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Component Applications using Metal Additive Manufacturing Techniques and Materials for Rocket Propulsion

The NASA Marshall Space Flight Center (MSFC) has been involved with various forms of metallic additive manufacturing for use in liquid rocket engine component design, development, and testing since 2010. These AM techniques have been demonstrated to significantly reduce hardware cost, shorten fabrication schedules, increase reliability by reducing the number of joints, and improve hardware performance by allowing fabrication of designs not feasible by conventional means. The focus at the NASA MSFC for these metal additive manufacturing techniques include laser powder-bed fusion (L-PBF), blown powder directed energy deposition (DED) and arc-based deposition. A variety of components have been evaluated and tested including thrust chamber injectors, injector components such as faceplates, regeneratively-cooled combustion chambers, regeneratively-cooled nozzles, gas generator and preburner hardware, and augmented spark igniters. To support these component applications in harsh environments, NASA has advanced a variety of “standard” additive manufacturing alloys such as those in the superalloy-family and also evolved new alloys including GRCop-84, GRCop-42, NASA HR-1, and JBK-75. The purpose of this presentation is to discuss the various programs at the NASA MSFC using AM to develop, fabricate, and test combustion devices hardware and the evolution of the new additive alloys. Additional information will be provided on the development of multi-metallic additive manufacturing, post-processing of AM techniques including surface enhancements (polishing) techniques, material and process characterization, future development programs, and dissemination of data to industry partners.

Additive Manufacturing↗
NASA NTRS2005

Technology Challenges for Deep-Throttle Cryogenic Engines for Space Exploration

Historically, cryogenic rocket engines have not been used for in-space applications due to their additional complexity, the mission need for high reliability, and the challenges of propellant boil-off. While the mission and vehicle architectures are not yet defined for the lunar and Martian robotic and human exploration objectives, cryogenic rocket engines offer the potential for higher performance and greater architecture/mission flexibility. In-situ cryogenic propellant production could enable a more robust exploration program by significantly reducing the propellant mass delivered to low earth orbit, thus warranting the evaluation of cryogenic rocket engines versus the hypergolic bi-propellant engines used in the Apollo program. A multi-use engine. one which can provide the functionality that separate engines provided in the Apollo mission architecture, is desirable for lunar and Mars exploration missions because it increases overall architecture effectiveness through commonality and modularity. The engine requirement derivation process must address each unique mission application and each unique phase within each mission. The resulting requirements, such as thrust level, performance, packaging, bum duration, number of operations; required impulses for each trajectory phase; operation after extended space or surface exposure; availability for inspection and maintenance; throttle range for planetary descent, ascent, acceleration limits and many more must be addressed. Within engine system studies, the system and component technology, capability, and risks must be evaluated and a balance between the appropriate amount of technology-push and technology-pull must be addressed. This paper will summarize many of the key technology challenges associated with using high-performance cryogenic liquid propellant rocket engine systems and components in the exploration program architectures. The paper is divided into two areas. The first area describes how the mission requirements affect the engine system requirements and create system level technology challenges. An engine system architecture for multiple applications or a family of engines based upon a set of core technologies, design, and fabrication approaches may reduce overall programmatic cost and risk. The engine system discussion will also address the characterization of engine cycle figures of merit, configurations, and design approaches for some in-space vehicle alternatives under consideration. The second area evaluates the component-level technology challenges induced from the system requirements. Component technology issues are discussed addressing injector, thrust chamber, ignition system, turbopump assembly, and valve design for the challenging requirements of high reliability, robustness, fault tolerance, deep throttling, reasonable performance (with respect to weight and specific impulse).

Brown, Kendall K.↗
NASA NTRS2006

An Integrated Approach to Life Cycle Analysis

Life Cycle Analysis (LCA) is the evaluation of the impacts that design decisions have on a system and provides a framework for identifying and evaluating design benefits and burdens associated with the life cycles of space transportation systems from a "cradle-to-grave" approach. Sometimes called life cycle assessment, life cycle approach, or "cradle to grave analysis", it represents a rapidly emerging family of tools and techniques designed to be a decision support methodology and aid in the development of sustainable systems. The implementation of a Life Cycle Analysis can vary and may take many forms; from global system-level uncertainty-centered analysis to the assessment of individualized discriminatory metrics. This paper will focus on a proven LCA methodology developed by the Systems Analysis and Concepts Directorate (SACD) at NASA Langley Research Center to quantify and assess key LCA discriminatory metrics, in particular affordability, reliability, maintainability, and operability. This paper will address issues inherent in Life Cycle Analysis including direct impacts, such as system development cost and crew safety, as well as indirect impacts, which often take the form of coupled metrics (i.e., the cost of system unreliability). Since LCA deals with the analysis of space vehicle system conceptual designs, it is imperative to stress that the goal of LCA is not to arrive at the answer but, rather, to provide important inputs to a broader strategic planning process, allowing the managers to make risk-informed decisions, and increase the likelihood of meeting mission success criteria.

Chytka, T. M.↗
NASA NTRS2005

Evaluation of a Shuttle Derived Vehicle (SDV) for Cargo Transportation

In this new era of space exploration, a host of launch vehicles are being examined for possible use in transporting cargo and crew to low Earth orbit and beyond. Launch vehicles derived from the Space Shuttle Program (SSP), known as Shuttle Derived Vehicles (SDVs), are prime candidates for heavy-lift duty because of their potential to minimize non-recurring costs and because the Shuttle can leverage off proven high-performance flight systems with established ground and flight support. To determine the merits of SDVs, a detailed evaluation was performed. This evaluation included a trade study and risk assessment of options based on performance, safety reliability, cost, operations, and evolution. The purpose of this paper is to explain the approach, processes, and tools used to evaluate launch vehicles for heavy lift cargo transportation. The process included defining the trade space, characterizing the concepts, analyzing the systems, and scoring the options. The process also included a review by subject experts from NASA and industry to compare past and recent study data and assess the risks. A set of technical performance measures (TPMs) was generated based on the study requirements and constraints. Tools such as INTROS and POST were used to calculate performance, FIRST was used for prediction of reliability, and other software packages, both commercial and NASA-owned, were applied to study the trade space. By following a clear process and using the right tools a thorough assessment was performed. An SDV can be classified as either a side-mount vehicle (SMV) or an in-line vehicle OLV). An SMV is a Space Shuttle where the Orbiter is replaced by a cargo carrier. An ILV is comprised of a modified Shuttle External Tank (ET) with engines mounted to the bottom and cargo mounted atop. For both families of vehicles, Solid Rocket Boosters (SRBs) are attached to the ET. The first derivate of Shuttle is defined as the vehicle with minimum changes necessary to transform the Space Shuttle into an SDV. Deltas from the first derivate were also formulated to study more SDV options. Examples of deltas include replacing the SRBs with larger and/or more SRBs, adding an upper stage, increasing the size of the ET, changing the engines, and modifying the elements. Challenges for SDV range from tailoring infrastructure to meeting the exploration schedule. Although SDV is based on the Space Shuttle, it still includes development risk for designing and building a Cargo Carrier. There are also performance challenges in that Shuttle is not optimized for cargo-only missions, but it is a robust system built on reusability. Balancing the strengths and weaknesses of the Shuttle to meet Lunar and Mars mission objectives provides the framework for an informative trade study. SDV was carefully analyzed and the results of the study provide invaluable data for use in the new exploration initiative.

Roman, Jose M.↗
DOE OSTI2021

An empirical investigation of organic software product lines

Abstract Software product line engineering is a best practice for managing reuse in families of software systems that is increasingly being applied to novel and emerging domains. In this work we investigate the use of software product line engineering in one of these new domains, synthetic biology. In synthetic biology living organisms are programmed to perform new functions or improve existing functions. These programs are designed and constructed using small building blocks made out of DNA. We conjecture that there are families of products that consist of common and variable DNA parts, and we can leverage product line engineering to help synthetic biologists build, evolve, and reuse DNA parts. In this paper we perform an investigation of domain engineering that leverages an open-source repository of more than 45,000 reusable DNA parts. We show the feasibility of these new types of product line models by identifying features and related artifacts in up to 93.5% of products, and that there is indeed both commonality and variability. We then construct feature models for four commonly engineered functions leading to product lines ranging from 10 to 7.5 × 10 20 products. In a case study we demonstrate how we can use the feature models to help guide new experimentation in aspects of application engineering. Finally, in an empirical study we demonstrate the effectiveness and efficiency of automated reverse engineering on both complete and incomplete sets of products. In the process of these studies, we highlight key challenges and uncovered limitations of existing SPL techniques and tools which provide a roadmap for making SPL engineering applicable to new and emerging domains.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2026

Single-photon emission from two-dimensional perovskites channeled through low-energy edge states

Two-dimensional perovskites, an emerging family of van der Waals materials with an innate quantum-well structure, exhibit remarkable optical characteristics and compositional tunability. However, their potential as a source for quantum emitters remains unexplored. Here, we investigate low-energy edge states unique to two-dimensional perovskites using comprehensive photoluminescence imaging and spectroscopy, to further leverage them towards uncovering quantum emitters. In contrast to above-bandgap excitation, spatially localized single-photon emitters are realized through sub-bandgap energy excitation at the edges in exfoliated single crystals. Specifically, the sub-bandgap excitation facilitates efficient access to deeply confined states within the bandgap, as charge carriers can channel through low-energy edge states while inhibiting competing processes. Furthermore, we demonstrate single-photon emitters from artificially created edges via strain as well as from two-dimensional perovskites with different quantum-well thicknesses. Our findings provide promising opportunities in the development of two-dimensional quantum emitters, where two-dimensional perovskites may provide added functionalities with versatility in material design, fabrication, and scalability.

Materials for optics↗
DOE OSTI2021

Nitrene Photochemistry of Manganese N ‐Haloamides**

Abstract Manganese complexes supported by macrocyclic tetrapyrrole ligands represent an important platform for nitrene transfer catalysis and have been applied to both C−H amination and olefin aziridination catalysis. The reactivity of the transient high‐valent Mn nitrenoids that mediate these processes renders characterization of these species challenging. Here we report the synthesis and nitrene transfer photochemistry of a family of Mn III N ‐haloamide complexes. The S= 2 N ‐haloamide complexes are characterized by 1 H NMR, UV‐vis, IR, high‐frequency and ‐field EPR (HFEPR) spectroscopies, and single‐crystal X‐ray diffraction. Photolysis of these complexes results in the formal transfer of a nitrene equivalent to both C−H bonds, such as the α‐C−H bonds of tetrahydrofuran, and olefinic substrates, such as styrene, to afford aminated and aziridinated products, respectively. Low‐temperature spectroscopy and analysis of kinetic isotope effects for C−H amination indicate halogen‐dependent photoreactivity: Photolysis of N ‐chloroamides proceeds via initial cleavage of the Mn−N bond to generate Mn II and amidyl radical intermediates; in contrast, photolysis of N ‐iodoamides proceeds via N−I cleavage to generate a Mn IV nitrenoid (i.e., {MnNR} 7 species). These results establish N ‐haloamide ligands as viable precursors in the photosynthesis of metal nitrenes and highlight the power of ligand design to provide access to reactive intermediates in group‐transfer catalysis.

Van Trieste, III, Gerard P.↗
DOE OSTI2023

Isotherm modeling and techno-economic analysis of a TSA moving bed process using a tetraamine-appended MOF for NGCC applications

Tetraamine-appended metal-organic frameworks (MOF) are a new family of amine-functionalized MOF materials that show potential for CO 2 capture from flue gas conditions relevant to natural gas combined cycle (NGCC) power plants. This work presents isotherm modeling of the tetraamine-appended MOF Mg 2 (dobpdc)(3-4-3)(dobpdc 4- =4,4'-dioxidobiphenyl-3,3'dicarboxylate;3-4-3=N,N'bis(3-aminopropyl)-1,4-diaminobutane), process modeling, scale up, and a techno-economic optimization of a moving bed Temperature Swing Adsorption (TSA) process for carbon capture using this sorbent. This MOF exhibits a unique two-step CO 2 adsorption profile in three different pressure ranges. Thus, arctangent-based logistic functions and, quadratic and Langmuir models were employed to represent such isotherm behavior. The results of the isotherm model show good fitting vs the experimental data with an RMSE of 0.41. Here, to model the carbon capture process, the isotherm model was embedded into a moving bed contactor model, and this was used to simulate a TSA CO 2 capture cycle and evaluate cost-optimal designs considering flue gas from a -650 MWe NGCC power plant. The capital cost model consists of CAPEX correlations for reactors, compressors, ducting, etc., while the operating costs include steam, water, chemicals, and electricity (following NETL's quality guidelines for energy systems studies). A techno-economic optimization of the capture system was performed by using NETL's Framework for the Optimization and Quantification of Uncertainty and Surrogates tool (FOQUS). Results suggest that a moving bed carbon capture system with tetraamine-appended MOF can be competitive compared to conventional MEA solvent-based capture processes for NGCC plants, when a heat recovery efficiency of at least 40% is achieved, and MOF materials can be produced at a cost below -$9/kg.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1993

New materials: Fountainhead for new technologies and new science

The role of materials as the benchmark technologies which give epochs of human history their names continues into the present. The discovery of new materials has nearly always been the source of new materials science, and frequently of new technologies. This paper analyzes the actual processes by which new materials are synthesized, i.e. whether driven by serendipitous observations, new knowledge is pulled by the market, or integrated into a technological thrust. This analysis focuses on modern ceramic materials discoveries, since World War 2 and uses 45 years experience in materials synthesis in the author's own laboratory as case studies. A dozen different families of materials or processes are involved: hydrothermal reactions; sol-gel processing; clays and zeolites; electroceramics; zero expansion ceramics; diamond films; and radioactive waste host phases. Nanocomposite concepts introduced by the author a decade ago offer an entire, large, new class of materials which will dominate synthesis for the next period. The future of materials research for the next 25 years cannot be extrapolated from the past 25 years. We are near the asymptote for materials utilization in most metals. Likewise we are approaching saturation in improvement of many useful properties. Justifying much further 'basic' R/D for incremental improvement in civilian-oriented industries will not be easy. In materials synthesis, the near-term future is sure to emphasize not new phases, but tailored micro- and nanocomposites for chemical, electrical, optical, and magnetic uses. Unexpected new discoveries such as the Lanxide process may offer rarer chances for step function advances. The new structure of knowledge management will rely less on local research than on integration of worldwide inputs. Better scientific and technological opportunities will lie in designing knowledge intensive materials to meet the new environmental and conservation goals, and the human needs of the very large numbers at the bottom of the socio-economic structures of the world.

Rustum, Roy↗
DOE OSTI2021

Center for Gas Separations (CGS)

The total energy consumption in the U.S. has been rising steadily for decades, and it currently amounts to ~98,000 TBtu/yr, with approximately 30% of this total attributable to the industrial sector. Reasonable estimates indicate that 45–55% of total industry energy consumption derives from chemical separations, and for example, over 120 TBtu/yr alone is used in carrying out olefin/paraffin separations via energy-intensive cryogenic distillation. Therefore, the pursuit of new, even radically different approaches to some of the most energy-intensive industrial separations processes is an imperative scientific pursuit for reducing energy consumption toward a more sustainable future. Adsorbent and membrane-based separations can require a fraction of the energy needed for distillation methods, and as such are considered promising solutions for balancing increasing energy demand in the U.S. with the need for a massive reduction in energy consumption. Although considerable research effort has been devoted to the design of materials capable of carrying out various gas separations, usually operating through size-selective, chemisorptive, or physisorptive mechanisms, it remains a great challenge to design materials that function adequately for real-world applications. Indeed, the chemical and physical differences between molecules in gas mixtures of interest are often small, and therefore it is necessary, through the use of nanoscience and synthetic chemistry, to engineer unprecedented molecular-level control in adsorbate–adsorbent interactions. The overarching mission of the Center for Gas Separations (CGS) was to discover fundamental innovations that have the potential to dramatically reduce the energy associated with critical gas separations. In particular, the CGS developed novel synthetic routes, guided by molecular chemistry principles, as well as advanced characterization and computational methods, that have enabled the discovery of new materials and membranes tailor-made to exhibit exceptional performance for a range of gas separations processes, as required in the clean use of fossil fuels and in reducing CO 2 emissions from industry. A challenge of this magnitude required the collaboration and synergy of a large team of researchers with expertise in materials synthesis, characterization, and computations. During the 11-year project period, the CGS created a range of new materials within the family of highly-tunable, porous solids known as metal–organic frameworks (MOFs). These new frameworks demonstrate novel mechanisms for key industrial gas separations, including revolutionary new cooperative adsorption processes that enable low-energy CO 2 and CO capture, and are capable of efficiently separating olefins from paraffins, O 2 from air, and the shape-selective separation of alkane isomers. In addition, the CGS developed new strategies for incorporating these materials into composite membranes toward highly efficient and selective membrane-based separations. As a testament to the success of the CGS, two start-up companies, Mosaic Materials,4 Inc. and Flux Technology, Inc., grew out of these research efforts, and these companies are seeking to commercialize MOF and composite membranes materials for key separations in industry, including large-scale CO 2 capture and hydrocarbon separations, respectively. Another company, framergy, Inc., licensed IP resulting from CGS research toward the commercialization of adsorbents for various energy-relevant applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Evaluation of GlassNet for physics-informed machine learning of glass stability and glass-forming ability

Glassy materials form the basis of many modern applications, including nuclear waste immobilization, touch-screen displays, and optical fibers, and also hold great potential for future medical and environmental applications. However, their structural complexity and large composition space make design and optimization challenging for certain applications. Of particular importance for glass processing and design is an estimate of a given composition's glass-forming ability (GFA). However, there remain many open questions regarding the underlying physical mechanisms of glass formation, especially in oxide glasses. It is apparent that a proxy for GFA would be highly useful in glass processing and design, but identifying such a surrogate property has proven itself to be difficult. While glass stability (GS) parameters have historically been used as a GFA surrogate, recent research has demonstrated that most of these parameters are not accurate predictors of the GFA of oxide glasses. Here, in this work, we explore the application of an open-source pre-trained neural network model, GlassNet, that can predict the characteristic temperatures necessary to compute GS with reasonable performance and assess the feasibility of using these physics-informed machine learning (PIML)-predicted GS parameters to estimate GFA. In doing so, we track the uncertainties at each step of the computation—from the original ML prediction errors to the compounding of errors during GS estimation, and finally to the final estimation of GFA. While GlassNet exhibits reasonable accuracy on all individual properties, we observe a large compounding of error in the combination of these individual predictions for the PIML prediction of GS, finding that random forest models offer similar accuracy to GlassNet. We also break down the performance of GlassNet on different glass families and find that the error in GS prediction is correlated with the error in crystallization peak temperature prediction. Lastly, we utilize this finding to assess the relationship between top-performing GS parameters and GFA for two ternary glass systems: sodium borosilicate and sodium iron phosphate glasses. We conclude that to obtain true ML predictive capability of GFA, significantly more data needs to be collected.

36 MATERIALS SCIENCE↗
NASA NTRS1990

Theoretical studies of solar pumped lasers

One concept for collecting solar energy is to use large solar collectors and then use lasers as energy converters whose output beams act as transmission lines to deliver the energy to a destination. The efficiency of the process would be improved if the conversion could be done directly using solar pumped lasers, and the possibility of making such lasers is studied. There are many applications for such lasers, and these are examined. By including the applications first, the requirements for the lasers will be more evident. They are especially applicable to the Space program, and include cases where no other methods of delivering power seem possible. Using the lasers for conveying information and surveillance is also discussed. Many difficulties confront the designer of an efficient system for power conversion. These involve the nature of the solar spectrum, the method of absorbing the energy, the transfer of power into laser beams, and finally, the far field patterns of the beams. The requirements of the lasers are discussed. Specific laser configurations are discussed. The thrust is into gas laser systems, because for space applications, the laser could be large, and also the medium would be uniform and not subject to thermal stresses. Dye and solid lasers are treated briefly. For gas lasers, a chart of the various possibilities is shown, and the various families of gas lasers divided according to the mechanisms of absorbing solar radiation and of lasing. Several specific models are analyzed and evaluated. Overall conclusions for the program are summarized, and the performances of the lasers related to the requirements of various applications.

Harries, Wynford L.↗
DOE OSTI2025

Assessing electrification readiness in U.S. single-family homes based on a nationwide survey of electrical panel capacities

Electrification of residential buildings is a key strategy for increasing the use of renewable energy sources. Central to this transition is understanding the capacity of existing electrical infrastructure—specifically electrical panels—to safely and effectively manage increased electricity demands from electrification technologies. However, comprehensive nationwide data on electrical panel capacities in U.S. single-family homes is currently lacking. To address this gap, we conducted a nationwide survey of single-family homes, collecting detailed data on electrical panel capacities, breaker slot availability, major electric and gas appliances, electrical panel models, and home characteristics such as construction year and floor area. Photographic documentation was used to verify electrical panel data and appliance information. Results show that approximately 60% of surveyed homes have electrical panels rated at ≥200 amperes (A), indicating that a significant portion of the existing housing stock can accommodate additional electric loads. However, 31% of homes possess panels rated at ≤100 A, potentially restricting their ability to adopt new electric appliances without significant upgrades. Panel capacities positively correlate with both home size and construction year, with newer and larger homes generally better suited for electrification. Homes with higher-capacity panels tend to have fewer gas appliances, reflecting a gradual shift toward electric technologies. Conversely, homes with lower-capacity panels frequently rely on multiple gas appliances, highlighting substantial electrification challenges. Additionally, approximately 3% of surveyed homes had potentially hazardous electrical panel models, emphasizing important safety considerations in the residential electrification process. Our findings underscore the need for targeted policies, financial incentives, and infrastructure investments designed specifically to address infrastructural and safety barriers, particularly in older and smaller homes, to support equitable and efficient electrification across the U.S. residential sector.

Gul, Sadia↗
DOE OSTI2020

Tunable electrochromic behavior of titanium-based MXenes

Two-dimensional transition metal carbides, nitrides and carbonitrides, popular by the name MXenes, are a promising class of materials as they exhibit intriguing optical, optoelectronic and electrochemical properties. Taking advantage of their metallic conductivity and hydrophilicity, titanium carbide MXenes (Ti 3 C 2 T x and others) are used to fabricate solution processable transparent conducting electrodes (TCEs) for the design of three-electrode electrochromic cells. However, the tunable electrochromic behavior of various titanium-based MXene compositions across the entire visible spectrum has not yet been demonstrated. Here, we investigate the intrinsic electrochromic properties of titanium-based MXenes, Ti 3 C 2 T x , Ti 3 CNT x , Ti 2 CT x , and Ti 1.6 Nb 0.4 CT x , where individual MXenes serve as a transparent conducting, electrochromic, and plasmonic material layer. Plasmonic extinction bands for Ti 3 C 2 T x , Ti 2 CT x and Ti 1.6 Nb 0.4 CT x are centered at 800, 550 and 480 nm, which are electrochemically tunable to 630, 470 and 410 nm, respectively, whereas Ti 3 CNT x shows a reversible change in transmittance in the wide visible range. Additionally, the switching rates of MXene electrodes with no additional transparent conductor electrodes are estimated and correlated with the respective electrical figure of merit values. This work demonstrates that MXene-based electrochromic cells are tunable in the entire visible spectrum and suggests the potential of the MXene family of materials in optoelectronic, plasmonic, and photonic applications, such as tunable visible optical filters and modulators, to name a few.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Unusual Role of Point Defects in Perovskite Nickelate Electrocatalysts

Low-cost transition-metal oxide is regarded as a promising electrocatalyst family for an oxygen evolution reaction (OER). The classic design principle for an oxide electrocatalyst believes that point defect engineering, such as oxygen vacancies (VO .. ) or heteroatom doping, offers the opportunities to manipulate the electronic structure of material toward optimal OER activity. Oppositely, in this work, we discover a counterintuitive phenomenon that both VO .. and an aliovalent dopant (i.e., proton (H + )) in perovskite nickelate (i.e., NdNiO 3 (NNO)) have a considerably detrimental effect on intrinsic OER performance. Detailed characterizations unveil that the introduction of these point defects leads to a decrease in the oxidative state of Ni and weakens Ni-O orbital hybridization, which triggers the local electron-electron correlation and a more insulating state. Evidenced by first-principles calculation using the density functional theory (DFT) method, the OER on nickelate electrocatalysts follows the lattice oxygen mechanism (LOM). The incorporation of point defect increases the energy barrier of transformation from OO*(V O ) to OH*(V O ) intermediates, which is regarded as the rate-determining step (RDS). Furthermore, this work offers a new and significant perspective of the role that lattice defects play in the OER process.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Role of Fluorine in Chemomechanics of Cation-Disordered Rocksalt Cathodes

The role of nanoscale chemomechanical behavior in the macroscopic performance of functional materials is well recognized. For lithium-ion battery cathodes, tremendous effort has been devoted to the development of new chemistry and structure, yet fundamental understanding of the correlation between redox processes and mechanical properties of the novel materials lags behind. In the present study, we prepare large discrete single grains of Li-excess cation-disordered rocksalts (DRX) and investigate their chemomechanical behavior at the particle level, using nanoresolution X-ray and electron-based spectro-imaging and chemical mapping techniques. While irregular cracking upon lithium extraction leads to the eventual breakdown of the baseline DRX oxide (Li 1.2 Ti 0.4 Mn 0.4 O 2 ) particles at a high delithiation state, the fluorinated-DRX (Li 1.3 Ti 0.3 Mn 0.4 O 1.7 F 0.3 ) clearly displays aligned cracking along the <001> direction. The resulting periodicity in the cracking pattern enables the particles to retain their integrity and, consequently, improved electrochemical stability. Density functional theory (DFT) calculations showed that fluorination leads to increased concentration of Li+ on the (001) planes and preferential Li movements along the <001>-family directions, revealing the underlying mechanism for directional cracking. Overall, our study demonstrates the unique role of fluorine in modulating nanoscale chemomechanics, which in turn influences the evolution of charge and strain heterogeneity at the particle level. These insights provide important design guidelines in further improving DRX cathode materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2011

Methodology and Results of the Near-Earth Object (NEO) Human Space Flight (HSF) Accessible Targets Study (NHATS)

Near-Earth Asteroids (NEAs) have been identified by the current administration as potential destinations for human explorers during the mid-2020s. While the close proximity of these objects' orbits to Earth's orbit creates a risk of highly damaging or catastrophic impacts, it also makes some of these objects particularly accessible to spacecraft departing Earth, and this presents unique opportunities for solar system science and humanity's first ventures beyond cislunar space. Planning such ambitious missions first requires the selection of potentially accessible targets from the growing population of nearly 7,800 NEAs. To accomplish this, NASA is conducting the Near-Earth Object (NEO) Human Space Flight (HSF) Accessible Targets Study (NHATS). Phase I of the NHATS was executed during September of 2010, and Phase II was completed by early March of 2011. The study is ongoing because previously undetected NEAs are being discovered constantly, which has motivated an effort to automate the analysis algorithms in order to provide continuous monitoring of NEA accessibility. The NHATS analysis process consists of a trajectory filter and a minimum maximum estimated size criterion. The trajectory filter employs the method of embedded trajectory grids to compute all possible ballistic round-trip mission trajectories to every NEA in the Jet Propulsion Laboratory (JPL) Small-Body Database (SBDB) and stores all solutions that satisfy the trajectory filter criteria. An NEA must offer at least one qualifying trajectory solution to pass the trajectory filter. The Phase II NHATS filter criteria were purposely chosen to be highly inclusive, requiring Earth departure date between January 1st, 2015 and December 31st, 2040, total round-trip flight time <= 450 days, stay time at the NEA >= 8 days, Earth departure C(sub 3) energy <= 60 km(exp 2)/s(exp 2), total mission delta-v <= 12 km/s (including an Earth departure maneuver from a 400 km altitude circular parking orbit), and a maximum atmospheric re-entry speed of 12 km/s. After determining which NEAs offer at least one trajectory solution meeting the criteria, the estimated size constraint is then imposed whereby those NEAs may only be considered NHATS- qualifying NEAs if their maximum estimated size is >= 30 m. This corresponds to an absolute magnitude H <= 26.5 with an assumed albedo p = 0:05. The following is a brief high-level summary of the Phase II study results. Of the 7,665 NEAs in the SBDB as of February 3rd, 2011, 765 NEAs passed the trajectory filter and yielded a total of 79,157,604 trajectory solutions. The trajectory solutions for each NEA are post-processed into Pork Chop Contour (PCC) plots which show total mission delta-v as a function of Earth departure date and total mission duration. Although the PCC plots necessarily compress a very multi-dimensional design space into a two-dimensional plot, they permit rapid assessment of the breadth and quality of an NEA's available Earth departure season and clearly indicate the regions of the trajectory design space which warrant further analysis and optimization. The PCC plot for the NEA with the greatest number of NHATS-qualifying trajectory solutions, 2000 SG-344, is shown. Of the 765 NEAs which passed the Phase II trajectory filter, a total of 590 NEAs also satisfied the further constraint of maximum estimated size >= 30 m. The distributions of osculating heliocentric orbital semi-major axis (a), eccentricity (e), and inclination (i), for those 590 NEAs are shown. Note that the semi-latus rectum used is equal to alpha (1-e(exp 2)). To further our understanding of round-trip trajectory accessibility dynamics, it is instructive to examine the distribution of the NHATS-Qualifying NEAs according to orbit classification. NEAs are grouped into four orbit families: Atiras (aphelion < 0.983 AU), Atens (aphelion > 0.983 AU, alpha < 1.0 AU), Apollos (perihelion < 1.017 AU, alpha > 1.0 AU), and Amors (1.017 < perihelion < 1.3 AU). Of the 765 NEAhich satisfied the NHATS trajectory criteria, none are Atiras, 193 are Atens (31% of known Atens), 456 are Apollos (11% of known Apollos), and 116 are Amors (4% of known Amors). While Apollos comprise 60% of the NEAs which pass the NHATS trajectory filter and Atens comprise only 25%, the percentages according to orbit family are perhaps more relevant. Note that only 11% of known Apollos passed the trajectory filter while 31% of known Atens passed. These simple statistics alone strongly suggest that Aten orbits possess features which tend to enhance their round-trip trajectory accessibility as compared to Apollos or Amors. This is significant because Atens' orbits cause them to spend considerable time in Earth's daytime sky, making them difficult to discover and track using ground-based observing assets. In this paper we will detail the NHATS analysis algorithms, present and analyze all NHATS results to date, and discuss aspects of HSF mission architecture design for future NEA missions.

Barbee, Brent↗