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DOE OSTI2020

Survey of Modeling and Simulation Techniques for Advanced Manufacturing Technologies Volume I – Predicting Initial Microstructures

This report summarizes the current state of modeling and simulation methods for predicting the initial structure and properties of material in components assembled using advanced manufacturing technologies (AMTs). The report is the first volume in a two-volume series. This first volume focuses on predicting initial microstructures of AM material. The second volume discusses predicting material properties given the initial microstructure. The focus is on technologies of particular relevance to the design and manufacture of nuclear reactor components. The purpose of the report is to help develop the technical knowledge base to support regulatory decisions that will be needed to assess nuclear components manufactured with AMTs as these components are installed at nuclear power plants (NPPs). The report develops a list of AMTs of particular interest to the NRC and summarizes the key microstructural features and corresponding processing parameters relevant to each technology. Further sections describe available physically-based and data-driven prediction methods and survey widely available software tools. The report concludes with a summary of gaps that may be of particular interest to the NRC when evaluating modeling and simulation methods for AMTs.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2023

GRAPHITE–MOLTEN SALT CONSIDERATIONS FOR COMPONENTS IN NUCLEAR APPLICATIONS

The new High Temperature Reactor (HTR) designs being considered for future Gen IV nuclear reactor deployment include designs utilizing molten salt as the primary coolant. These molten-salt cooled, graphite core designs pose new material compatibility challenges that are not considered within the gas-cooled HTR designs that have been previously built and operated. While the Molten Salt Reactor Experiment (MSRE) demonstrated that the molten salt can be considered chemically inert to graphite the novel physical and thermal interactions that the molten salt poses may be just as impactful as the chemical reactivity. Specifically, molten salt intrusion into the open pore structure of nuclear graphite grades can provide additional internal stresses within the microstructure exacerbating the stress buildup from irradiation induced dimensional change. Additionally, designs using a molten salt containing liquid fuel could provide “hot spots” within graphite structural components causing local thermal stresses. Abrasion and erosion concerns are magnified with molten salt due to the extremely high density of the salts (some have higher densities than the structural graphite components). Finally, the graphite-graphite and fuel pebble-graphite tribological behavior are distinctly difference within the molten salt from the inert gas environments and must be investigated. These topics and others are currently under investigation within the DOE Advanced Reactor Technologies (ART) graphite program and will be discussed in depth.

Gallego, Nidia↗
DOE OSTI2023

Toughening Sm–Co sintered magnets via microstructure modification with additives

We report the mechanical properties of the brittle Smsingle bondCo permanent magnets are of great practical significance. However, studies on the magnets have mostly focused on their magnetic properties. This paper reports the modified microstructure and refined unimodal grain size, enhanced flexural strength, and magnetic properties of Sm 2 (Co,Fe,Cu,Zr) 17 sintered magnets doped with La 2 O 3 , MgO, and CaF 2 fine particulates. The correlations between microstructure, phase composition, and mechanical and magnetic properties were studied. Doping of a small amount (e.g., 0.5–3 wt%) of La 2 O 3 , MgO, or CaF 2 fine particulates could significantly refine the unimodal grain sizes of the Smsingle bondCo magnets via the Zener pinning effect. Moreover, doping significantly improved the flexural strengths σ of the magnets. For example, the σ values of the magnets with 0.5 wt% MgO, 1 wt% La 2 O 3 , and 1 wt% CaF 2 were approximately 65%, 63%, and 42% higher than that of the reference magnet, respectively. Micromechanical simulations revealed that the fine particles of La 2 O 3 could deflect crack growth, while the CaF 2 particles could attract or arrest cracks during the fracture process. The mechanical strengthening effect was mainly due to grain size refinement. The Smsingle bondCo magnets with 0.5–1.5 wt% CaF2 and 0.5 wt% La 2 O 3 exhibited excellent magnetic properties while doping 1–3 wt% La2O3 and 0.5–3 wt% MgO deteriorated magnetic performance. The rational design of CaF 2 - or La 2 O 3 -doped microstructure can be an economical and effective method for producing toughened Sm–Co sintered magnets with high magnetic performance.

36 MATERIALS SCIENCE↗
DOE OSTI2020

α-U and ω-UZr 2 in neutron irradiated U-10Zr annular metallic fuel

Here, to develop metallic fuel with ultra-high burnup of 30%-40%, an annular U-10Zr fuel with 55% smear density was fabricated through a casting route and irradiated at the Advanced Test Reactor at Idaho National Laboratory. The annular fuel design also serves as a demonstration of the feasibility to replace sodium bond with a helium bond to benefit the geological disposal of irradiated fuel, cut the cost of fuel fabrication, and boost the overall metallic fuel economy. This paper reports the results from transmission electron microscopy (TEM) based post-irradiation examination of this fuel type irradiated to a burnup of 3.3% fissions per initial heave metal atoms for initial screening purpose. After irradiation, the initial U-10Zr separated into an a-U annular region and an UZr 2+x center region with nanoscale spinodal decomposed microstructure. Because of the provided large amount of coherent interface areas, the fission gas atoms and vacancies generated in UZr 2+x phase are possibly pinned at the interface areas, leading to 20 times smaller fission gas bubbles than those in the neighboring a-U. The large bubbles in a-U become connected and merged into large pores that provide fast release paths for fission gas which prevents further fuel swelling. The fuel center still has open space to accommodate further fuel swelling from solid fission products at higher burnup. Other neutron irradiation induced phase and microstructure change are also characterized and compared with traditional solid fuel designs.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Downselection and Basic Properties of Additively Manufactured ODS Alloys

In the AMMT program the work package for development of new materials aimed to explore the advanced manufacturing techniques that are feasible for the manufacturing of advanced materials components. A merit-based feasibility study was attempted to identify an accelerated development path for dispersion strengthened (ODS) alloys by creatively combining additive manufacturing (AM) technologies with the recent advances in ODS materials and traditional manufacturing technologies. For the fiscal year, the primary tasks were focused to develop additive manufacturing (AM) and post-build processing route for oxide dispersion strengthened (ODS) ferritic (Fe-Cr alloy or 14YWT) and austenitic (Fe-Cr-Ni alloys or 316L and 316H) alloys and to perform basic microstructural and mechanical characterizations to provide feedbacks to the alloy and processing design. Further, the multi-laboratory effort created collaboratively a decision criteria matrix to evaluate and downselect the new materials processed by advanced manufacturing methods. This report is to describe the ODS alloy processing routes combining AM processes and post-build thermomechanical treatments, mechanical and microstructural characteristics of the newly developed materials, and the application results of the decision criteria matrix for the AM ODS alloys including a downselected material and feasible processing route. Key mechanical test results including tensile strength, tensile ductility, and fracture toughness data and are reported and explained. Higher strength was measured from the ferritic ODS alloys, while higher ductility and fracture toughness were measured from the austenitic ODS alloys. Many of the decision criteria were scored the same for the AM ferritic and austenitic ODS alloys, however, the generally known fact that the austenitic alloys have higher corrosion resistance and significantly better ductility. Although these scores are not significantly different to make them highly discernable, the austenitic ODS alloys were downselected to be the primary materials group in the future research on ODS materials in AMMT program.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Design Approach for Circulating Fluidized Bed Riser Reactors such as NETL ASURE: A Review for Clustering Flow

Circulating fluidized bed riser reactors have been a commercial reality for some 80 to 90 years. Through all this time and hundreds if not thousands of research papers on the topic, no clear understanding exists on what is required to design and build a process reactor. There are numerous reasons for this, but the most significant reason is likely that riser reactors are chaotic in nature and unless this chaotic behavior is accounted for, there will be wide discrepancies in the predicted performance and in attempts to scale these reactors without significant trial and error. This work puts forth a new methodology to design riser reactors based upon the desired operating range using the chaotic microstructure behavior. This is accomplished through the use of a nondimensional regime map that was developed using chaotic parameters of memory and order/disorder along with higher moments of skewness and kurtosis. Validation of the approach is provided with circulating fluidized bed combustors and applied to the design of the NETL ASURE facility.

42 ENGINEERING↗
DOE OSTI2016

Evaluation of an Al-Ce alloy for laser additive manufacturing

Our present research in metal additive manufacturing (AM) focuses on designing processing parameters around existing alloys designed for traditional manufacturing. However, to maximize the benefits of AM, alloys should be designed to specifically take advantage of the unique thermal conditions of these processes. Furthermore, our study focuses on the development of a design methodology for alloys in AM, using a newly developed Al-Ce alloy as an initial case study. To evaluate the candidacy of this system for fusion based additive manufacturing, single-line laser melts were made on cast Al-12Ce plates using three different beam velocities (100, 200, and 300 mm/min). The microstructure was evaluated in the as-melted and heat treated conditions (24 hrs at 300°C). An extremely fine microstructure was observed within the weld pools, evolving from eutectic at the outer solid-liquid boundaries to a primary Al FCC dendritic/cellular structure nearer the melt-pool centerline. We rationalized the observed microstructures through the construction of a microstructure selection map for the Al-Ce binary system, which will be used to enable future alloy design. Interestingly, the heat treated samples exhibited no microstructural coarsening.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Microstructural Transitions during Powder Metallurgical Processing of Solute Stabilized Nanostructured Tungsten Alloys

Exploiting grain boundary engineering in the design of alloys for extreme environments provides a promising pathway for enhancing performance relative to coarse-grained counterparts. Due to its attractive properties as a plasma facing material for fusion devices, tungsten presents an opportunity to exploit this approach in addressing the significant materials challenges imposed by the fusion environment. Here, we employ a ternary alloy design approach for stabilizing W against recrystallization and grain growth while simultaneously enhancing its manufacturability through powder metallurgical processing. Mechanical alloying and grain refinement in W-10 at.% Ti-(10,20) at.% Cr alloys are accomplished through high-energy ball milling with transitions in the microstructure mapped as a function of milling time. We demonstrate the multi-modal nature of the resulting nanocrystalline grain structure and its stability up to 1300 °C with the coarser grain size population correlated to transitions in crystallographic texture that result from the preferred slip systems in BCC W. Field-assisted sintering is employed to consolidate the alloy powders into bulk samples, which, due to the deliberately designed compositional features, are shown to retain ultrafine grain structures despite the presence of minor carbides formed during sintering due to carbon impurities in the ball-milled powders.

36 MATERIALS SCIENCE↗
DOE OSTI2018

A Study on the Use of XCT and FEA to Predict the Elastic Behavior of Additively Manufactured Parts of Cylindrical Geometry

Defining general criteria for the acceptability of defects within industrial components is often complicated, since the specific load conditions and the criticality of the given application should be considered individually. In order to minimize the risk of failure, high safety factors are commonly adopted during quality control. However this practice is likely to cause the rejection of components whose defects would be instead acceptable if a more sound knowledge of the component behaviour were achieved. Parts produced by additive manufacturing (AM) may suffer from various defects, including micro- or macro-holes, delamination and microstructural discontinuities. Such processes, which are specially suitable for one-off components, require robust and reliable inspection before a part is accepted or rejected, since the refusal of even a single part at the end of the production process represents a significant loss. For this reason, it would be very useful to simulate in a reliable way whether a certain defect is truly detrimental to the proper working of the part during operation or whether the component can still be used, despite the presence of a defect. To this purpose, the paper highlights the benefits of a synergistic interaction between Industrial X-ray computed tomography (XCT) and finite element analysis (FEA). Internal defects of additively manufactured parts can be identified in a non-destructive way by means of XCT. Then FEA can be performed on the XCT-based virtual model of the real component, rather than on the ideal CAD geometry. A proof of concept of this approach is proposed here for a reference construct produced in an Aluminium alloy by AM. Numerical results of the proposed combined XCT–FEA procedure are contrasted with experimental data from tensile tests. The findings sustain the reliability of the method and allow to assess its full provisional accuracy for parts of cylindrical geometry designed to operate in the elastic field. The paper moves a step beyond the present application limits of tomography as it is currently employed for AM parts and it evidences instead the possibility of extending the usage of tomography to acceptance testing and prediction of operative behaviour.

42 ENGINEERING↗
DOE OSTI2024

Report on the Integration of Experimental and Modeling Data for Initial Equivalence Study of Microstructural Evolution in Irradiated LPBF 316SS

Advanced materials and manufacturing technologies are poised to improve the safety and design characteristics of nuclear technologies and meet US energy, environmental, and economic needs. In particular, metal additive manufacturing (AM) provides an opportunity to produce novel materials and component geometries, but their use is not without hurdles arising from the inherent microstructure variability that can result from the layer-by-layer build approach. Given the greater possible microstructure variability in AM materials—and the dearth of materials test reactors—it is impractical to rely solely on neutron irradiation studies to produce data for materials qualification for every possibility. This work within the Advanced Materials and Manufacturing Technologies (AMMT) Environmental Effects technical area contributes to the rapid qualification framework by developing a science-driven framework for the accelerated qualification of materials for nuclear environments. A key product of the Environmental Effects technical area of the AMMT program is the Licensing Approach with Ions and Neutrons (LAIN). This approach recognizes that whether using existing materials in new environments, newly developed materials tailored for these environments, or new manufacturing methods, the traditional decades-long approach for materials qualification does not facilitate rapid deployment. In FY 2023, the AMMT program presented a conceptual framework of specific steps to fulfill several technical challenges associated with qualifying materials for performance in radiation environments on an accelerated time frame informed by the state of the art in materials science and a review of the current regulatory landscape. The objective of this section of the Environmental Effects technical area is to critically evaluate and refine the proposed qualification framework presented under AMMT by integrating the research results of the neutron irradiations, the ion irradiations, and modeling efforts. These ongoing efforts span across Argonne National Laboratory (ANL), Idaho National Laboratory (INL), and Oak Ridge National Laboratory (ORNL) and are closely coordinated.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Microstructure tuning facilitated photo-efficiency enhancement and environmental benign nature of HfO2/Mo/HfO2 multilayer films

Nano-layered, multilayered ?lms consisting of HfO2(dielectric)/Mo(metal)/HfO2(dielectric), (D/M/D archi-tecture) with controlled layer thickness, chemistry and microstructure were demonstrated for e?cient utiliza-tion of solar energy with well-designated spectral control. The e?ect of Mo metal interlayer on the energy performance and e?ciency of HfO2/Mo/HfO2 multilayer ?lms made by electron-beam deposition onto silicon and glass substrates has been evaluated. The Mo interlayer thickness [Mo(t)] was varied in the range of 5–25 nm while the top/bottom HfO2 layer thickness was kept constant at ~50 nm. Structural, morphological and optical characterization was performed to understand the e?ect of Mo(t) induced microstructure on mechanical dur-ability and optical behavior of the D/M/D multilayer ?lms. Structural studies revealed that D/M/D multilayer ?lms with relatively low Mo(t) were amorphous, while higher Mo(t) induces the amorphous-to-nanocrystalline microstructure transformation, which also induces surface roughening e?ects. The D/M/D multilayer ?lm with Mo(t) = 20 nm, where the nano-columnar morphology of the D-M-D layers are aligned perpendicular to the substrate surface and exhibits the optimum spectral selectivity. Such microstructure and morphological tailoring also facilitates the environmentally friendly (self-cleaning/stain repellent) nature of these multilayer ?lms by the high contact angle (~102°) achieved. Molybdenum interlayer facilitated higher contact angle leads to super-hydrophobic nature of the HfO2/Mo/HfO2 multilayered ?lm surfaces. The low surface roughness values (0.2–0.8 nm), which are primarily due to Mo at the interface, of the HfO2/Mo/HfO2 multilayered ?lms satisfy the general requirements of heat mirror applications. In addition, the microstructure of intermediate Mo layer and HfO2-Mo interfaces signi?cantly control the mechanical properties of D/M/D multilayer ?lms. Optimal me-chanical properties (hardness = 30 GPa, elastic modulus = 312 GPa, wear resistance = 0.094, adhesion strength = 2050 µN) have been obtained for Mo(t) = 20 nm D/M/D multilayer ?lm. The mechanical response strongly supports ?exible and wear resistive nature of HfO2/Mo/HfO2 multilayer ?lms.

Dubey, P↗
DOE OSTI2025

Simulation and analysis of small angle scattering (SAS) patterns of Ni-based superalloy microstructures generated by a phase-field model

This paper investigates the relationship between microstructural features and small-angle scattering (SAS) patterns in Ni-based superalloys using a combined phase-field and SAS simulation approach coupled with microstructure analyses. The simulated SAS patterns accurately capture key experimental observations previously reported in the literature, including the time-dependent transition from circular to square-shaped precipitates and the development of anisotropic SAS patterns. Importantly, our analysis reveals the correlations between characteristic length scales extracted from SAS profiles and microstructural descriptors, such as precipitate size and inter-precipitate distance. These findings provide a comprehensive understanding of the link between SAS profiles and microstructure evolution in Ni-based superalloys, offering valuable insights for materials characterization and design.

Microstructure↗
DOE OSTI2021

Achieving strong and stable nanocrystalline Al alloys through compositional design

Abstract Al alloys often suffer from low mechanical strength and lack high-temperature microstructural and mechanical robustness. A series of binary and ternary nanocrystalline (NC) Al transition metal alloys with supersaturated solid solution and columnar nanograins have been recently developed by using magnetron sputtering, manifesting a new realm of mechanical properties and thermal stability. Distinct solutes cause evident differences in the phase transformations and efficiencies for grain refinement and crystalline-to-amorphous transition. Certain sputtered Al-TM alloys have shown room-temperature mechanical strengths greater than 2 GPa and outstanding thermal stability up to 400 °C. In addition, the NC Al alloys show mechanical anisotropy and tension–compression asymmetry, revealed by micromechanical tests. Through the process encapsulating various compositionally distinct systems, we attempt to illuminate the solute effects on grain refinement and properties and more importantly, tentatively unravel the design criteria for high-strength and yet thermally stable NC Al alloys. Graphic Abstract

36 MATERIALS SCIENCE↗
DOE OSTI2018

Response of Al-Based Micro- and Nanocomposites to Rapid Fluctuations in Thermal Environments

The focus of this work is to highlight the relative response of Al-based micro- and nanocomposites in the form of enhancement in flexural strength via induced thermal stresses at high and cryogenic temperatures in ex situ and in situ atmospheres. In this investigation, we have tried to explore the reliability, matrix-reinforcement interaction and microstructural integrity of these materials in their service period by designing appropriate heat treatment regimes. Al-Al{sub 2}O{sub 3} micro- and nanocomposites had been fabricated by powder processing method. The micro- and nanocomposites were subjected to down-thermal shock (from positive to negative temperature) and up-thermal shock (from negative to positive temperature) with varying thermal gradients. For isothermal conditioning, the composites were exposed to + 80 and − 80 °C for 1 h separately. High-temperature three-point flexural tests were performed at 100 and 250 °C on the composites. All the composites subjected to thermal shock and isothermal conditioning was tested in three-point flexural mode post-treatments. Al-1 vol.% Al{sub 2}O{sub 3} nanocomposite’s flexural strength improved to 118 MPa post-thermal shock treatment of gradient of 160 °C. The Al-5 and 10 vol.% Al{sub 2}O{sub 3} microcomposites possessed flexural strength of 200 and 99.8 MPa after thermal shock treatment of gradient of 160 and 80 °C, respectively. The observed improvement in flexural strength of micro- and nanocomposites post-thermal excursions were compared and have been discussed with the support of fractography. The microcomposites showed a higher positive scale of response to the thermal excursions as compared to that of the nanocomposites.

36 MATERIALS SCIENCE↗
DOE OSTI2021

The role of gas flow distributions on CO 2 mineralization within monolithic cemented composites: coupled CFD-factorial design approach

The carbonation kinetics of monolithic cementing composites are strongly affected by gas transport which is, in turn, influenced by microstructural resistances and the presence of liquid water within pore networks. The non-uniform gas flow distribution within the CO 2 mineralization reactor can impart mass transfer resistance in the monolith microstructure, which affects the uptake of CO 2 (“carbonation”) of the cementing composites. This paper demonstrates how the gas spatial distribution (velocity and flow rate; quantified by CFD analysis) and processing conditions (temperature, relative humidity, and flow rate; quantified by factorial design) affect drying and carbonation, and in turn, the engineering properties of a representative ‘monolithic’ carbonate-cemented concrete component (i.e., herein concrete masonry unit: CMUs, also known as concrete block). It is shown that the gas flow distribution affects drying front penetration and results in moisture and carbonation gradients within the monolith. Particularly, variations in drying kinetics caused by non-uniformity of the contacting gas velocity impose gradients in moisture saturation, which results in increasing microstructural resistance to CO 2 transport. The resultant non-uniform carbonate-mineral formation (i.e., carbonate cementation), if not controlled, can produce gradients in mechanical properties and may alter failure patterns upon loading. Finally, these insights inform the optimal design of gas flow distribution systems and processing conditions within CO 2 mineralization reactors for the manufacturing of low-CO 2 concrete components using CO 2 -dilute industrial flue gas streams.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

An Instrumented Capsule Design to Measure Thermal Conductivity in Miniature UO2 Specimens

Numerous separate effects irradiations of miniature nuclear fuel specimens have been conducted in the High Flux Isotope Reactor (HFIR) under the experimental platform designated as MiniFuel. MiniFuel is a static irradiation capability in which microstructural evolution and fuel performance phenomena are observed during postirradiation examination thereby offering a snapshot of the terminal fuel characteristics. This approach inherently requires fielding an irradiation where the experimental conditions are determined using predictive models and the pertinent outcomes are measured at the end of the test. Static irradiations can provide useful insights to the relationships between fuel performance and the pivotal irradiation conditions, namely temperature and burnup, but the ability to monitor fuel performance in situ would further support fuel development and qualification. To this end, an instrumented experiment design is being developed at Oak Ridge National Laboratory to capture thermal conductivity degradation and fission gas release during HFIR irradiation. These phenomena will be monitored using unique capsule designs that each target a different phenomenon. This paper details the thermal conductivity capsule (TCC) design and its expected performance envelope as determined using computer models. Each TCC will contain a miniature UO2 disc specimen (~0.5 mm thick × 5 mm diameter) sandwiched between metallic slugs with embedded thermocouples. The coupling of in situ temperature measurements, known thermal conductivity of the metallic components, and heat generation rates computed using high-fidelity neutronics models make the thermal conductivity measurement possible. This paper describes the reactor physics and heat transfer models used to predict the capsule’s performance and the methodology for calculating the fuel specimen’s thermal conductivity from the thermocouple measurements.

Gorton, Jacob [ORNL] (ORCID:0000000269806083)↗
DOE OSTI2018

Investigation of temperature dependent microstructure evolution of pure iron during friction stir welding using liquid CO2 rapid cooling

Highlights: • Microstructure evolution during the FSW of pure iron was investigated under low and high heat input conditions, respectively. • Rapid cooling, tool stop action, marker insert and short-time annealing were employed to clarify the microstructure evolution. • Continuous and discontinuous dynamic recrystallizations occur during the microstructure evolution under both the conditions. • Incomplete and complete recrystallized microstructures were developed severally under the low and high heat input conditions. • Grain growth occurs during the normal cooling stage but it is very limited under the low heat input condition. - Abstract: The microstructure evolution of pure iron during friction stir welding was reconstructed by an ingenious experimental design, in which the rapid cooling friction stir welding combined with the tool “stop action” technique and the subsequent short-time annealing were adopted to “freeze” the transient microstructure during the stirring and reproduce the normal cooling during conventional friction stir welding, respectively. The microstructure evolution during the stirring and normal cooling was investigated along the material flow path and in the annealed “frozen” weld zone by high-resolution electron-backscatter-diffraction technique. The results show that the continuous and discontinuous dynamic recrystallizations occur simultaneously at the severe deformation stage in front of the tool both under low and high heat input conditions. However, during the material flow, the microstructure evolution involves the plastic deformation, recrystallization, high angle boundaries migration and dynamic recovery under the low heat input condition, while in a dynamic balance of deformation, recrystallization and grain growth under the high heat input conditions. At the cooling stage, normal grain growth occurs both for the low and high heat input welding conditions, while it is very limited for the low heat input condition.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Mechanisms for stabilizing θ'(Al 2 Cu) precipitates at elevated temperatures investigated with phase field modeling

While most Al–Cu and Al–Si–Cu alloys strengthened by the metastable θ' phase exhibit extensive microstructural degradation above 200 °C, recent experimental work has demonstrated that θ' precipitates can be stabilized to 350 °C by microalloying additions of Mn and Zr, resulting in improved mechanical properties at elevated temperatures. Here, the present work utilizes phase field modeling to study the relationship between microalloying solute elements and the coarsening resistance of θ'. Simulations are designed to parse out the relative influence of various stabilization mechanisms on microstructural evolution of θ' precipitates at elevated temperatures. Specifically, a ternary alloying element is added to a virtual microstructure to study the operation and effectiveness of stabilization mechanisms including solute drag, diffusion barriers, interfacial energy reduction, and lattice strain modification. Simulation results are compared with atom probe tomography observations. Lastly, the simulations rationalize experimental observations of microstructural evolution and solute segregation in Al–Cu–Mn–Zr alloys, and reveal the interlinked thermodynamic and kinetic mechanisms that determine the elevated temperature stability of θ' precipitates.

36 MATERIALS SCIENCE↗