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At least 1,045 records · Page 58

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NASA NTRS1995

Human Lunar Mission Capabilities Using SSTO, ISRU and LOX-Augmented NTR Technologies: A Preliminary Assessment

The feasibility of conducting human missions to the Moon is examined assuming the use of three 'high leverage' technologies: (1) a single-stage-to-orbit (SSTO) launch vehicle, (2) 'in-situ' resource utilization (ISRU)--specifically 'lunar-derived' liquid oxygen (LUNOX), and (3) LOX-augmented nuclear thermal rocket (LANTR) propulsion. Lunar transportation system elements consisting of a LANTR-powered lunar transfer vehicle (LTV) and a chemical propulsion lunar landing/Earth return vehicle (LERV) are configured to fit within the 'compact' dimensions of the SSTO cargo bay (diameter: 4.6 m/length: 9.0 m) while satisfying an initial mass in low Earth orbit (IMLEO) limit of approximately 60 t (3 SSTO launches). Using approximately 8 t of LUNOX to 'reoxidize' the LERV for a 'direct return' flight to Earth reduces its size and mass allowing delivery to LEO on a single 20 t SSTO launch. Similarly, the LANTR engine's ability to operate at any oxygen/ hydrogen mixture ratio from 0 to 7 with high specific impulse (approximately 940 to 515 s) is exploited to reduce hydrogen tank volume, thereby improving packaging of the LANTR LTV's 'propulsion' and 'propellant modules'. Expendable and reusable, piloted and cargo missions and vehicle designs are presented along with estimates of LUNOX production required to support the different mission modes. Concluding remarks address the issue of lunar transportation system costs from the launch vehicle perspective.

Borowski, Stanley K.↗

NASA NTRS1999

1300 K Creep Behavior of [001] Oriented Ni-49Al-1Hf (at.%) Single Crystals

A study of the 1300 K compressive and tensile creep properties of [001]-oriented NiAl-1Hf (D209) single crystals has been undertaken. Neither post homogenization cooling treatment, minor chemical variations within an ingot or from ingot-to-ingot, nor testing procedure had a significant effect on mechanical behavior; however a heat treatment which dissolved the initial G-phase precipitates and promoted formation of Heusler particles led to a strength reduction. Little primary creep was found utilizing direct measurement of strain, and a misorientation of 18 deg from the [001] did not reduce the creep strength. The effects of heat treatments on properties and a comparison of the flow stress-strain rate data to those predicted by the Jaswon-Cottrell solid solution hardening model indicate that the 1300 K strength in NiAl-1Hf single crystals is mainly due to precipitation hardening mechanisms.

Whittenberger, J. Daniel↗

NASA NTRS2001

Turbine Chemistry Modeling

Many of the engine exhaust species resulting in significant environmental impact exist in trace amounts. Recent research, e.g., conducted at MIT-AM, has pointed to the intra-engine environment as a possible site for important trace chemistry activity. In addition, the key processes affecting the trace species activity occurring downstream in the air passages of the turbine and exhaust nozzle are not well understood. Most recently, an effort has been initiated at NASA Glenn Research Center under the UEET Program to evaluate and further develop CFD-based technology for modeling and simulation of intra-engine trace chemical changes relevant to atmospheric effects of pollutant emissions from aircraft engines. This presentation will describe the current effort conducted at Glenn; some preliminary results relevant to the trace species chemistry in a turbine passage will also be presented to indicate the progress to date.

Liu, Nan-Suey↗

NASA NTRS2012

Complex Formation History of Highly Evolved Basaltic Shergottite, Zagami

Zagami, a basaltic shergottite, contains several kinds of lithologies such as Normal Zagami consisting of Fine-grained (FG) and Coarse-grained (CG), Dark Mottled lithology (DML), and Olivine-rich late-stage melt pocket (DN). Treiman and Sutton concluded that Zagami (Normal Zagami) is a fractional crystallization product from a single magma. It has been suggested that there were two igneous stages (deep magma chamber and shallow magma chamber or surface lava flow) on the basis of chemical zoning features of pyroxenes which have homogeneous Mg-rich cores and FeO, CaO zoning at the rims. Nyquist et al. reported that FG has a different initial Sr isotopic ratio than CG and DML, and suggested the possibility of magma mixing on Mars. Here we report new results of petrology and mineralogy for DML and the Olivine-rich lithology (we do not use DN here), the most evolved lithology in this rock, to understand the relationship among lithologies and reveal Zagami s formation history

Niihara, T.↗

NASA NTRSDate not supplied

Bioreactor Development for CO2-Based In Situ Resource Utilization Manufacturing

Sustainable long-duration manned missions on both the Moon and Mars will require in situ resource utilization (ISRU). Carbon dioxide (CO2) has great potential as a harvestable resource, making up 95% of the atmosphere on Mars and being produced as respiratory waste in spacecraft and future planetary habitats. Through ISRU, biomanufacturing has the capability to produce a near limitless array of products from local space resources, which include pharmaceuticals, bioplastics, chemical feedstocks, and industrial enzymes. Here, a CO2-based ISRU recombinant protein bioreactor and associated biomanufacturing organisms were designed to produce a highly stable carbonic anhydrase (CA). Initial work characterized candidate organisms for growth on acetate and formic acid, carbon substrates that can be synthesized via electrochemical conversion of CO2. To improve growth on the CO2 producing substrate formic acid and for direct integration of ISRU CO2, a synthetic Calvin-Benson-Bassam cycle was designed for use in Cyberlindnera jadinii and Escherichia coli. Genetic modifications in E. coli will be facilitated by a tailored CRISPR/Cas9 and λ red recombineering two-vector system. For expression of CA, a blue light regulated T7 promoter was employed for dynamic and small molecule free induction. Efficient bioproduction through a fed-batch exponential feeding strategy was determined via mass balance calculations from ISRU substrates to biomass and CA yield. Flux balance analysis was used to model ISRU substrate metabolism and metabolic pathway engineering in candidate organisms under cultivation strategy conditions for both metabolism reconstruction and pathway design optimization. Finally, a small-scale, disposable bag bioreactor concept for use in the NASA Bioculture System infrastructure was designed to enable CO2-based CA production in reduced-gravity environments.

Biomanufacturing, Pathway Engineering, Flux Balanc↗

NASA NTRSDate not supplied

Thermal Analysis of an In-Space Heat Shield Exposed to a Rocket Plume During Stage Separation

Thermal analyses were conducted to evaluate the thermal response of various individual materials and multi-layer configurations for an in-space heat shield exposed to a rocket plume during stage separation. Frequently used, readily available thermal protection materials consisting of cork, carbon cloth phenolic (CCP), and silica cloth phenolic (SCP) were selected for an initial screening analysis. SCP was chosen as the primary material for further evaluation using an updated thermal environment calculated using computational fluid dynamics (CFD) results. A multi-layer configuration consisting of SCP providing erosion resistance and a Nomex honeycomb providing thermal protection was then evaluated as a solution for more mass-efficient performance. Pyrolysis depth, bondline temperature, back-side temperature, and a thermal factor of safety were used to define the necessary material thickness profile. Adhesives were included in the analyses with considerations for maximum temperature and application method. One dimensional thermal analyses at several stations along the heat shield surface were performed for the initial screening and follow-on analyses. The methodology used standard processes and computer programs applicable to solid rocket motor internal insulation and nozzle thermal analysis such as Chemical Equilibrium and Applications (CEA), Aerotherm Chemical Equilibrium (ACE), Momentum/Energy Integral Technique (MEIT), and Insulation Thermal Response and Ablation Code (ITRAC). The baseline SCP/Nomex honeycomb multi-layer configuration thermal performance predictions satisfied the objectives with an acceptable mass estimate for the design maturity. The EA9673 film adhesive and SCP resin were the best performing bonding agents considered for the SCP/Nomex honeycomb and Nomex honeycomb/structural substrate interfaces. The baseline mass estimate was lowest when the resin was the bonding agent due to the higher maximum service temperature. These thermal analyses evaluated typical internal and external nozzle materials using a calculated thermal environment and heat loads that were lower than a typical rocket motor internal environment but greater than standard external aeroheating.

Andrew T Hiatt↗

NASA NTRS2022

Multi-Scale Modelling of the Bound Metal Deposition Manufacturing of Ti6Al4V

Nonlinear shrinkage of the metal part during manufacturing by bound metal deposition, both on the ground and under microgravity, is considered. A multi-scale physics-based approach is developed to address the problem. It spans timescales from atomistic dynamics on the order of nanoseconds to full-part shrinkage on the order of hours. This approach enables estimation of the key parameters of the problem, including the widths of grain boundaries, the coefficient of surface diffusion, the initial redistribution of particles during the debinding stage, the evolution of the microstructure from round particles to densely-packed grains, the corresponding changes in the total and chemical free energies, and the sintering stress. The method has been used to predict shrinkage at the levels of two particles, of the filament cross-section, of the sub-model, and of the whole green, brown, and metal parts.

Nonlinear shrinkage↗

DOE OSTI2024

Summary Report on Ion Irradiation Study of Ceramic Coating on Suppressing FCCI

Advanced cladding is critical for advanced nuclear reactors with an enhanced performance in radiation tolerance and neutron transparency. Using advanced cladding will ensure the adequate thermal conductivity and mechanical stability of the cladding base material, corrosion resistance, high-temperature coolant compatibility of the cladding surface, and chemical stability in the cladding inner wall against fuel cladding chemical interaction (FCCI). An innovative cladding with a three-layer structure (i.e., a modified surface, a clad base material, and a modified inner wall) promises to meet all these requirements. Initial research and development (R&D) regarding this innovative cladding seek to demonstrate the effectiveness of a thin ceramic coating in suppressing FCCI under ion irradiation to high dose. This United States (U.S.) Department of Energy (DOE)–Office of Nuclear Energy (NE) project report summarizes the results of recent ion irradiation studies of diffusion-couple samples with details of an ion irradiation experiment, the characterization of the interface microstructure of cerium (Ce)/titanium nitride (TiN)/oxide-dispersion strengthened (ODS), Ce/TiN/iron (Fe), Ce/ODS, and Ce/Fe samples irradiated with 80 million electron-volts (MeV) of xenon (Xe) ions to 100 displacements per atom (dpa) at 500?C using the Argonne Tandem Linac Accelerator System (ATLAS) facility at Argonne National Laboratory (ANL). The results of the ODS-substrate sample are encouraging and demonstrate the effectiveness of a thin ceramic coating on FCCI mitigation under irradiation. The results from an Fe-substrate sample revealed a complex microstructure, and the root cause is discussed.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Synergistically Chemical and Thermal Coupling between Graphene Oxide and Graphene Fluoride for Enhancing Aluminum Combustion

Metal combustion reaction is highly exothermic and is used in energetic applications, such as propulsion, pyrotechnics, powering micro- and nano-devices, and nanomaterials synthesis. Aluminum (Al) is attracting great interest in those applications because of its high energy density, earth abundance, and low toxicity. Nevertheless, Al combustion is hard to initiate and progresses slowly and incompletely. On the other hand, ultrathin carbon nanomaterials, such as graphene, graphene oxide (GO), and graphene fluoride (GF), can also undergo exothermic reactions. Herein, we demonstrate that the mixture of GO and GF significantly improves the performance of Al combustion as interactions between GO and GF provide heat and radicals to accelerate Al oxidation. Overall, our experiments and reactive molecular dynamics simulation reveal that GO and GF have strong chemical and thermal couplings through radical reactions and heat released from their oxidation reactions. GO facilitates the dissociation of GF, and GF accelerates the disproportionation and oxidation of GO. When the mixture of GO and GF is added to micron-sized Al particles, their synergistic couplings generate reactive oxidative species, such as CF x and CF x O y , and heat, which greatly accelerates Al combustion. This work demonstrates a new area of using synergistic couplings between ultrathin carbon nanomaterials to accelerate metal combustion and potentially oxidation reactions of other materials.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Physiochemical Machine Learning Models Predict Operational Lifetimes of CH3NH3PbI3 Perovskite Solar Cells

Halide perovskites are promising photovoltaic (PV) materials with the potential to lower the cost of electricity and greatly expand the penetration of PV if they can demonstrate long-term stability under illumination in the presence of moisture and oxygen. The solar cell service lifetime as quantified by the T80 (the time required for the power conversion efficiency to drop to 80% of its starting value) is a useful metric to assess stability. The T80 for utility, commercial, or residential PV systems needs to be several decades in order to yield low-cost electricity, and thus it is not practical to directly measure the T80. It would be useful if T80 could be predicted from the initial dynamics of a solar cell’s performance, but until now no models have been developed to forecast T80. In this work, we report the development of machine learning models to predict T80 of ITO/NiOx/CH3NH3PbI3/C60/BCP/Ag solar cells operating at maximum power point under 1-sun equivalent photon flux in air at varying temperatures and relative humidities. Efficiency losses are driven by short-circuit current and fill factor, indicating that chemical decomposition of the perovskite is a major contributor to degradation. Spatial patterns evident from in situ dark field optical microscopy suggest that the electric field gradient at device edges plays a significant role in perovskite decomposition, along with photochemical reactions with O2 and H2O. Models are trained using a menu of features from three distinct categories: (i) features based on measurements of the initial rates of change of device parameters, (ii) features based on the ambient conditions during operation (temperature, & partial pressure of H2O), and (iii) features based on underlying physics and chemistry. We show that a theory-based physiochemical feature derived from a model of the chemical reaction kinetics of the rate of degradation of the CH3NH3PbI3 is particularly valuable for prediction. This physiochemical feature was selected as the first or second most dominant feature in the best performing models. With a dataset consisting of 45 accelerated degradation experiments with T80 that range over a factor of 30, the model predicts T80 with an accuracy of about 40% (|predicted T80 - observed T80| / observed T80) on samples not used in training. This hybrid ML approach should be effective when applied to other compositions, device architectures, and advanced packaging schemes.

14 SOLAR ENERGY↗

DOE OSTI2022

Physiochemical Machine Learning Models Predict Operational Lifetimes of CH3NH3PbI3 Perovskite Solar Cells

14 SOLAR ENERGY↗

DOE OSTI2022

Shear strain gradient in Cu/Nb nanolaminates: Strain accommodation and chemical mixing

Disentangling the intragranular and interfacial plasticity contribution to the overall strain accommodation is crucial to understanding the microstructural evolution and mass transport upon deformation in materials with the nanoscale feature size. In this study, we devise a new approach to tackle the issue by introducing shear strain gradients into Cu/Nb nanolaminates of different layer thicknesses with the shear perpendicular to the laminate interfaces. The measurement of the strain gradient and the resultant lattice disorientation enables a quantitative understanding of the intragranular and interfacial plasticity contribution. We found that intragranular slip entirely governs the deformation in the 300 nm-layer laminate and, unexpectedly, contributes ~80% of the total plasticity in the 30 nm-layer laminate. The high intragranular plasticity in the thin laminate is attributed to the large width of confined slip planes and their remnant potential for storing dislocations. In addition, substantial forced chemical mixing is observed in the top region of the 30 nm-layer laminate where the effective layer thickness is reduced below 8 nm. The transition of deformation mechanism from confined layer slip to dislocation transmission is largely responsible for the initiation of substantial mixing. Our method and findings shed light on the deformation mechanism and deformation-induced mass transport behavior in nanostructured materials.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Imaging active site chemistry and protonation states: NMR crystallography of the tryptophan synthase α-aminoacrylate intermediate

NMR-assisted crystallography-the integrated application of solid-state NMR, X-ray crystallography, and first-principles computational chemistry-holds significant promise for mechanistic enzymology: by providing atomic-resolution characterization of stable intermediates in enzyme active sites, including hydrogen atom locations and tautomeric equilibria, NMR crystallography offers insight into both structure and chemical dynamics. Here, this integrated approach is used to characterize the tryptophan synthase α-aminoacrylate intermediate, a defining species for pyridoxal-5'-phosphate-dependent enzymes that catalyze β-elimination and replacement reactions. For this intermediate, NMR-assisted crystallography is able to identify the protonation states of the ionizable sites on the cofactor, substrate, and catalytic side chains as well as the location and orientation of crystallographic waters within the active site. Most notable is the water molecule immediately adjacent to the substrate β-carbon, which serves as a hydrogen bond donor to the ε-amino group of the acid-base catalytic residue βLys87. From this analysis, a detailed three-dimensional picture of structure and reactivity emerges, highlighting the fate of the L-serine hydroxyl leaving group and the reaction pathway back to the preceding transition state. Reaction of the α-aminoacrylate intermediate with benzimidazole, an isostere of the natural substrate indole, shows benzimidazole bound in the active site and poised for, but unable to initiate, the subsequent bond formation step. When modeled into the benzimidazole position, indole is positioned with C3 in contact with the α-aminoacrylate C $\bar{β}$ and aligned for nucleophilic attack. Here, the chemically detailed, three-dimensional structure from NMR-assisted crystallography is key to understanding why benzimidazole does not react, while indole does.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

Multiscale Reactive Model for 1,3,5-Triamino-2,4,6-trinitrobenzene Inferred by Reactive MD Simulations and Unsupervised Learning

When high-energy-density materials are subjected to thermal or mechanical insults at extreme conditions (shock loading), a coupled response between the thermo-mechanical and chemical behaviors is systematically induced. Herein we develop a reaction model for the fast chemistry of 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) at the mesoscopic scale, where the chemical behavior is determined by underlying microscopic reactive simulations. The slow carbon cluster formation is not discussed in the present work. All-atom reactive molecular dynamics (MD) simulations are performed with the ReaxFF potential, and a reduced-order chemical kinetics model for TATB is fitted to isothermal and adiabatic simulations of single crystal chemical decomposition. Unsupervised machine learning techniques based on non-negative matrix factorization are applied to MD trajectories to model the decomposition kinetics of TATB in terms of a four-component model. The associated heats of reaction are fit to the temperature evolution from adiabatic decomposition trajectories. Using a chemical species analysis, we show that non-negative matrix factorization captures the main chemical decomposition steps of TATB and provides an accurate estimation of their evolution with temperature. The final analytical formulation, coupled to a diffusion term, is incorporated into a continuum formalism, and simulation results are compared one-to-one against MD simulations of 1D reaction propagation along different crystallographic directions and with different initial temperatures. A good agreement is found for both the temporal and spatial evolution of the temperature field.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2021

Predicting EBC Temperature Limits for Industrial Gas Turbines

Higher turbine inlet temperatures may require the use of ceramic matrix composites (CMC) such as SiC/SIC, which require environmental barrier coatings (EBCs) to protect them against the detrimental effect of water vapor. Here, the goal of this project is to determine the maximum bond coating temperature for EBCs for land-based turbines, where the minimum coating lifetime is 25,000 h. If the temperature exceeds the 1414°C melting point of the Si bond coating, then coatings without a bond coating also need to be evaluated. Thus, current Yb 2 Si 2 O 7 EBCs with a Si bond coating and next-generation EBCs without a Si bond coating are being evaluated in laboratory testing using 1-h cycles in air+90%H 2 O. For this initial work, coatings were deposited on CVD SiC coupons. Reaction kinetics at 1250°, 1300° and 1350°C have been evaluated by measuring the thickness of the thermally grown silica scale after 100–500 h exposures. For comparison, scale growth rates for uncoated SiC and Si specimens in dry and wet environments were included as minimum and maximum values, respectively. Based on a critical scale thickness failure criteria, estimated maximum temperatures were calculated for both EBC systems using this initial data.

42 ENGINEERING↗

DOE OSTI2026

Cathodic Protection Modeling for Hanford Underground Double-Shell Tank Farms

Hanford stores millions of gallons of radioactive and chemically hazardous waste from the production of weapon materials in tank farms consisting of underground carbon-steel storage tanks surrounded by reinforced concrete. Six of these Hanford tank farms use double-shell storage tanks (DSTs). The DST farms were constructed from 1968 to 1986 with a planned 40–50 year design life, so some are already operating beyond their initial life expectancy. Ultrasonic testing (UT) has indicated significant thinning on the bottom of the secondary (outer) liner of these tanks, believed to arise from groundwater intrusion driving concrete side corrosion. There is no direct access to the steel/concrete interface between the tank and the concrete pad, making it difficult to apply a chemical-based mitigation strategy or to conduct repairs, but cathodic protection (CP) is a possible method to inhibit further concrete-side corrosion. Hanford already uses CP to protect below grade steel piping within the tank farms and connected to the tanks, but this system was not designed to protect the tank bottoms. CP design must account for the structures surrounding the DSTs, including the steel reinforcing bars (rebar) within the concrete pad and vault, various process lines, and the existing CP system. In this study, finite element analysis (FEA) modeling was carried out to simulate CP protection of 1) a single tank and CP anode to develop options for modeling the rebar and to compare to a simpler circuit model and 2) the entire Hanford AN tank farm as a representative example consisting of seven tanks, associated piping, and both existing and new CP anodes. Both circuit and FEA models predict that significant protective current could be delivered to the bottoms of the tanks with the addition of tank-protection anodes below the depth of the tanks. Simulations with only the existing pipe-protection anodes active confirmed that only a very small current to the tank bottoms is predicted under present conditions. Multiple simplified representations of the dome and wall rebar were tested to reduce the computational complexity of the tank-farm simulations, resulting in modeling the rebar as edge elements with a prescribed effective circumference that matches the real rebar surface area. The geometry of the rebar is also simplified into horizontal hoops around the tank walls and radial rebar over the dome with increased effective circumference to retain the target surface area. This simplification was found to greatly reduce the complexity and solution time of the models without large changes in current distributions, especially to the tank bottom. A range of values were tested for model parameters such as soil and concrete resistivities and polarization resistance to investigate their impact on the current and electric potential distributions. Depending on the parameters used, FEA simulations predict some risk of overprotection, particularly on the piping system; since overprotection can also lead to surface damage associated with hydrogen gas generation at the interface (e.g. hydrogen embrittlement or damage to coatings), this needs to be considered when refining the design of the new CP system. Comparison between the FEA models and the circuit model representation demonstrated that the circuit model could not match the predicted FEA current distribution, even when using the exact same surface areas. This discrepancy appeared to be at least partly attributable to the impact of the relative positions of the tank components and anodes to each other and to the ground surface. The FEA model accounts for the relative positions since it solves the governing equations in three dimensions, but the circuit model cannot account for the positioning. In particular, the circuit model underpredicts the current to the tank bottom and overpredicts the current to the dome compared to FEA for the baseline geometry. The FEA models omitted the electrically isolated rebar in the bottom concrete slab. However, a circuit based stray current model estimated that only 2.1% of the total current through the slab would stray into the rebar, corresponding to ~0.21 A for a target current density of 2 mA/ft2 to the tank bottom. The estimated corrosion driven by this amount of stray current is predicted to yield a lifetime of >400 years for the minimum rebar diameter, assuming an acceptable cross-section area loss of 10%.

d'Entremont, Anna [Savannah River National Laborat↗

DOE OSTI2023

Computational diagnostics for flame acceleration and transition to detonation in a hydrogen/air mixture

A new computational diagnostic method for pressure-induced compressibility is proposed by projecting its local contribution to the chemical explosive mode (CEM) in the chemical explosive mode analysis (CEMA) framework. The new method is validated for the study of detonation development during the deflagration-to-detonation transition (DDT) process. The flame characteristics are identified through the quantification of individual CEM contributions of chemical reaction, diffusion, and pressure-induced compressibility. Numerical simulations are performed to investigate the DDT processes in a stoichiometric hydrogen-air mixture. A Godunov algorithm, fifth-order in space, and third-order in time are used to solve the fully compressible Navier-Stokes equations on a dynamically adapting mesh. A single-step, calibrated chemical diffusive model (CDM) described by Arrhenius kinetics is used for energy release and conservation between the fuel and the product. The new diagnostic method is first applied to onedimensional (1D) canonical flame configurations followed by two-dimensional (2D) simulations of DDT in an obstructed channel where different detonation initiation scenarios are examined using the new CEMA projection formulation. Detailed examinations of the idealized configuration of detonation initiation through shock focusing mechanism at a flame front are also studied using the new formulation. A comparison of the currently proposed CEMA projection and the original formulation by the authors suggests that including the pressure-induced compressibility is essential for the use of CEMA in DDT process. The results also show that the new formulation of CEMA projection can successively capture the detonation initiation through either a gradient mechanism or a direct initiation mechanism, and therefore can be used as an effective local analytical tool for the computational diagnostics of detonation initiation in a DDT process. It was found that detonation development is characterized by a strong contribution of chemistry role to the CEM which is pivotal to the initiation of detonation. The role of compressibility is found enhanced at the edge of the detonation front where diffusion was found to have minimal effects on detonation development.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Effects of irradiation damage on the elastic properties and hardness of complex transition metal diborides

Multi-principal component transition metal (TM) diborides represent a class of high-entropy ceramics (HECs) that have received considerable interest in recent years owing to their promising properties for extreme environment applications that include thermal/ environmental barriers, hypersonic vehicles, turbine engines, and next-generation nuclear reactors. While the addition of chemical disorder through the random distribution of TM elements on the cation sublattice has offered opportunities to tailor elastic stiffness and hardness, the effects of irradiationinduced structural damage on the physical properties of these complex materials have remained largely unexplored. To this end, changes in the hardness and elastic moduli of a high-entropy TM diboride (Hf0.2Nb0.2Ta0.2Ti0.2Zr0.2)B2 and three of its quaternary subsets following irradiation with 10 MeV gold (Au) ions to fluences of up to 6 × 10^15 Au cm-2 are investigated at the micrometer and sub-micrometer length-scales via the dispersion of laser-generated surface acoustic waves (SAW) and nanoindentation, respectively. The nanoindentation measurements show that the TM diborides exhibit an initial increase in hardness following irradiation with energetic Au ions, with a subsequent decrease in hardness following further irradiation. One quaternary composition, (Hf1/3Ta1/3Ti1/3)B2, exhibits a notable exception to the trend and continues to exhibit an increase in hardness with ion irradiation fluence. Although differences in the absolute values of the effective elastic moduli obtained from the measured SAW dispersion and nanoindentation are observed (and attributed to microstructural variations at the measurement length-scale), both techniques yield similar trends in the form of an initial reduction and subsequent saturation in the elastic modulus with increasing ion irradiation fluence. The quaternary TM diboride (Hf1/3Ta1/3Ti1/3)B2 again exhibits a departure from this trend. The high-entropy TM diboride (Hf0.2Nb0.2Ta0.2Ti0.2Zr0.2)B2 exhibits the greatest recovery in hardness and modulus when irradiated to high ion fluences following initial changes at low fluence, indicating superior resistance to radiation-induced damage over its quaternary counterparts. Opportunities for designing HECs with superior hardness and modulus for enhanced radiation resistance (compared to their single constituent counterparts) by tailoring chemical disorder and bond character in the lattice are discussed.

36 - MATERIALS SCIENCE↗