electronic materials in which their bulk and surface states contain linear band touching nodes near the Fermi level. Like semiconductors, their properties will be affected by point and extended defects in their crystal structures, although the extent to which defects and disorders influence topological semimetals may differ in key ways due to their unique electronic structures. In this Tutorial, we provide an overview of the defects in topological semimetals, covering both computational and experimental methods for exploring defect-property relationships. We also include a discussion on open questions that still need to be explored further.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Importance of finite-size corrections for accurate ab initio modeling of carrier capture at semiconductor defects: A case study of substitutional C N in GaN

In ab initio studies of carrier-capture processes in defective semiconductor materials, the single-effective-mode formalism and the static-coupling approximation have become the predominant theoretical approaches for determining carrier-capture coefficients. The single-mode formalism relies on accurate nonequilibrium defect energies obtained from density-functional theory (DFT), where required inputs are a series of configurationally displaced, defect-containing supercells obtained using an interpolative ansatz, and where the DFT outputs are corresponding total energies that have traditionally been postprocessed using a long-established ground-state formulation of finite-size corrections and defect-formation energies. This formulation remains commonly used even though the defects that form a configuration-coordinate (CC) diagram typically exist as structures that are displaced from the ground state. To remedy this inconsistency, Kumagai has recently proposed novel methods for implementing finite-size corrections specifically intended for DFT calculations of the defect energies used to construct CC diagrams and implement the single-mode formalism [Y. Kumagai, Phys. Rev. B 107, L220101 (2023)]. Kumagai's approach builds on the latest finite-size-correction methods introduced to describe vertical charge-state transitions for charge-localizing point defects in semiconductors and insulators [T. Gake et al., Phys. Rev. B 101, 020102 (2020); S. Falletta et al., Phys. Rev. B 102, 041115 (2020)]. The newly identified finite-size artifact treated in these studies is the polarization charge induced on a configurationally frozen defect and its subsequent interaction with a vertical transition in charge state. In this work, we evaluate Kumagai's proposed methodology by applying it in a high-precision DFT study of carrier capture by substitutional C N in GaN, a well-characterized and technologically relevant defect and material. We have rigorously calculated C N defect energies across various supercell sizes for each defect configuration and charge state on the hole-capture CC diagram of C N (𝑞=−1), enabling a direct comparison of the slopes of the defect energies versus inverse cell size with those predicted by Kumagai. The most consequential prediction of Kumagai's method is that these slopes distinctly vary as the square of the linear-interpolation parameter used to construct the nonequilibrium defect configurations. Our results quantitatively support this prediction. Moreover, with these new finite-size corrections and multiple-cell-size DFT calculations in place, we find that the classical energy barrier for hole capture by C N (𝑞=−1) in GaN decreases to 0.092–0.127 eV. This finding confirms the recent ≈ 0.1 eV prediction of Reshchikov based on the weak temperature dependence for hole capture observed in photoluminescence experiments [M. A. Reshchikov, J. Appl. Phys. 129, 121101 (2021)]. These results stand in stark contrast to previously calculated barriers of 0.486 and 0.73 eV, which also used the single-mode formalism but were obtained by instead using ground-state-based finite-size corrections. Our reduced classical barrier for capture increases the temperature-dependent hole-capture coefficient of a C N (𝑞=−1) defect by more than two to four orders of magnitude for temperatures of 100–600 K, compared to the previous 0.486 eV results. While other defects may not be as dramatically affected as here, we suggest that incorporating proper finite-size corrections for the vertical-transition-like states embedded within CC diagrams is an essential, yet previously unrecognized, component of accurate modeling of carrier-capture when using the single-effective-mode formalism.

dielectric properties↗
NASA NTRS1986

Making High-Porosity Alloy Spheroids

Noncontact process yields low-density, porous microstructure. Small spheroids of porous alloys with large surface area per unit volume produced by containerless processing method. Without container walls to serve as nucleation sites, alloy cools to well below normal freezing point without solidifying. Solidification then proceeds rapidly; interdendritic liquid pulled out by growing crystals, resulting in porous microstructure. The more rapid the cooling rate, the faster crystals grow and more porous solid becomes. Drop-tube method useful in creating porous microstructures from other materials including oxides, carbides, and organic materials. Other means of containerless processing - acoustic or air-jet levitation, low-gravity float melting, melt spinning, or jet spraying, adapted to process.

Ethridge, E. C.↗
NASA NTRS1994

Development of braided rope engine seals

In this study, after reviewing current seal design concepts, the potential of textile structures for seal design is examined from the material, structural, and fabrication points of view. Braided structures are identified as potential candidates for hypersonic seal structures because of their conformability and design flexibility. A large family of braided structures using 2-D and 3-D architecture can be designed using well established methods to produce a wide range of braiding yarn orientation for wear resistance as well as seal porosity control. As a first demonstration of the approach, 2-D braided fiberglass seals were fabricated according to a factorial design experiment by varying braiding angles, fractional longitudinal fibers, and preload pressure levels. Factorial diagrams and response surfaces were constructed to elucidate the inter-relationship of the braiding parameters as well as the effect of preload pressures on leakage resistance of the seal. It was found that seal resistance is a strong function of fractional longitudinal fiber content. As braiding angle increases, seal leakage resistance increases, especially at high preload pressures and in seals having high proportion of longitudinal fibers.

Ko, Frank K.↗
NASA NTRS2003

Succinonitrile Purification Facility

The Succinonitrile (SCN) Purification Facility provides succinonitrile and succinonitrile alloys to several NRA selected investigations for flight and ground research at various levels of purity. The purification process employed includes both distillation and zone refining. Once the appropriate purification process is completed, samples are characterized to determine the liquidus and/or solidus temperature, which is then related to sample purity. The lab has various methods for measuring these temperatures with accuracies in the milliKelvin to tenths of milliKelvin range. The ultra-pure SCN produced in our facility is indistinguishable from the standard material provided by NIST to well within the stated +/- 1.5mK of the NIST triple point cells. In addition to delivering material to various investigations, our current activities include process improvement, characterization of impurities and triple point cell design and development. The purification process is being evaluated for each of the four vendors to determine the efficacy of each purification step. We are also collecting samples of the remainder from distillation and zone refining for analysis of the constituent impurities. The large triple point cells developed will contain SCN with a melting point of 58.0642 C +/- 1.5mK for use as a calibration standard for Standard Platinum Resistance Thermometers (SPRTs).

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