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DOE OSTI2021

Rapid Atomic Ordering Transformation toward Intermetallic Nanoparticles

Chemically ordered intermetallic nanoparticles are promising candidates for energy-related applications such as electrocatalysis. However, the synthesis of intermetallics generally requires long annealing (several hours) to achieve the ordered structure, which causes nanoparticles agglomeration and diminished performance, particularly for catalysis. Herein, we demonstrate a new rapid Joule heating approach that can synthesize highly ordered and well-dispersed intermetallic nanoparticles. As a proof-of-concept, we synthesized fully ordered Pd 3 Pb intermetallic nanoparticles that feature small size distribution (~6 nm). Computational analysis of the L1 2 Pd 3 Pb material suggests that this rapid atomic ordering transformation can be attributed to a vacancy-mediated diffusion mechanism. Moreover, the nanoparticles demonstrate excellent electrocatalytic activity and exceptional stability for the oxygen reduction reaction (ORR), retaining >95% of the current density over 10 h of chronoamperometry test with negligible structural and compositional changes. Furthermore, this study demonstrates a new strategy of providing a new direction for intermetallic synthesis and catalyst discovery.

25 ENERGY STORAGE↗

DOE OSTI2023

Effective Lanthanide Diffusivity through U-Zr Metallic Fuel

Fuel-cladding chemical interaction (FCCI) is one of the main concerns for the performance of U-Zr metallic fuels. Although FCCI results in complex phase transformations and morphological changes in both the fuel and cladding sides of the interface, the formation of a brittle layer in the cladding side of the interface (sometimes referred to as wastage) has one of the most significant impacts on the cladding mechanical integrity. This brittle layer is associated with the formation of intermetallic compounds between the cladding constituents Fe, Cr and the lanthanide fission product species. The formation of this cladding wastage layer has been the focus of recent efforts to develop a mechanistic modeling framework, including production of lanthanides in the fuel, transport through the fuel to the fuel-cladding interface, and phase transformation to form intermetallic phases. To calculate the rate of transport of lanthanides through the fuel, a multi-scale computational approach has been used. Atomistic calculations have been performed to determine the diffusivities of Nd, the most prevalent lanthanide species, through the solid fuel matrix and along pore surfaces. These diffusivities have been used as input parameters for a mesoscale model to determine an effective diffusion coefficient that accounts for the formation of porosity, its interconnection, and infiltration with bond sodium from the fuel-cladding gap. The effective diffusivity has been used in engineering-scale simulations using the BISON fuel performance code, and BISON simulations have been compared to representative validation cases from the EBR-II reactor.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2025

Multi-scale modeling of wastage layer formation in metallic fuel cladding

Fuel-cladding chemical interaction (FCCI) is a major concern for U-Zr metallic fuels' performance, primarily due to the formation of a brittle layer (wastage) in the cladding. This brittle layer, resulting from intermetallic compounds between cladding constituents Fe, Cr, and lanthanide fission products, significantly impacts the cladding's mechanical integrity. Recent efforts focus on developing a mechanistic modeling framework to understand lanthanide production, transport to the fuel-cladding interface, and phase transformation to intermetallic phases. A multi-scale computational approach has been used to calculate lanthanide transport rates, with atomistic calculations determining Nd diffusivities through the solid fuel matrix and along pore surfaces. These diffusivities inform a mesoscale model to determine an effective diffusion coefficient, accounting for porosity and infiltration with bond sodium. This effective diffusivity is used in engineering-scale simulations via the BISON fuel performance code, which has been validated against EBR-II and FFTF reactor experiments.

11 - NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2024

Achieving Metallurgical Bonding in Aluminum/Steel Bimetallic Castings

Abstract Aluminum castings are increasingly being used in automotive powertrain and structural applications for vehicle lightweighting. Cast aluminum parts often need to be machined and joined to steel components in multi-material systems. Bimetallic components produced by casting aluminum over steel substrate are advantageous due to the elimination of machining and traditional dissimilar material joining processes. However, forming a strong metallurgical bonding during overcasting process has been challenging. In this paper, the effects of processing conditions such as substrate surface preparation, pre-heating temperature, melt conditions as well as casting design were studied by investigating the bimetallic interfaces for aluminum A319 casting alloy and a high alloy steel substrate in a sand-casting process. Zn and Al-based substrate coatings were evaluated. The experimental results suggest a metallurgical bond between aluminum and steel can be formed during the sand-casting process via high temperature diffusion with or without coatings. Al-based substrate coating prior to overcasting results in the formation of a continuous layer of intermetallics at the bimetallic interface, with large Al–Si–Fe intermetallics penetrating the cast aluminum.

Moodispaw, Michael P. (ORCID:0000000267635882)↗

DOE OSTI2026

Thermal cycling-driven microstructural changes of eutectic Al–Si phase change materials in SS304 containers revealed by multi-modal imaging

Aluminum-based Al–Si alloys are widely used as phase change materials (PCMs) in thermal energy storage (TES) systems owing to their high volumetric latent heat and superior thermal conductivity. However, their long-term reliability is limited by degradation processes that remain insufficiently understood. In this work, we employ a multimodal, correlative characterization framework to systematically resolve the degradation behavior of eutectic Al–Si PCMs in contact with SS304 containers under repeated thermal cycling. By integrating high-resolution electron microscopy, three-dimensional X-ray fluorescence (3D XRF) imaging, and differential scanning calorimetry (DSC), we directly link spatially resolved compositional and microstructural evolution to changes in thermophysical properties. The correlative analysis reveals that elemental leaching of Fe, Cr, and Ni from the stainless-steel container into the PCM drives the formation of intermetallic compounds (IMCs) both at the interface and within the bulk PCM, leading to pronounced compositional heterogeneity. These interfacial reactions and diffusion-induced transformations progressively destabilize the Al–Si eutectic, reducing the effective phase-transforming fraction. Consistent with these observations, DSC measurements show a decrease in melting temperature and latent heat of fusion with thermal cycling. These results underscore the critical influence of interfacial reactions and material compatibility on the stability, durability, and overall performance of Al–Si-based TES systems.

25 ENERGY STORAGE↗

NASA NTRS2025

Metallurgical and Thermal Properties of 57Ni-40Ti-3Hf (wt%)

Selected properties of 57Ni-40Ti-3Hf (wt%) were measured to further develop this material for use in aerospace rolling-element bearings. The average grain size and microindentation hardness of the material at room temperature were 90 μm and 549 HV, respectively. From room temperature to 500 °C, electrical resistivity increased from 8.9×10–7 to 11.3×10–7 Ω⋅m, thermal expansion coefficients varied from 1.1×10–5 to 1.2×10–5 mm/mm⋅°C, specific heat increased from 0.44 to 0.53 W⋅sec/g⋅K, thermal diffusivity rose from approximately 0.003 to 0.005 cm2/sec and thermal conductivity increased from approximately 0.09 to 0.19 W/cm⋅K. The behavior of the material can be explained by well-known metallurgical theory. These results are expected to provide a basis for design and modeling of future aerospace components.

rule of mixtures↗

NASA NTRS2019

Fabrication and Performance of NiCuCoFeMn High Entropy Alloy Nanopastes for Brazing Inconel 718

Overview: High entropy alloys (HEAs) are a class of metallic alloys consisting of 5 plus elemental components and have four core effects - 1. High mixing entropy - 2. Sluggish diffusion kinetics - 3. High lattice distortion - 4. Cocktail effect; Boron-free, silicon-free brazing materials for nickel superalloys to avoid brittle intermetallic and eutectic phase formation; Size-dependent melting point depression can eliminate the need for boron, silicon and other melting point depressants; A Ni-Mn-Fe-Co-Cu HEA with low solidus and liquidus temperatures (1080 °C and 1150 °C) was developed; Low solidus and liquidus temperatures of the HEA combined with the nanoscale melting point depression in this study; Bulk HEA fabricated by induction melting of elemental powders; HEA nanoparticles (NPs) fabricated by ball milling of the HEA micropowder; Inconel 718 was laser brazed in air using the HEA and bulk and NP performances are compared.

Bridges, Denzel↗

DOE OSTI2022

Kinetics and evolution of solid-state metal dealloying in thin films with multimodal analysis

Thin-film solid-state metal dealloying (thin-film SSMD) is an emerging technique that uses self-organization to design nanostructured thin films. The resulting 3D bicontinuous nanostructures are promising for a wide range of applications, such as catalysis and energy storage. In this work, we prepared thin films by SSMD using Ti-Cu as the parent alloy and Mg as the solvent. Using a multimodal approach, we combined synchrotron X-ray spectroscopy, diffraction, and high-resolution electron-based spectroscopy and imaging to study their morphological, structural, and chemical evolution. The processing-structure relationship was analyzed as a function of parent alloy composition and dealloying temperature and time. Morphological transitions from globular, to lamellar, to bicontinuous structures, in conjunction with a ligament size evolution, were identified as functions of the parent alloy composition. The dealloying rate increased with increasing concentration of interdiffusing elements (dissolving component) in the parent alloy. The parting limit, a dealloying compositional threshold, was systematically analyzed and determined to be 30%–40%. The order of crystalline phase formation is CuMg 2 , Cu 2 Mg, and Ti; the Ti phase first shows self-reorganization during dealloying, separate from the crystallization process. The coarsening in thin-film SSMD was identified and not entirely self-similar; in addition to the increase of ligament size over time, the formation of larger globular ligaments were also observed. This work furthers our fundamental understanding of thin-film SSMD and nanostructured thin-film design, where the thermodynamic and kinetic effects differ from the bulk counterparts. The fact that dealloying and diffusion outpaces the crystallization and new phase formation also offers opportunities to utilize thin-film SSMD in certain alloy systems in which deleterious intermetallic phases need to be suppressed, that may not be possible in the bulk geometry.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

NASA NTRS2000

Modeling of Ternary Element Site Substitution in NiAl

It is well recognized that ternary alloying additions can have a dramatic impact on the behavior of ordered intermetallic alloys such as nickel aluminides. Properties as diverse as yield strength, fracture strength, fracture mode, cyclic oxidation resistance, creep strength, and thermal and electrical diffusivity can change by orders of magnitude when a few percent or less of a ternary element is added. Yet our understanding of the resulting point defect structures and the simple site preferences of ternary alloying additions is poor because these are extremely difficult characteristics to determine. This disconnection between the understanding of the structure and properties in ordered alloys is at least in part responsible for the limited development and commercialization of these materials. Theoretical methods have provided useful but limited insight in this area, since most techniques suffer from constraints in the type of elements and the crystallographic structures that can be modeled. In an effort to overcome these limitations, the Bozzolo-Ferrante-Smith (BFS) method for alloys was designed. After a brief description of this approximate quantum mechanical approach, we use BFS to investigate the energetics of Si, Ti, V, Cr, Fe, Co, Cu, Zr, Nb, Mo, Ru, Hf, Ta and W additions to B2-ordered, stoichiometric NiAl. In addition to determining the site preference for these alloying additions over a range of compositions, we include results for the concentration dependence of the lattice parameter. In this introductory paper, we performed our analyses in the absence of constitutional and thermal vacancies for alloys of the form Ni50(Al,X)50. Where data exist, a comparison between experimental, theoretical, and BFS results is also included.

Bozzolo, Guillermo↗

DOE OSTI2023

Revealing Intermetallic Active Sites of PtNi Nanocatalysts for Reverse Water Gas Shift Reaction

Bimetallic nanoparticles have gained great interest due to their potential applications in catalysis. By combining Lattice Boltzmann Modeling (LBM), Density Functional Theory (DFT) calculations, and kinetic Monte Carlo (KMC) simulation, here we rationalize the superior performance of supported Pt-Ni alloy nanostructures over Pt and Ni alone during the reverse Water Gas Shift (rWGS) reaction, which was observed previously. The LBM simulation including the diffusion and flow of the reacting gas molecules within the supporting nanoporous channels in SBA-15 indicates that the simple combination of contributions from Ni and Pt alone is not enough to result in the observed promotion in rWGS activity and selectivity of the Pt-Ni alloy. Instead, the synergy between Pt and Ni via a unique intermetallic motif is responsible according to the DFT and KMC simulation. In conclusion, compared to the monometallic counterparts, the intermetallic-introduced ensemble effect at the low-coordinated Pt-Ni hybrid site of Pt-Ni alloy nanocatalysts enables the enhanced activation of CO 2 and promoted removal of CO/H 2 O as gas phase product.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2021

Forming mechanism of equilibrium and non-equilibrium metallurgical phases in dissimilar aluminum/steel (Al–Fe) joints

Abstract Forming metallurgical phases has a critical impact on the performance of dissimilar materials joints. Here, we shed light on the forming mechanism of equilibrium and non-equilibrium intermetallic compounds (IMCs) in dissimilar aluminum/steel joints with respect to processing history (e.g., the pressure and temperature profiles) and chemical composition, where the knowledge of free energy and atomic diffusion in the Al–Fe system was taken from first-principles phonon calculations and data available in the literature. We found that the metastable and ductile (judged by the presently predicted elastic constants) Al 6 Fe is a pressure ( P ) favored IMC observed in processes involving high pressures. The MoSi 2 -type Al 2 Fe is brittle and a strong P -favored IMC observed at high pressures. The stable, brittle η-Al 5 Fe 2 is the most observed IMC (followed by θ-Al 13 Fe 4 ) in almost all processes, such as fusion/solid-state welding and additive manufacturing (AM), since η-Al 5 Fe 2 is temperature-favored, possessing high thermodynamic driving force of formation and the fastest atomic diffusivity among all Al–Fe IMCs. Notably, the ductile AlFe 3 , the less ductile AlFe, and most of the other IMCs can be formed during AM, making AM a superior process to achieve desired IMCs in dissimilar materials. In addition, the unknown configurations of Al 2 Fe and Al 5 Fe 2 were also examined by machine learning based datamining together with first-principles verifications and structure predictions. All the IMCs that are not P- favored can be identified using the conventional equilibrium phase diagram and the Scheil-Gulliver non-equilibrium simulations.

36 MATERIALS SCIENCE↗

NASA NTRS1976

Fabrication process development of SiC/superalloy composite sheet for exhaust system components

A chemical compatibility study was conducted between SiC filament and the following P/M matrix alloys: Waspaloy, Hastelloy-X, NiCrAlY, Ha-188, S-57, FeCrAlY, and Incoloy 800. None of the couples demonstrated sufficient chemical compatibility to withstand the minimum HIP consolidation temperatures (996 C) or intended application temperature of the composite (982 C). However, Waspaloy, Haynes 188, and Hastelloy-X were the least reactive with SiC of the candidate alloys. Chemical vapor deposited tungsten was shown to be an effective diffusion barrier between the superalloy matrix and SiC filament providing a defect-free coating of sufficient thickness. However, the coating breaks down when the tungsten is converted into intermetallic compounds by interdiffusion with matrix constituents. Waspaloy was demonstrated to be the most effective matrix alloy candidate in contact with the CVD tungsten barrier because of its relatively low growth rate constant of the intermediate compound and the lack of formation of Kirkendall voids at the matrix-barrier interface. Fabrication methods were developed for producing panels of uniaxial and angle ply composites utilizing CVD tungsten coated filament.

Cornie, J. A.↗

DOE OSTI2024

Diffusion bonding of tungsten-vanadium-zirconium using vacuum hot pressing for the development of a low decay heat cladding solution for tungsten spallation targets

Tantalum has been used as cladding material for water-cooled solid tungsten targets at many leading spallation neutron production facilities thanks to its high neutron yield, manageable radiation damage behavior, and excellent corrosion/erosion resistance in radiation environments. However, from a safety hazard perspective, thermal neutron capture of tantalum in spallation environments causes a high specific decay heat in the target volume, which often becomes a limiting factor in increasing the beam power on the target. In this paper, we studied vacuum hot pressing (VHP) parameters to diffusion bond zirconium to tungsten to explore the feasibility of using zirconium alloys as an alternative cladding material to tantalum. Zirconium alloys have long been used as cladding material for early generation solid spallation targets, and nuclear fuel rods. In spallation environments zirconium has significantly lower decay heat with shorter decay time compared to tantalum. The hot isostatic pressing (HIP) of zirconium and tungsten is known to produce limited bonding quality due to the formation of the brittle ZrW2 intermetallic layer. To overcome this problem, placing a vanadium interlayer between tungsten and zirconium has been proposed by exploring parameter space in binary alloy phase diagrams. Under the VHP conditions, 860 ◦C at 70 MPa for 4 hours, Zr-V and V-W showed good diffusion bonding, which demonstrates the feasibility of a single step HIP process to make the zirconium alloy clad tungsten spallation volumes.

Lee, Yong Joong↗

NASA NTRS1967

Silver plating ensures reliable diffusion bonding of dissimilar metals

Dissimilar metals are reliably joined by diffusion bonding when the surfaces are electroplated with silver. The process involves cleaning and etching, anodization, silver striking, and silver plating with a conventional plating bath. It minimizes the formation of detrimental intermetallic phases and provides greater tolerance of processing parameters.

Source record↗

NASA NTRS1991

1200 and 1300 K slow plastic compression properties of Ni-50Al composites

XD synthesis, powder blending, and hot pressing techniques have been utilized to produce NiAl composites containing 4, 7.5, 15, and 25 vol pct alumina whiskers and hybrid composite materials with 15 vol pct Al2O3 + 10 or 20 vol pct, nominally 1 micron TiB2 particles. The resistance to slow plastic flow was determined at 1200 and 1300 K via compression testing in air under constant velocity conditions. The stress-strain behavior of the intermetallic composites depended on the fraction of second phases where the 4 and 7.5 percent Al2O3 materials flowed at a nominally constant stress after about 2 percent deformation, while all the other composites exhibited diffuse yielding followed by strain softening. The flow stress-strain rate properties increased with volume fraction of Al2O3 whiskers except for the 4 and 7.5 percent materials, which had similar strengths. The hybrid composite NiAl + 15Al2O3 + 10TiB2 was substantially stronger than the materials simply containing alumina. Deformation in these composites can be described by the Kelly and Street model of creep in perfectly bonded, rigid, discontinuous fiber materials.

Whittenberger, J. D.↗

DOE OSTI2025

Compatibility of Zircaloy-4 in eutectic PbSn and PbBiSn liquid metals

Here, a novel nuclear fuel concept has been proposed, consisting of UO₂ particles suspended in a liquid metal alloy. To evaluate its feasibility, the compatibility of Zircaloy-4 cladding with candidate eutectic PbSn and PbBiSn alloys—as well as with pure Pb, Bi, and Sn—was investigated through 1000-hour exposures at 400 °C and 600 °C. Severe degradation of the Zircaloy-4 specimens was observed in eutectic PbSn at 600 °C, whereas oxidation and oxygen diffusion were evident after exposure at 400 °C. At 600 °C, the formation of Zr₃Fe precipitates at the oxide–alloy interface was identified in specimens exposed to Pb and PbBiSn. Thermodynamic analysis suggested that the observed intermetallic formation resulted from the destabilization of Laves phases due to oxygen ingress at elevated temperatures.

Bismuth↗

DOE OSTI2023

Phase-Field Modeling of Materials Interfaces and Nanostructures

Nanostructured materials offer unique properties for a wide range of energy applications. Among various known processing methods, liquid metal dealloying (LMD)—the selective dissolution of a base alloy element into a metallic melt—has emerged as a powerful technique to produce a new class of nano-/meso-scale open porous and bicontinuous composite structures with ultra-high interfacial area. LMD has recently been complemented by the advent of vapor phase dealloying (VPD), a novel technique that exploits the selective evaporation of one element from a parent alloy containing elements with very different vapor pressures, thereby enabling to fabricate open nanoporous structures of various elements from less-noble metals to inorganic elements regardless of their chemical activity without requiring high LMD temperatures and chemical etching. Together LMD and VPD have greatly expanded the scope of dealloying techniques, limited by traditional electrochemical means to noble metals, and boosted the design of new functional and structural materials that combine a wide variety of elements. Topologically-connected open porous structures with ultra-high surface area allow mass transport within the structure while preserving structural integrity, enabling them to serve as catalysts, fuel cells, supercapacitors, or high-capacity battery materials. Bicontinuous composite structures in turn can display high strength and high ductility or superior radiation-damage resistance due to the ultra-high interface area between interpenetrating solid phases. This research program makes use of state-of-the-art computational methods to understand at a basic level the self-organizing dealloying process with main focus on dealloying kinetics and interfacial pattern formation at the dealloying front controlling initial structure size, topology, and phase compositions. Phase-field simulation studies of LMD focus on solid solutions, line compounds, and intermetallic systems that can form ternary composites by nucleation and growth of a new phase. Studies of VPD employ phase-field modeling and a hybrid method combining a kinetic Monte Carlo (KMC) model of evaporation and surface diffusion with molecular dynamics for vapor-phase transport inside nanopores. Simulations explore mechanisms of interface- and diffusion-controlled dealloying kinetics, both observed in VPD but not fundamentally understood. In addition, our newly developed multi-physics phase-field approach of large-volume-change phase transformations is being used to model novel 3D anode geometries based on dealloyed nanoporous structures including novel sandwiched graphene/Si/silica for highrate Li ion battery. Those studies are aimed at elucidating geometric design principles that improve mechanical stability. We expect this research to enhance the capability to tailor nano-/mesoscale structures for a wide range of energy-related materials applications and to yield further advances in computational methodologies that benefit a broad materials research community.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

NASA NTRS2000

Cyclic Oxidation Testing and Modelling: A NASA Lewis Perspective

The Materials Division of the NASA Lewis Research Center has been heavily involved in the cyclic oxidation of high temperature materials for 30 years. Cyclic furnace and burner rig apparati have been developed, refined, and replicated to provide a large scale facility capable of evaluating many materials by a standard technique. Material behavior is characterized by weight change data obtained throughout the test, which has been modelled in a step-wise process of scale growth and spallation. This model and a coupled diffusion model have successfully described cyclic behavior for a number of systems and have provided insights regarding life prediction and variations in the spalling process. Performance ranking and mechanistic studies are discussed primarily for superalloys and coating alloys. Similar cyclic oxidation studies have been performed on steels, intermetallic compounds, thermal barrier coatings, ceramics, and ceramic composites. The most common oxidation test was performed in air at temperatures ranging from 800 deg. to 1600 C, for times up to 10000 h, and for cycle durations of 0.1 to 1000 h. Less controlled, but important, test parameters are the cooling temperature and humidity level. Heating and cooling rates are not likely to affect scale spallation. Broad experience has usually allowed for considerable focus and simplification of these test parameters, while still revealing the principal aspects of material behavior and performance. Extensive testing has been performed to statistically model the compositional effects of experimental alloys and to construct a comprehensive database of complex commercial alloys.

Smialek, J. L.↗