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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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Covalency in Fe 2 O 3 and FeO: Consequences for XPS satellite intensity
The covalent character of the interaction between the metal cation and the oxygen ligands has been examined for two Fe oxides with different nominal oxidation states, Fe(II)O, and Fe(III) 2 O 3 . The covalent character is examined for the initial, ground state configuration and for the ionic states involving the removal of a shallow core, Fe 3p, and a deep core, Fe 2p, electron. The covalency is assessed based on novel theoretical analyses of wave functions for the various cases. It is found that the covalency is considerably different for different oxidation states and for different ionized and non-ionized configurations. The changes in covalency for the ions are shown to be responsible for important changes in relaxation energies for X-Ray Photoelectron Spectroscopy (XPS) spectra and in the intensity lost from main XPS peaks to shake satellites. While these consequences are not observables themselves, they are important for the interpretation of the XPS spectra, in particular, for efforts to extract stoichiometries of these iron oxides from XPS data. This is a finding likely applicable across various 3d transition metal oxide materials.
Equilipy: a python package for calculating phase equilibria
The CALPHAD (CALculation of PHAse Diagram) approach (Nigel Saunders & Miodownik, 1998) provides predictions for thermodynamically stable phases in multicomponent-multiphase materials across a wide range of temperatures. Consequently, the CALPHAD calculations became an essential tool in materials and process design (Luo, 2015). Such design tasks frequently require navigating a high-dimensional space due to multiple components involved in the system. This increasing complexity demands high-throughput CALPHAD calculations, especially in the rapidly evolving field of alloy design. In response to the need, we developed Equilipy an open-source Python package designed for calculating phase equilibria of multicomponent-multiphase systems. Equilipy is specifically tailored for high-throughput CALPHAD calculations, offering parallel computations across multiple processors and nodes with the given NPT input conditions namely elemental compositions (N), pressure (P), and temperature (T). Equilipy utilizes the program structure and Gibbs energy functions from the Fortran-based program, Thermochimica (Piro et al., 2013), with incorporating a new Gibbs energy minimization algorithm. This algorithm, originally developed by Capitani and Brown in 1987 (Capitani & Brown, 1987), has been revised and implemented to enhance the stability and performance of calculations. The Fortran codes are precompiled and interfaced with Python via F2PY, ensuring high computation speed. Benchmark tests shown in Figure 1 demonstrate that Equilipy’s computation speed is comparable to those of established commercial software, TC-Python and PanPython. This result highlights its efficiency and potential applications in various scientific and industrial fields.
The effects of crushing speed on the energy-absorption capability of composite tubes
The energy-absorption capability as a function of crushing speed was determined for Thornel 300-Fiberite 934 (Gr-E) and Kevlar-49-Fiberite 934 (K-E) composite material. Circular cross section tube specimens were crushed at speeds ranging from 0.01 to 12 m/sec. Ply orientations of the tube specimens were (0/ +/- theta)2 and (+/- theta)2 where theta = 15, 45, and 75 deg. Based upon the results of these tests, the energy-absorption capability of Gr-E and K-E was determined to be a function of crushing speed. The magnitude of the effects of crushing speed on energy-absorption capability was determined to be a function of the mechanisms that control the crushing process. The effects of crushing speed on the energy-absorption capability is related to whether the mechanical response of the crushing mechanism that controls the crushing process is a function of strain rate. Energy-absorption capability of Gr-E and K-E tubes ranged between 0 and 35 percent and 20 and 45 percent, respectively, depending upon ply orientation.
A new technology for manufacturing scheduling derived from space system operations
A new technology for producing finite capacity schedules has been developed in response to complex requirements for operating space systems such as the Space Shuttle, the Space Station, and the Deep Space Network for telecommunications. This technology has proven its effectiveness in manufacturing environments where popular scheduling techniques associated with Materials Resources Planning (MRPII) and with factory simulation are not adequate for shop-floor work planning and control. The technology has three components. The first is a set of data structures that accommodate an extremely general description of a factory's resources, its manufacturing activities, and the constraints imposed by the environment. The second component is a language and set of software utilities that enable a rapid synthesis of functional capabilities. The third component is an algorithmic architecture called the Five Ruleset Model which accommodates the unique needs of each factory. Using the new technology, systems can model activities that generate, consume, and/or obligate resources. This allows work-in-process (WIP) to be generated and used; it permits constraints to be imposed or intermediate as well as finished goods inventories. It is also possible to match as closely as possible both the current factory state and future conditions such as promise dates. Schedule revisions can be accommodated without impacting the entire production schedule. Applications have been successful in both discrete and process manufacturing environments. The availability of a high-quality finite capacity production planning capability enhances the data management capabilities of MRP II systems. These schedules can be integrated with shop-floor data collection systems and accounting systems. Using the new technology, semi-custom systems can be developed at costs that are comparable to products that do not have equivalent functional capabilities and/or extensibility.
NASA Technical Standards Program
The NASA Technical Standards Program was officially established in 1997 as result of a directive issued by the Administrator. It is responsible for Agency wide technical standards development, adoption (endorsement), and conversion of Center-unique standards for Agency wide use. One major element of the Program is the review of NSA technical standards products and replacement with non-Government Voluntary Consensus Standards in accordance with directions issued by the Office of Management and Budget. As part of the Program's function, it developed a NASA Integrated Technical Standards Initiative that consists of and Agency wide full-text system, standards update notification system, and lessons learned-standards integration system. The Program maintains a 'one stop-shop' Website for technical standards ad related information on aerospace materials, etc. This paper provides information on the development, current status, and plans for the NAS Technical Standards Program along with metrics on the utility of the products provided to both users within the nasa.gov Domain and the Public Domain.
Nonlinear Bulging Factors for Longitudinal and Circumferential Cracks in Cylindrical Shells Subjected to Combined Loads
Results of a geometrically nonlinear finite element parametric study to determine curvature correction factors or bulging factors that account for increased crack-tip stresses due to curvature for longitudinal and circumferential cracks in unstiffened cylindrical shells subjected to combined loads are presented. Nondimensional parameters varied in the study include the shell curvature parameter, l , which is a function of the shell radius, the shell wall thickness, and the crack length; a pressure loading parameter, h , which is a function of the shell geometry, material properties and the applied internal pressure; and a biaxial loading parameter, c , which is the ratio of the farfield axial stress to the farfield circumferential stress. The major results are presented in the form of contour plots of the bulging factor as a function of these three nondimensional parameters. These plots identify the ranges of the shell curvature and loading parameters for which the effects of geometric nonlinearity are significant, and show the effect of the biaxial loads on the value of the bulging factor. Simple empirical expressions for the bulging factor are then derived from the numerical results and are shown to predict accurately the nonlinear response of shells with longitudinal and circumferential cracks.
Non-Uniform Thickness Electroactive Device
An electroactive device comprises at least two layers of material, wherein at least one layer is an electroactive material and wherein at least one layer is of non-uniform thickness. The device can be produced in various sizes, ranging from large structural actuators to microscale or nanoscale devices. The applied voltage to the device in combination with the non-uniform thickness of at least one of the layers (electroactive and/or non-electroactive) controls the contour of the actuated device. The effective electric field is a mathematical function of the local layer thickness. Therefore, the local strain and the local bending/ torsion curvature are also a mathematical function of the local thickness. Hence the thinnest portion of the actuator offers the largest bending and/or torsion response. Tailoring of the layer thicknesses can enable complex motions to be achieved.
Overview of Heatshield for Extreme Entry Environment Technology (HEEET)
The objective of the Heatshield for Extreme Entry Environment Technology (HEEET) projects is to mature a 3-D Woven Thermal Protection System (TPS) to Technical Readiness Level (TRL) 6 to support future NASA missions to destinations such as Venus and Saturn. Destinations that have extreme entry environments with heat fluxes > 3500 W/cm2 and pressures up to 5 atmospheres, entry environments that NASA has not flown since Pioneer-Venus and Galileo. The scope of the project is broad and can be split into roughly four areas, Manufacturing/Integration, Structural Testing and Analysis, Thermal Testing and Analysis and Documentation. Manufacturing/Integration covers from raw materials, piece part fabrication to final integration on a 1-meter base diameter 45-degree sphere cone Engineering Test Unit (ETU). A key aspect of the project was to transfer as much of the manufacturing technology to industry in preparation to support future mission infusion. The forming, infusion and machining approaches were transferred to Fiber Materials Inc. and FMI then fabricated the piece parts from which the ETU was manufactured. The base 3D-woven material consists of a dual layer weave with a high-density outer layer to manage recession in the system and a lower density, lower thermal conductivity inner layer to manage the heat load. At the start of the project it was understood that due to weaving limitations the heat shield was going to be manufactured from a series of tiles. And it was recognized that the development of a seam solution that met the structural and thermal requirements of the system was going to be the most challenging aspect of the project. It was also recognized that the seam design would drive the final integration approach and therefore the integration of the ETU was kept in-house within NASA. A final seam concept has been successfully developed and implemented on the ETU. The structural testing and analysis covers from characterization of the different layers of the infused material as functions of weave direction and temperature to sub-component level testing such as 4pt bend testing at sub-ambient and elevated temperature and culminates in testing of the ETU results from which will validate the structural models developed using the element and sub-component level tests. Given the seam has to perform both structurally and aerothermally during entry a novel 4pt bend test fixture was developed allowing articles to be tested while the front surface is heated with a laser. These tests are being utilized to establish the systems structural capability during entry.A broad range of aerothermal tests (arcjet tests) were performed to develop material response models for predicting the required TPS thickness to meet a missions needs and to evaluate failure modes and establish the capability of the system. The final aspect of the project is to develop a comprehensive Design and Data Book such that a future mission will have the information necessary to adopt the technology. This presentation will provide an overview for each of these areas and argue that HEEET has successfully achieved TRL 6.
Flexible CO 2 Sensor Architecture with Selective Nitrogen Functionalities by One‐Step Laser‐Induced Conversion of Versatile Organic Ink
Abstract Nitrogen‐containing carbons (NC) are a class of sustainable materials for selective CO 2 adsorption. A versatile concept is introduced to fabricate flexible NC‐based sensor architectures for room‐temperature sensing of CO 2 in a one‐step laser conversion of primary films cast from abundant precursors. By the unidirectional energy impact in conjunction with depth‐dependent attenuation of the laser beam, a layered sensor heterostructure with a porous transducer and active sensor layer is formed. Comprehensive microscopic and spectroscopic cross‐sectional analyses confirm the preservation of the high content of imidazolic nitrogen in the sensor. The performance is optimized in terms of material morphology, chemical composition, and surface chemistry to achieve a linear relative resistive response of up to Δ R / R 0 = −14.3% (10% of CO 2 ). Thermodynamic analysis yields Δ ads H values of −35.6 and 34.1 kJ·mol −1 for H 2 O and CO 2 , respectively. The sensor is operable even in humid environments (e.g., ∆ R / R 0,RH = 80% = 0.53%) and shows good performance upon strong mechanical deformation.
Quantifying Thermal Output of Energetic Materials (LDRD Final Report)
We present the results of an LDRD project, funded by the Nuclear Deterrence IA, to develop capabilities for quantitative assessment of pyrotechnic thermal output. The thermal battery igniter is used as an exemplar system. Experimental methodologies for thermal output evaluation are demonstrated here, which can help designers and engineers better specify pyrotechnic components , provide thermal output guidelines for new formulations, and generate new metrics for assessing component performance and margin given a known failure condition. A heat-transfer analysis confirms that the dominant mode of energy transfer from the pyrotechnic output plume to the heat pellet is conduction via deposition of hot titanium particles. A simple lumped-parameter model of titanium particle heat transfer and a detailed multi-phase model of deposition heat transfer are discussed. Pyrotechnic function, as defined by "go/no-go" standoff testing of a heat pellet, is correlated with experimentally measured igniter plume temperature, titanium metal particle temperature, and energy deposition. Three high-speed thermal diagnostics were developed for this task. A three-color imaging pyrometer, acquiring 100k images per second on three color channels, is deployed for measurement of titanium particle temperatures. Complimentary measurements of the overall igniter plume emission ("color") temperature were conducted using a transmission-grating spectrograph in line-imaging mode. Heat flux and energy deposition to a cold wall at the heat-pellet location were estimated using an eroding thermocouple probe, with a frequency response of ~5 kHz. Ultimate "go/no-go" function in the igniter/heat-pellet system was correlated with quantitative thermal metrics, in particular surface energy deposition and plume color temperature. Titanium metal-particle and plume color temperatures both experience an upper bound approximated by the 3245-K boiling point of TiO 2 . Average metal-particle temperatures remained nearly constant for all standoff distances at T = 2850 K, ± 300 K, while plume color temperature and heat flux decay with standoff—suggesting that heat-pellet failure results from a drop in metal-particle flux and not particle temperature. At 50% likelihood of heat-pellet failure, peak time-resolved plume color temperatures drop well below TiO 2 boiling to ~2000 - 2200 K, near the TiO 2 melting point. Estimates of peak heat flux decline from up to 1 GW/m 2 for near-field standoffs to below 320 MW/m 2 at 50% failure likelihood.
Solving Component Structural Dynamic Failures Due to Extremely High Frequency Structural Response on the Space Shuttle Program
For many years, the capabilities to determine the root-cause failure of component failures have been limited to the analytical tools and the state of the art data acquisition systems. With this limited capability, many anomalies have been resolved by adding material to the design to increase robustness without the ability to determine if the design solution was satisfactory until after a series of expensive test programs were complete. The risk of failure and multiple design, test, and redesign cycles were high. During the Space Shuttle Program, many crack investigations in high energy density turbomachines, like the SSME turbopumps and high energy flows in the main propulsion system, have led to the discovery of numerous root-cause failures and anomalies due to the coexistences of acoustic forcing functions, structural natural modes, and a high energy excitation, such as an edge tone or shedding flow, leading the technical community to understand many of the primary contributors to extremely high frequency high cycle fatique fluid-structure interaction anomalies. These contributors have been identified using advanced analysis tools and verified using component and system tests during component ground tests, systems tests, and flight. The structural dynamics and fluid dynamics communities have developed a special sensitivity to the fluid-structure interaction problems and have been able to adjust and solve these problems in a time effective manner to meet budget and schedule deadlines of operational vehicle programs, such as the Space Shuttle Program over the years.
Direct Imaging of Hydrogen‐Driven Dislocation and Strain Field Evolution in a Stainless Steel Grain
Hydrogen embrittlement (HE) poses a significant challenge to the durability of materials used in hydrogen production and utilization. Disentangling the competing nanoscale mechanisms driving HE often relies on simulations and electron-transparent sample techniques, limiting experimental insights into hydrogen-induced dislocation behavior in bulk materials. This study employs in situ Bragg coherent X-ray diffraction imaging to track three-dimensional (3D) dislocation and strain field evolution during hydrogen charging in a bulk grain of austenitic 316 stainless steel. Tracking a single dislocation reveals hydrogen-enhanced mobility and relaxation, consistent with dislocation dynamics simulations. Subsequent observations reveal dislocation unpinning and climb processes, likely driven by osmotic forces. Additionally, nanoscale strain analysis around the dislocation core directly measures hydrogen-induced elastic shielding. These findings experimentally validate theoretical predictions and offer mechanistic insights into hydrogen-driven dislocation behavior. The quantified nanoscale phenomena serve as critical inputs for multiscale modeling frameworks to predict bulk material responses and accelerate the development of HE-resistant alloys.
X-ray diffraction at the National Ignition Facility
We report details of an experimental platform implemented at the National Ignition Facility to obtain in situ powder diffraction data from solids dynamically compressed to extreme pressures. Thin samples are sandwiched between tamper layers and ramp compressed using a gradual increase in the drive-laser irradiance. Pressure history in the sample is determined using high-precision velocimetry measurements. Up to two independently timed pulses of x rays are produced at or near the time of peak pressure by laser illumination of thin metal foils. The quasi-monochromatic x-ray pulses have a mean wavelength selectable between 0.6 Å and 1.9 Å depending on the foil material. The diffracted signal is recorded on image plates with a typical 2 θ x-ray scattering angle uncertainty of about 0.2° and resolution of about 1°. Analytic expressions are reported for systematic corrections to 2 θ due to finite pinhole size and sample offset. A new variant of a nonlinear background subtraction algorithm is described, which has been used to observe diffraction lines at signal-to-background ratios as low as a few percent. Variations in system response over the detector area are compensated in order to obtain accurate line intensities; this system response calculation includes a new analytic approximation for image-plate sensitivity as a function of photon energy and incident angle. This experimental platform has been used up to 2 TPa (20 Mbar) to determine the crystal structure, measure the density, and evaluate the strain-induced texturing of a variety of compressed samples spanning periods 2–7 on the periodic table.
Radiological Considerations Supporting the American Medical Isotope Producer Niowave
This report provides a summary of work performed by Savannah River National Laboratory (SRNL) during FY22 in support of Niowave, an American Medical Isotope Production (AMIP) facility. SRNL served in a technical support role, funded by NA-231, supporting Niowave in the beginning of non radiological functional testing of their airport facility in FY22. Through this agreement, SRNL provides Niowave access to subject matter experts (SMEs) for questions that may arise during the drafting of engineering plans, facility policies, and/or response procedures. This report summarizes discussions between SRNL and Niowave about guidance concerning issues with the floor of the hot cells, dispersible removable contamination (beta emitting fission product), hot cell operation specifically utilization of cameras or mirrors, and the process for removing contaminated waste from the hot cell. Lessons learned and other various resources provided to Niowave by SRNL during FY22 are referenced in this report. This work was funded through NNSA’s Office of Material Management and Minimization, Conversion Office (NA-231).
Exploring the Origins of Anti-Ambipolarity in BBL Polymer: Links to Redox Chemistry, Electronic Structure, and Structural Dynamics
We examine the intrinsic physical-chemical properties of the conjugated ladder-type polymer poly(benzimidazobenzophenanthroline) (BBL) in response to electron transfer. We aim at explaining the origin of the anti-ambipolar behavior behind the observed BBL nonlinear response associated with specific device architectures. To elucidate this point, we use theory and computation based on first principles, including density functional theory optimizations, ab initio molecular dynamics, time-dependent DFT, and Marcus-theory analysis. Our results reveal that this redox response is not simply monotonic but follows an alternating odd/even pattern in which gap narrowing and reopening occur sequentially before near-gapless behavior emerges at high charging. Converging theoretical evidence in this work demonstrates that bell shaped conductivity in BBL originates in its fundamental electronic structure and supramolecular organization.
Fracture mechanics validity limits
Fracture behavior is characteristics of a dramatic loss of strength compared to elastic deformation behavior. Fracture parameters have been developed and exhibit a range within which each is valid for predicting growth. Each is limited by the assumptions made in its development: all are defined within a specific context. For example, the stress intensity parameters, K, and the crack driving force, G, are derived using an assumption of linear elasticity. To use K or G, the zone of plasticity must be small as compared to the physical dimensions of the object being loaded. This insures an elastic response, and in this context, K and G will work well. Rice's J-integral has been used beyond the limits imposed on K and G. J requires an assumption of nonlinear elasticity, which is not characteristic of real material behavior, but is thought to be a reasonable approximation if unloading is kept to a minimum. As well, the constraint cannot change dramatically (typically, the crack extension is limited to ten-percent of the initial remaining ligament length). Rice, et al investigated the properties required of J-type parameters, J(sub x), and showed that the time rate, dJ(sub x)/dt, must not be a function of the crack extension rate, da/dt. Ernst devised the modified-J parameter, J(sub M), that meets this criterion. J(sub M) correlates fracture data to much higher crack growth than does J. Ultimately, a limit of the validity of J(sub M) is anticipated, and this has been estimated to be at a crack extension of about 40-percent of the initial remaining ligament length. None of the various parameters can be expected to describe fracture in an environment of gross plasticity, in which case the process is better described by deformation parameters, e.g., stress and strain. In the current study, various schemes to identify the onset of the plasticity-dominated behavior, i.e., the end of fracture mechanics validity, are presented. Each validity limit parameter is developed in detail, and then data is presented and the various schemes for establishing a limit of the validity are compared. The selected limiting parameter is applied to a set of fracture data showing the improvement of correlation gained.
Possible Realization of Hyperbolic Plasmons in Few-Layered Rhenium Disulfide
Hyperbolic plasmons are a highly desired property in optoelectronics and biomolecular sensing. The necessary condition to realize hyperbolic plasmons is a significant anisotropy of the principal components of the dielectric function, such that at a certain frequency range, one component is negative and the other is positive, i.e., one component is metallic, and the other one is dielectric. Here, we study the effect of anisotropy in ReS 2 , and our theory shows that ReS 2 can host hyperbolic plasmons in the ultraviolet frequency range. The operating frequency range of the hyperbolic plasmons can be tuned with the number of ReS 2 layers. However, we note that the significantly large imaginary part of the macroscopic dielectric response in all layered variants of ReS 2 can result in substantial losses for the hyperbolic plasmons, as in the case with other known hyperbolic materials, with the exception of MoOCl 2 . We also note that ReS 2 hosts ultraviolet hyperbolic plasmons while ZrSiSe, WTe 2 , and CuS nanocrystals host infrared plasmons, providing a novel platform for optoelectronics in the ultraviolet range.