Search NASA⌕ Search

SEARCH · Search NASA

Results for “advanced alloy development”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 199 records · Page 11
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Origin of age softening in the refractory high-entropy alloys

Refractory high-entropy alloys (RHEAs) are emerging materials with potential for use under extreme conditions. As a newly developed material system, a comprehensive understanding of their long-term stability under potential service temperatures remains to be established. This study examined a titanium-vanadium-niobium-tantalum alloy, a promising RHEA known for its superior high-temperature strength and room-temperature ductility. Using a combination of advanced analytical microscopies, Calculation of Phase Diagrams (CALPHAD) software, and nanoindentation, we investigated the evolution of its microstructure and mechanical properties upon aging at 700°C. Trace interstitials such as oxygen and nitrogen, initially contributing to solid solution strengthening, promote phase segregation during thermal aging. As a result of the depletion of solute interstitials within the metal matrix, a progressive softening is observed in the alloy as a function of aging time. This study, therefore, underscores the need for a better control of impurities in future development and application of RHEAs.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Results of South-East Flux Trap Dosimetry Measurements for the Advanced Test Reactor Critical Facility in support of Advanced Sensors and Instrumentation Development

Reactor dosimetry measurements are commonly used to validate simulation and modeling in nuclear reactor tests. Numerous standard dosimeter materials exist which are commonly utilized with sensitivities to different energy ranges of neutrons. At the Advanced Test Reactor (ATR), cobalt alloy and pure nickel wires are installed every cycle to monitor thermal- and fast-neutron fluence rates. However, there is growing interest in exploring less commonly used materials which are either more sensitive to different parts of the neutron energy spectrum or which can incorporate multiple activation paths in a single material. Epithermal and fast-neutron energies beyond the typical 1-MeV threshold are of particular interest. Two ATR-C Flux Runs took place during 2024; each flux run included supplemental dosimetry packages in the South-East Flux Trap (SEFT) Filler. The focus of the dosimetry package for flux run 23-4 was to test two novel dosimetry methods that can provide simultaneous thermal and threshold (fast) sensitivity in a single dosimeter wire. A selection of 3% Au in Cu alloyed wires were available that provided sensitivity to fast and thermal neutrons through 5 different reactions. Likewise, Fe offers multiple interaction pathways with sensitivity to both thermal and fast neutrons. The main question to be answered by these irradiations was if sufficient radioactivation would take place in the ATR-C SEFT during a nominal 20-minute irradiation at typical power levels (near 600Wth) to observe the threshold reactions that have smaller activation cross-sections than the thermal reactions without being saturated by interfering interactions and Compton continuum during the High-Purity Germanium (HPGe) measurements. The results from comparing the measurement results to anticipated activity levels provide confidence in our ability to activate both traditional and novel dosimetry materials in ATR-C, however not all the measured values matched with the predicted activities. This leaves further room for investigation both on the experimental and computational approaches for future irradiation experiments.

46 - INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AN↗
DOE OSTI2021

Development of physically transparent, predictive structure-performance relationships for rational design of multi-component catalytic materials. Final Report

Solid surfaces act as catalysts for many important chemical processes, including commodity chemicals production, energy conversion and pollution mitigation. The outcome of catalytic processes is mainly governed by interactions of adsorbates with active sites on the catalyst surface. These interactions can be dramatically affected by the changes in the local characteristics of the active site, which can be accomplished by an introduction of various promoters and poisons, or by alloying with other metal atoms. In fact, many commercial heterogeneous catalysts contain metal nanoparticles promoted by various additives. Our goal is to develop fundamental understanding about the impact of perturbations in the local geometry of a catalytic site on the local surface reactivity. These insights are crucial for a more systematic and rational catalyst design. The project aims to advance the field of catalysis by formulating reliable structure/performance relationships and utilizing these relationships to identify novel catalytic materials. Benefits for DOE and our society are in the development of fundamental theories that guide the process of discovery of energy-efficient and environmentally friendly heterogeneous catalysis.

36 MATERIALS SCIENCE↗
DOE OSTI2023

A Design and Fabrication Options Trade Study for Metallic Fuel without Internal Sodium Bonding

Nuclear fuels using alloys of uranium, or metallic fuels, have many beneficial properties. The classical metallic fuel design uses a loose fitting cylindrical “slug” of fuel placed inside stainless-steel cladding tubes where the gap is filled with sodium. This sodium bond is liquid at operating temperature and conducts heat from the slug to the cladding, especially in early life before fuel swells into contact with the cladding. Despite the benefits of sodium bonding, there is a desire to develop metallic fuel technologies without it chiefly to reduce chemical reaction hazards in spent fuel storage from sodium fast reactors operating on once-through fuel cycles. Elimination of the sodium bond may also help unlock potential benefits for fuel fabrication, reactor neutronics, and compatibility with other types of reactors. Creating a sodium-free metallic fuel revolves around the problem of manufacturing fuel slug geometries which are in close contact with the cladding at beginning of life to facilitate heat transport while alleviating fuel-cladding chemical interactions (FCCI) at this interface and providing enough free volume to accommodate fuel swelling. Accelerating development and qualification of this fuel system will require careful selection of design and manufacturing options. To this end, a design trade-off study was performed to evaluate candidate options. Several design and manufacturing options were assessed, weighted, scored, and ranked with respect to fabrication, normal reactor operation, off-normal scenarios, and back-end considerations. This effort was performed both for “baseline” needs, which represented a once-through fuel cycle at temperatures and burnups known to be viable for sodium-bonded metallic fuel, and for “enhanced” needs to represent opportunities for closed fuel cycles and/or more aggressive temperatures/burnups. The outcomes of this study prioritized a baseline technology using U-Zr alloy with additives to mitigate FCCI, produced in annular slug geometry by continuous casting, clad in austenitic stainless-steel alloy, and followed by a final step to swage the cladding down to close the gap. This study prioritized an enhanced fuel technology using U-Mo alloy, also produced by continuous casting into an annular geometry, followed by coating/plating with an FCCI barrier on the slug, again with a final step to swage the cladding diameter down using oxide dispersion strengthened steel. It was noted that development of the enhanced fuel technology would entail more risk, thus U-Zr alloy was put forth as a backup to U-Mo if challenges are encountered with FCCI barriers, and advanced ferritic/martensitic steels are put forth as a backup to oxide dispersion strengthened steels if swaging and welding are found unworkable.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2022

Challenges and opportunities to alloyed and composite fuel architectures to mitigate high uranium density fuel oxidation: Uranium diboride and uranium carbide

Here, the challenges and opportunities to alloyed and composite fuel architectures designed and intended to mitigate oxidation of the fuel during a cladding breach of a water-cooled reactor are discussed in three review manuscripts developed in parallel, with the presented article focused on the oxidation performance of uranium diboride and uranium monocarbide. Several high uranium density fuels are under consideration for deployment as accident tolerant and/or advanced technology nuclear reactor fuels, including UN, U 3 Si 2 , UB 2 , and UC. Presented here is the literature for UB 2 and UC degradation modes, thermodynamics, and oxidation performance of the pure compounds and reported alloyed and composite architectures. Furthermore, this review covers the materials and techniques for the incorporation of additives, dopants, or composite fuel architectures to improve the oxidation behavior for high uranium density fuels for use in LWRs.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2023

Feasibility Studies and Downselection of New Materials and Manufacturing Technologies for Nuclear Applications

This report is intended to present the results of multi-laboratory collaborative studies on the feasibility and downselection of the structural materials that are newly considered for application to future nuclear energy technologies. The Advanced Materials and Manufacturing Techniques (AMMT) program has been implemented to develop cross-cutting technologies in support of a broad range of nuclear reactor technologies and to maintain U.S. leadership in materials and manufacturing technologies for nuclear energy applications. In line with these program objectives, this collaborative studies aim to explore new materials utilizing advanced manufacturing technologies. The FY23 research scope consists of the feasibility studies on new materials and relevant advanced manufacturing technologies, collection of materials properties data and knowledge through experiments and literature survey, and development and application of decision criteria matrix for downselecting candidate materials and manufacturing technologies. The three-laboratory efforts for FY23 have focused on the three new material groups including oxide dispersion strengthened (ODS) materials, refractory composites and alloys, and high entropy alloys (HEAs) investigated, respectively, by Oak Ridge National Laboratory (ORNL) (work package: CT-23OR130406), Los Alamos National Laboratory (LANL) (CT-23LA130403) and Pacific Northwest National Laboratory (PNNL) (CT-23PN130408). The execution of this multi-lab research aimed to provide the AMMT program a merit-based feasibility study identifying an accelerated development path for these materials. A collaborative approach for achieving this goal was to develop a common materials evaluation criteria matrix and apply to all new candidate materials for the evaluation and prioritization of new materials using advanced manufacturing processes. The decision criteria matrix created is a matrix of criteria which a prospective material is scored against. The evaluation criteria are divided into four categories: Application Space, Environmental Compatibility, Physical & Mechanical Properties, and Manufacturability. Materials are given a score from 1−5 for each criterion, with the highest score (5) essentially mean that a material has the most near-term potential for application. Application of the decision criteria matrix will provide guidance to the future research on new materials.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2022

In Situ X-ray Radiography and Computational Modeling to Predict Grain Morphology in $\beta$-Titanium during Simulated Additive Manufacturing

The continued development of metal additive manufacturing (AM) has expanded the engineering metallic alloys for which these processes may be applied, including beta-titanium alloys with desirable strength-to-density ratios. To understand the response of beta-titanium alloys to AM processing, solidification and microstructure evolution needs to be investigated. In particular, thermal gradients (Gs) and solidification velocities (Vs) experienced during AM are needed to link processing to microstructure development, including the columnar-to-equiaxed transition (CET). In this work, in situ synchrotron X-ray radiography of the beta-titanium alloy Ti-10V-2Fe-3Al (wt.%) (Ti-1023) during simulated laser-powder bed fusion (L-PBF) was performed at the Advanced Photon Source at Argonne National Laboratory, allowing for direct determination of Vs. Two different computational modeling tools, SYSWELD and FLOW-3D, were utilized to investigate the solidification conditions of spot and raster melt scenarios. The predicted Vs obtained from both pieces of computational software exhibited good agreement with those obtained from in situ synchrotron X-ray radiography measurements. The model that accounted for fluid flow also showed the ability to predict trends unobservable in the in situ synchrotron X-ray radiography, but are known to occur during rapid solidification. A CET model for Ti-1023 was also developed using the Kurz–Giovanola–Trivedi model, which allowed modeled Gs and Vs to be compared in the context of predicted grain morphologies. Both pieces of software were in agreement for morphology predictions of spot-melts, but drastically differed for raster predictions. The discrepancy is attributable to the difference in accounting for fluid flow, resulting in magnitude-different values of Gs for similar Vs.

36 MATERIALS SCIENCE↗
DOE OSTI2022

A laser ultrasonics-based approach for rapid screening of high entropy alloys

The primary objective of this seed project is to develop a laser ultrasonics-based characterization methodology for rapid metallic materials design and discovery via in situ determination of phases, microstructures and elastic properties with respect to temperature. Ultrasonic waves are strongly affected by material microstructure, and therefore, serve as a facile means to probe elastic properties, phase content and their size distributions and volume fractions. In this study, a laser ultrasonic technique will be used to systematically study the evolution of properties in a set of interrelated simple binary alloys and high entropy alloys (HEA). Phase transformations and microstructural changes inferred from the ultrasonic signals will be correlated with electron microscopy data and predictions using calculations of phase diagrams (CALPHAD). The non-contact and non-destructive ultrasonic testing approach developed in this study could overcome several limitations associated with current material characterization methods for materials discovery. It is expected that the products of the proposed work will be utilized to evaluate novel graded composition HEAs currently being developed at the Idaho National Laboratory (INL) using advanced manufacturing methods based on direct energy deposition and spark plasma sintering processes, and contribute to accelerate the discovery of HEAs.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Development and Advanced Testing of DPC Cement Fillers

The fillers research and development (R&D) program, mostly experimental, is part of a broader R&D program that includes new process modeling and performance assessment of criticality effects and the overall importance of criticality to repository performance (consequence screening). A literature research and consultation effort with experts by Hardin and Brady (2018) identified several potentially effective and workable filler materials including cements (primarily phosphate based), moltenmetal alloys, and low-temperature glasses. Filler attributes were defined, and the preliminary lists were compared qualitatively. Further comparative analysis will be done (e.g., cost estimates) after experimental screening has narrowed the list of alternatives. The research presented here is focused Sandia’s efforts for the development of phosphate-based cement fillers. Molten metal filler research is an ongoing activity at Oak Ridge National Laboratories and is not discussed herein. After the completion of the FY20 research effort the following cement filler compositions were selected for further experimental development work and advanced testing in FY21: 1. Aluminum phosphate cements (APCs); more specifically aluminum oxide / aluminum phosphate (Al 2 O 3 / AlPO 4 ) cements in which Al 2 O 3 serves as the filler material bound by an AlPO 4 binder formed by the reaction of Al 2 O 3 with various phosphate sources; 2. Wollastonite phosphate cements (WPCs), specifically wollastonite and aluminum or calcium aluminum phosphates in which CaSiO 3 serves as the filler material bound by a calcium phosphate that serves as the binder; and 3. Calcium aluminate phosphate cements (CAPCs) specifically grossite (CaAl 4 O 7 ) and hibonite (CaAl 11 O 18 ) fillers bound by an aluminum phosphate that serves as the binder. This effort focused on the optimization and subsequent processing of these three cements to achieve dense and well-consolidated monolithic samples. Upon completion of the FY21 effort the aluminum phosphate cements (APCs) and the calcium aluminate phosphate cements (CAPCs) show the most promise for advanced testing and scale up. We will begin the work in FY22 focused on testing the performance of these two cements in small scale DPCs as well as advanced materials testing to evaluate cement performance under expected radiation doses and representative post-closure geochemical environments.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2022

A laser ultrasonics-based approach for rapid screening of high entropy alloys

This project demonstrates a laser ultrasonics-based characterization methodology for rapid metallic materials design and discovery via in situ determination of phases, microstructures and elastic properties with respect to temperature. Ultrasonic waves are strongly affected by material microstructure, and therefore serve as a facile means to probe elastic properties, phase content and their size distributions and volume fractions. In this study, a laser ultrasonic technique is used to systematically study the evolution of properties in a set of interrelated simple binary alloys and high entropy alloys (HEA). Phase transformations and microstructural changes inferred from the ultrasonic signals will be correlated with electron microscopy data and predictions using calculations of phase diagrams (CALPHAD). The non-contact and non-destructive ultrasonic testing approach developed in this study could overcome several limitations associated with current material characterization methods for materials discovery. It is expected that laser ultrasonics-based methodology developed in this work will be utilized to evaluate novel graded composition HEAs currently being developed at the Idaho National Laboratory (INL) using advanced manufacturing methods based on direct energy deposition and spark plasma sintering processes, and contribute to accelerate the discovery of HEAs.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Strength in Rotary Friction Welding of Five Dissimilar Nickel-Based Superalloys

Advanced manufacturing processes improve the cost and quality of goods. Rotary friction welding is a fast, energy-efficient, and reliable joining process for metals, but new applications are hindered by large development costs for each new alloy. Each alloy set has different welding characteristics; therefore, lessons learned from a single alloy are not always broadly applicable. To establish knowledge that is applicable across multiple alloys, a family of different superalloys were welded to discover process trends that were applicable beyond a single alloy set. In this study, weld symmetry did not correlate to weld strength across alloy systems. Some alloys’ strongest welds occurred at maximum symmetry, whereas high asymmetry was associated with different alloys’ maximum strength. High feed rates, high welding forces, low energy, and low temperatures all resulted in high-strength welds across all alloy and geometry combinations. Tensile strengths greater than 95% of base-metal strength were recorded for most alloy systems.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Challenges and opportunities to alloyed and composite fuel architectures to mitigate high uranium density fuel oxidation: Uranium mononitride

We see the challenges and opportunities to alloyed and composite fuel architectures designed and intended to mitigate oxidation of the fuel during a cladding breech of a water-cooled reactor are discussed in three review manuscripts developed in parallel, with the presented article focused on the oxidation performance of uranium mononitride. Several high uranium density fuels are under consideration for deployment as accident tolerant and/or advanced technology nuclear reactor fuels, including one on each: UN, U 3 Si 2 , UC and UB 2 . Presented here is the research motivation for the incorporation of additives, dopants, or composite fuel architectures to improve the oxidation/corrosion behavior of high uranium density nuclear fuels for use in LWRs. Furthermore, this review covers the literature on the degradation modes, thermodynamics, and oxidation performance of pure UN and UN-compounds as well as reported alloyed and composite architectures.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2023

Enhancement of operational Flexibility of Power Plants Using IN740

Headers are crucial components within diverse industries, especially in the energy sector, as they enable the efficient transfer of fluids. The selection of materials for headers is determined by their specific applications; for example, Grade 91 and Grade 92 steels are commonly utilized. In our research, we recommend the adoption of INCONEL alloy 740 due to its exceptional robustness and heat-resistant characteristics. One critical parameter in header systems is the heat transfer coefficient, which directly influences the efficiency of heat exchange processes and can thereby impact the structural integrity of the headers. This coefficient is closely linked with factors such as the Nusselt number, which is influenced by fluid flow characteristics and thermal properties. The flow direction within headers, whether unidirectional or multidirectional—significantly affects the overall dynamics of heat transfer. This research focuses on exploring the behavior of headers, a specific pipeline system component, using ANSYS simulation software. The study aims to predict heat transfer and mechanical behavior within headers under various conditions through steady-state and transient simulations (parts 1 and 2 of the report). Key parameters such as heat transfer coefficient, velocity, and temperature are examined with the goal of optimizing header design. Part 3 of the report addresses the critical yet underexplored relationship between pressure drop and heat transfer coefficients in the transient flow regime within headers, specifically focusing on smooth horizontal circular tubes. Limited experimental work has been conducted in this area, prompting the need for comprehensive analysis. By leveraging machine learning techniques, this research aims to establish a correlation between pressure drop and heat transfer across various flow conditions, including laminar, transient, quasi-turbulent, and turbulent regimes. The data utilized for this analysis were meticulously gathered from existing literature, capturing simultaneous measurements of pressure drops and heat transfer. Part 4: In the context of power plants, header pipes are essential components that significantly influence system performance by facilitating the collection and distribution of steam. This report highlights the critical role of header pipes in enhancing reliability, efficiency, and overall power plant performance. A key aspect of this investigation is shape optimization, which aims to maximize performance while minimizing material usage. By focusing on shape optimization, this research contributes to improved efficiency and a reduced environmental footprint for power plant installations. The methodology developed in this study emphasizes optimizing header shapes to decrease reliance on expensive alloy materials and lower maintenance costs. Furthermore, a case study was conducted using a header from an operational power plant to validate the proposed optimization techniques. Finally, part 5 addresses the challenges associated with flexible operations in boiler systems, the study outlines several strategies for enhancing the durability and reliability of steam headers. Key approaches include material selection, which involves utilizing advanced materials with superior high-temperature properties and enhanced fatigue resistance to extend the lifespan of steam headers. Design modifications are also recommended, focusing on implementing changes that mitigate thermal stress and cyclic loading to reduce the likelihood of failures under varying operating conditions. Additionally, the study emphasizes the importance of regular inspection and monitoring by establishing rigorous protocols to detect early signs of damage, allowing for timely maintenance and minimizing the risks of catastrophic failures. Furthermore, operational guidelines are developed to minimize the frequency and severity of thermal transients, ensuring stable and efficient operations. Collectively, these strategies provide a robust framework for overcoming the unique challenges posed by flexible operation in boiler systems, ultimately contributing to improved reliability and performance in power plant operations. Through this comprehensive approach, the study not only enhances the understanding of pressure drop and heat transfer relationships but also promotes advancements in design and operation that will benefit the entire power generation industry.

01 COAL, LIGNITE, AND PEAT↗
DOE OSTI2021

In situ synchrotron investigation of degenerate graphite nodule evolution in ductile cast iron

Ductile cast irons (DCIs) are of increasing importance in the renewable energy and transportation sectors. The distribution and morphology of the graphite nodules, in particular the formation of degenerate features during solidification, dictate the mechanical performance of DCIs. In situ high-speed synchrotron X-ray tomography was used to capture the evolution of graphite nodules during solidification of DCI, including degenerate features and the effect of the carbon concentration field. The degeneration of nodules is observed to increase with re-melting cycles, which is attributed to Mg-loss. The dendritic primary austenite and carbon concentration gradients in the surrounding liquid phase were found to control nodule morphology by locally restricting and promoting growth. A coupled diffusion-mechanical model was developed, confirming the experimentally informed hypothesis that protrusions form through liquation cracking of the austenite shell and subsequent localised growth. In conclusion, these results provide valuable insights into the solidification kinetics of cast irons, supporting the design of advanced alloys.

36 MATERIALS SCIENCE↗
DOE OSTI2025

TEM Characterization of Nanostructured Grade 91 Neutron Irradiated to 6 DPA at 300 °C and 500 °C

Previously, samples of coarse grained (CG, grain diameter > 1 µm), ultra-fine grained (UFG, 1 µm> grain diameter> 100 nm), and nanocrystalline (NC, 100 nm> grain diameter) grade 91 steel were neutron irradiated in the Advanced Test Reactor (ATR) at Idaho National Laboratory (INL). Grade 91 is a ferritic/martensitic steel alloy with a nominal composition of Fe-9%Cr-1%Mo by weight, and it is being studied for applications in advanced nuclear reactor designs including as a fuel cladding material in gas cooled reactors. To assess the viability of this alloy for nuclear applications, the role of grain boundary size has not been sufficiently explored as a mechanism for developing radiation-tolerant materials. To achieve an UFG microstructure the material was processed using equal channel angular pressing (ECAP), and the NC microstructure was achieved through high pressure torsion (HPT). Such samples of various geometries for different types of characterization were irradiated to a dose of 6 displacements per atom (DPA) at separate temperature conditions of 300 °C and 500 °C. Thus, there were a total of 6 experimental conditions, three grain sizes (CG, UFG, and NC), each irradiated at two different temperature conditions (300 °C and 500 °C).

36 - MATERIALS SCIENCE↗
DOE OSTI2020

An outlook into the flat land of 2D materials beyond graphene: synthesis, properties and device applications

Abstract The field of two-dimensional (2D) and layered materials continues to excite many researchers around the world who are eager to advance and innovate viable routes for large scale synthesis, doping and integration of monolayers and the development of unique characterization approaches for studying and harnessing exotic properties that will enable novel device applications. There has been a large interest in 2D materials beyond graphene, with particular emphasis on monoelemental materials (phosphorene, silicene, tellurene, etc. ), 2D compounds (MXenes, oxides, nitrides, carbides and chalcogenides), their alloys and layered van der Waals heterostructures. This is not only indicated by the significant increase in the number of peer reviewed publications each year in this area of research, but also by the surging number of conference sessions focusing on 2D materials beyond graphene. This Perspective article highlights some of the recent advances in the field from a diverse international community of theoretical and experimental researchers who participated in the symposium ‘Beyond Graphene 2D Materials—Synthesis, Properties and Device Applications’ at the Materials Research Society (MRS) Fall 2019 meeting.

McCreary, Amber (ORCID:0000000299885800)↗
DOE OSTI2022

Characterization and Modeling of Deformation Induced Damage in Titanium Alloys

Over the lifetime of their DOE support, and specifically during the past funding cycle, the PIs have primarily focused on ambient temperature studies of the mechanisms of heterogeneous deformation and shear transfer at GBs. The PIs have developed and applied a broad array of experimental approaches complemented by advanced computational methods and simulations to enable new understanding of GB shear transfer, and a new approach for modeling this behavior at the mechanistic level has been established. The PIs have examined how slip behavior differs on the surface and interior of polycrystals using a variety of approaches. Some of the associated data has been used to generate 3-D models of experimentally-characterized microstructures that both support interpretation of deformation mechanisms as well as reveal where modeling needs to be improved to more closely agree with what is experimentally observed. The PIs progress in constitutive modeling of crystal plasticity has introduced explicit GB resistance to shear that depends on the mutual geometry of active slip systems. This past work places the PIs in a good position to take on the challenges associated with mechanistically understanding the interplay between GBS and slip interactions.

42 ENGINEERING↗
DOE OSTI2024

First-Principles Insights into the Thermodynamics of Variable-Temperature Ammonia Synthesis on Transition-Metal-Doped Cu (100) and (111)

Ammonia (NH 3 ) is one of the most produced chemicals worldwide. NH 3 synthesis predominantly utilizes the Haber–Bosch (HB) process, requiring high temperatures and pressures. Despite significant process advances, ample opportunity remains for improving the rate, selectivity, catalyst stability, and energy efficiency. Inspired by a recently developed programmable heating and quenching (PHQ) technique, we present in this paper a first-principles screening of candidate single-atom alloy catalysts generated from doping (111) and (100) surfaces of copper (Cu), an ineffective HB catalyst in its pure form. We predict the thermodynamics of two rate-limiting reactions, N 2 dissociative adsorption and the final hydrogenation step leading up to NH 3 release, at 400 and 900 K. Thermodynamically, the former reaction is favored at low temperatures, while the latter is favored at high temperatures. Vanadium-, chromium-, and molybdenum-doped Cu surfaces, due to intermediate M–N covalent bonding character, emerge as appealing candidate catalysts for PHQ NH 3 synthesis, as they balance the thermodynamics of the above-mentioned reaction steps at their respective optimal temperatures.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗