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At least 1,279 records · Page 71
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Surface Segregation Studies in Ternary Noble Metal Alloys: Comparing DFT and Machine Learning with Experimental Data

Abstract Surface segregation, whereby the surface composition of an alloy differs systematically from the bulk, has historically been hard to study, because it requires experimental and modeling methods that span alloy composition space. In this work, we study surface segregation in catalytically relevant noble and platinum‐group metal alloys with a focus on three ternary systems: AgAuCu, AuCuPd, and CuPdPt. We develop a data set of 2478 fcc slabs with those compositions including all three low‐index crystallographic orientations relaxed with Density Functional Theory using the PBEsol functional with D3 dispersion corrections. We fine‐tune a machine learning model on this data and use the model in a series of 1800 Monte Carlo simulations spanning ternary composition space for each surface orientation and ternary chemical system. The results of these simulations are validated against prior experimental surface segregation data collected using composition spread alloy films for AgAuCu and AuCuPd. Our findings reveal that simulations conducted using the (110) orientation most closely match experimentally observed surface segregation trends, and while predicted trends qualitatively match observation, biases in the PBEsol functional limit numeric accuracy. This study advances understanding of surface segregation and the utility of computational studies and highlights the need for further improvements in simulation accuracy.

Chemistry↗
DOE OSTI2024

Modifying the Reactivity of Single Pd Sites in a Trimetallic Sn‐Pd‐Ag Surface Alloy: Tuning CO Binding Strength

Abstract Improving control over active‐site reactivity is a grand challenge in catalysis. Single‐atom alloys (SAAs) consisting of a reactive component doped as single atoms into a more inert host metal feature localized and well‐defined active sites, but fine tuning their properties is challenging. Here, a framework is developed for tuning single‐atom site reactivity by alloying in an additional inert metal, which this work terms an alloy‐host SAA. Specifically, this work creates about 5% Pd single‐atom sites in a Pd 33 Ag 67 (111) single crystal surface, and then identifies Sn based on computational screening as a suitable third metal to introduce. Subsequent experimental studies show that introducing Sn indeed modifies the electronic structure and chemical reactivity (measured by CO desorption energies) of the Pd sites. The modifications to both the electronic structure and the CO adsorption energies are in close agreement with the calculations. These results indicate that the use of an alloy host environment to modify the reactivity of single‐atom sites can allow fine‐tuning of catalytic performance and boost resistance against strong‐binding adsorbates such as CO.

Mohrhusen, Lars↗
DOE OSTI2024

Comparison of the Effect of 2 at. % Additions of Nb and Ta on the 1100 °C Oxidation Behavior of Ni-6Al-(4,6,8) Cr Model Alloys

To continue improving alloy performance in harsh service environments, the development of alumina-forming nickel-based superalloys is essential. Current generations of these alloys heavily rely on the addition of refractory elements to enhance their mechanical properties at high temperatures; however, a systematic understanding of how such additions affect the overall oxidation behavior is still not well established, particularly from the standpoint of predicting the transition from internal to external alumina formation. The present work seeks to better understand the intrinsic effects that common minor additions of Ta and Nb have on the oxidation behavior of alumina-scale-forming γ-Ni model alloys. By combining a novel simulation approach with high-temperature oxidation experiments and advanced characterization techniques, the present study provides insightful details on the differing effects that 2 at. % addition of Ta and Nb have on the alumina scale formation of Ni-based alloys during 1100 °C oxidation.

Rodriguez, Rafael↗
DOE OSTI2024

Formation of the {gamma}ʹʹʹ-Ni2(Cr, Mo, W) phase during a two-step aging heat treatment in HAYNES® 244® Alloy

Precipitation hardening is the dominant method of achieving high strength in most Ni-based superalloys. The formation of nanoscale precipitates during thermal exposure is often studied to determine the optimal methods of attaining high strength. The commercial Ni-based superalloy, HAYNES® 244® alloy, is strengthened through a novel -Ni2(Cr, Mo, W) intermetallic phase that forms during a two-step aging cycle. The precipitation kinetics of this intermetallic phase are sluggish for single-step aging in comparison to the γʹ phase in precipitation-strengthened Ni-based alloys, but a two-step aging treatment has shown to reliably harden the alloy and improve high-temperature properties compared to a single-step aging heat treatment. To investigate the formation and coarsening of this phase, heat-treated samples of the 244 alloy were analyzed with high-energy in situ and ex situ X-ray techniques such as small angle X-ray scattering and wide angle X-ray scattering as well as Vickers micro-hardness, electron microscopy, and atom probe tomography. The relationship between hardness, aging parameters, and microstructure evolution is discussed. The enthalpy of formation and precipitate solvus temperature were determined with high-temperature differential scanning calorimetry and dilatometry analysis.

Ni-based Superalloys↗
DOE OSTI2024

Additive friction stir deposition induced stress ripples in aluminum alloy

In additive manufacturing, modification of the viscosity of softened or molten metal plays a significant role in the development of mechanical properties distribution. Similar to soft polymers, molten or softened metal usually exhibits vastly different viscoelastic properties. During scratching tests, viscoelastic polymers undergo spatiotemporal stress development and relaxation, causing stress ripples to form on their surfaces. Here, it is observed that friction stir-based solid-state manufacturing can yield similar stress ripples on softened aluminum alloys due to the linear motion of the deposition tool. Softened aluminum alloys exhibit viscoelastic and viscoplastic responses similar to polymeric material during the solid-state deposition process. In the final product, residual stress ripples appear on the surface of the metal alloy due to periodic residual stress relaxation, leading to oscillatory behavior from the bulk mechanical properties of the material. The orientation of the in-built stress pattern formed in the bulk of the additively manufactured metal alloy underneath the visually evident onion ring-like surface pattern formation is diametrically in the opposite direction. The experimentally observed results are consistent with analytical calculation and numerical simulations in terms of behaviors.

36 MATERIALS SCIENCE↗
DOE OSTI2022

The effect of Cr alloying on defect migration at Ni grain boundaries

Mass transport along grain boundaries in alloys depends not only on the atomic structure of the boundary, but also its chemical make-up. In this work, we use molecular dynamics to examine the effect of Cr alloying on interstitial and vacancy-mediated transport at a variety of grain boundaries in Ni. We find that, in general, Cr tends to reduce the rate of mass transport, an effect which is greatest for interstitials at pure tilt boundaries. However, there are special scenarios in which it can greatly enhance atomic mobility. Cr tends to migrate faster than Ni, though again this depends on the structure of the grain boundary. Further, grain boundary mobility, which is sometimes pronounced for pure Ni grain boundaries, is eliminated on the time scales of our simulations when Cr is present. We conclude that the enhanced transport and grain boundary mobility often seen in this system in experimental studies is the result of non-equilibrium effects and is not intrinsic to the alloyed grain boundary. These results provide new insight into the role of grain boundary alloying on transport that can help in the interpretation of experimental results and the development of predictive models of materials evolution.

36 MATERIALS SCIENCE↗
DOE OSTI2020

An Alternative Casting Technique to Improve the Creep Resistance of Cast INCONEL Alloy 740H

The increasing performance requirements of power plant designs, such as advanced-ultra supercritical (A-USC), require the use of Ni-based superalloys to replace high-strength, ferritic-martensitic steels for components subjected to temperatures above 898 K (625 °C) and for austenitic stainless steels components at temperatures above 973 K (700 °C). To date, commercial Ni-based superalloy INCONEL 740H has been shown to be appropriate for use in A-USC power plants as boiler components in a wrought product. However, large complex components in boilers as well as other casings in the turbine and valve chest require castings of a thick-wall nature. Using the alloy in its cast form would be significantly valuable in terms of range of component size, geometry and complexity. Previous investigations revealed short creep lives from cast INCONEL alloy 740H. Here in this investigation, an alternative casting route that utilized a melt procedure resulting in a fine-grain casting, and in conjunction with a computationally optimized homogenization heat treatment, not only controlled the grain size and grain boundary structure but minimized chemistry variability and segregation. A primarily equiaxed and homogenous grain size distribution was obtained from this approach with better repartition of M 23 C 6 carbides along the grain boundaries. Furthermore, better than 38 pct increase was obtained for this material in comparison to the creep life obtained from the best performing conventionally cast material. More importantly, the fine-grain homogenized (FGH) casting route resulted in the Larson–Miller plot for this material that coincided with that of wrought alloy 740. At low creep stresses (with a test still in progress), the FGH casting is resulting in higher values of the LMP than the wrought alloy.

36 MATERIALS SCIENCE↗
DOE OSTI2022

In-Situ Observation of FCC→HCP Transformation-Induced Plasticity Behavior During Dynamic Deformation of CoCrNi Multi-principal Element Alloys

CoCrNi multi-principal element alloys (MPEAs) have potential as high toughness, blast resistant materials, but limited studies of their high strain rate behavior have been performed. Their high toughness has been attributed to low stacking fault energies and the activation of toughness enhancing deformation mechanisms, such as twinning- and transformation-induced plasticity (TWIP and TRIP, respectively), that may be affected by increased strain rate. This work examines a series of CoCrNi MPEAs tested with a miniaturized pressure bar, while simultaneous synchrotron x-ray diffraction and imaging are performed, and compares these results to those collected during quasi-static deformation at elevated temperatures. Here, the collected diffraction indicates that TRIP was active at elevated strain rates for the most Co-rich alloys containing 50 or 55 at. pct. Co, while TRIP behavior was suppressed at elevated strain rates in a 40 at. pct. Co alloy anticipated to experience TRIP. The suppression of TRIP in the lower Co alloy at high strain rates is attributed to adiabatic heating, consistent with suppression of TRIP as a result of elevated temperatures.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Homogenization of Dendritic Structures and the High-Temperature Strength of the Refractory High-Entropy Alloy MoNbTaVW

MoNbTaVW, a pioneering refractory high-entropy alloy (RHEA), is renowned for its exceptional strength at elevated temperatures. Like most RHEAs, it solidifies into a dendritic microstructure with steep concentration gradients, necessitating heat treatment for equilibration. Steep concentration gradients typically complicate mechanical property analysis and modeling, key challenges for high-throughput alloy discovery. This study examines the effects of high-temperature homogenization (1800 °C for 8 hours) on the microstructure and mechanical properties of MoNbTaVW across temperatures up to 1200 °C. Postmortem microstructural analysis, coupled with chemical, crystallographic, and mechanical assessments, revealed that yield strength was surprisingly insensitive to homogenization, with less than a 3 pct difference between as-cast and heat-treated materials. Nanoindentation confirmed minimal nanohardness changes across the dendritic structure at room temperature. However, homogenization significantly enhanced high-temperature work hardening, producing higher peak compressive strength. Both as-cast and homogenized MoNbTaVW exhibited room-temperature strengths of 1400 MPa, exceeding previously reported values. These findings demonstrate that high-temperature treatment enables microstructural homogenization without compromising strength, a unique behavior among RHEAs. In conclusion, while not universally applicable, this insight highlights the importance of understanding microstructural development in experimental alloys and offers a pathway to design alloys that achieve homogeneous-like properties without heat treatment.

Rietema, C. J. [Lawrence Livermore National Labora↗
DOE OSTI2019

A Review of Methodology Development for Controlling Loss of Alloying Elements During the Electroslag Remelting Process

Electroslag remelting (ESR) is an advanced secondary refining technology for the production of clean, fully dense, and homogeneous castings of steels and alloys by removal of undesirable elements and nonmetallic inclusions. However, because of some potential reactions between reactive elements, i.e., Al and Ti, in liquid metal and oxygen as well as weak oxides, such as FeO and SiO{sub 2}, in slag during the ESR process, it is impossible to hold those oxidative elements within specification or to maintain them uniformly from the bottom to top of the resultant ingot. According to a literature survey, recent fundamental research on the oxidation behaviors of Al and Ti in nickel-based alloy by ESR-type slag is scarce. Therefore, summarizing previous knowledge on the controlling loss reactive elements during ESR of Fe- and Ni-based alloys in view of thermodynamics and kinetics is in order to increase the basic understanding of the reaction mechanism between those elements and oxygen and weak oxides in the slag, which can guide the development of a new remelting technique that retards the oxidation of Al and Ti in Inconel 718 alloys during the ESR process. The presence of impurity elements, such as oxygen and sulfur, can also deteriorate the mechanical properties of metal products. Therefore, the inter-related literature about desulfurization during the ESR process is also reviewed in this article.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Evolution of TiS and TiN in Fe-40 MassPctNi Austenitic Alloy During Heating at 1273 K (1000 °C)

Evolution of TiS in composition and morphology as well as the change in size distribution of TiS and TiN in Fe-40 masspctNi austenitic alloy during heating at 1273 K (1000 °C) was investigated using manual/automatic scanning electron microscopy energy-dispersive X-ray spectroscopy (SEM/EDS). Two types of TiS morphologies, spindle and spherical, were maintained during heating. The molar ratio of Ti/S of TiS increased while the aspect ratio of TiS was maintained in both alloys during heating. The number density of TiN inclusions was low compared with TiS in each alloy during heating. The pinning effect of TiS during heating was confirmed, and was stronger in alloy with a larger volume fraction of TiS. The results contribute to the establishment of optimum heat treatment processes for austenitic stainless steel to obtain better pitting corrosion resistance.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Ion Implantation-Induced Plastic Phenomena in Metallic Alloys

Ion implantation is widely used for doping semiconductors or electroceramic materials and probing material behaviors in extreme radiation environments. However, implanted ions can induce compressive stresses into the host material, which can induce plasticity and mesoscopic deformation. However, these phenomena have almost exclusively been observed in brittle ionic and/or covalently bonded materials. Here, in this study, we present transmission electron microscopy observations of unusual implantation-induced plasticity in two metallic alloys. First, Fe 2+ ions induce dislocation plasticity below the implanted layer in a model Fe-P alloy. Next, He+ ions form pressurized cavities which activate the fcc-to-hcp strain-induced martensitic transformation in Alloy 625. In both cases, the plasticity can be explained by a combination of implanted ions being incorporated into the lattice and the creation of irradiation defects. These findings have significant implications for mechanical testing of ion-implanted layers, while also opening pathways for using ion implantation to tune stress distributions in metallic alloys.

36 MATERIALS SCIENCE↗
DOE OSTI2026

MoNbTi-based Refractory Multi-principal Element Alloy System: A Review of the Thermodynamic Phase Predictions, Formed Microstructures, and Mechanical Properties as a Function of the Fabrication Methods (AM versus SPS versus VAM)

Abstract Multi-principal element alloys, particularly of refractory compositions, are an increasingly popular candidate for extreme-environment applications, including for next-generation nuclear reactors and in other industries, such as biomedical and aerospace, due to their high strength. The ability to achieve solid-solution microstructures provides these alloys with improved mechanical properties; however, these microstructures are heavily composition- and processing-dependent. In this review, the multi-principal element alloy MoNbTi-based system (with Zr, V, and Cr additions) was selected to compare the effects of elemental composition and processing route on the resulting microstructures and mechanical properties. The review provides insight into identifying the optimal alloy composition and processing route for a balance of desired microstructure and mechanical properties.

Krogh, Kara↗
DOE OSTI2020

The correlation between microstructure and nanoindentation property of neutron-irradiated austenitic alloy D9

The microstructure and nanomechanical properties of three samples of the modified stainless steel (referred as the alloy D9) were systematically characterized after neutron irradiation in the Advanced Test Reactor. The samples were irradiated to 5.0, 8.2, and 9.2 displacements per atom at 448, 430, and 683°C, respectively. The evolutions of dislocation loops, cavities, and radiation-induced precipitates were quantitatively studied to reveal their dose and temperature dependencies. Nanohardness and nanoindentation creep tests were conducted at room temperature on the irradiated samples. Unexpected radiation hardening was observed in the highest-temperature-irradiated sample due to the formation of an unknown type of Ni- and Si-rich precipitates whose contributions to the radiation and mechanical performances of the alloy were discussed. We provide the radiation-microstructure-property correlations of alloy D9 with new insights, which can benefit the development and optimization of advanced austenitic alloys for future nuclear applications.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Phase evolution in two-phase alloys during severe plastic deformation

Herein, phase evolution in FCC metals with strongly interacting alloy components during severe plastic deformation is investigated using molecular dynamics simulations. Specifically, we study the alloy microstructure in steady state, nucleation and growth of precipitates in supersaturated alloys, and the decomposition of precipitates in undersaturated alloys. The results are compared to a modified effective temperature model, providing a physical understanding for the atomic processes underlying the model and a perspective on its strengths and weaknesses. Key observations in this work are nucleation and growth of precipitates during SPD at a temperature of 100 K; Gibbs-Thomson-like behavior relating solubility to precipitate size under steady-state shearing; a direct relationship between the effective temperature and the shear modulus; and the importance of cluster agglomeration during precipitate growth. The study also reveals that the mechanisms of forced chemical mixing depends on precipitate size, adding complications for effective temperature models describing inhomogeneous systems. The simulations are shown to provide good semiquantitative agreement with experimental findings reported in the literature.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Characterization of boundary precipitation in a heavy ion irradiated tungsten heavy alloy under the simulated fusion environment

In the concerted effort to identify materials capable of surviving the adverse environment of a fusion reactor interior, tungsten heavy alloys have been put forth as leading candidates. Experimental trials and behavioral studies have yielded positive results for their adoption by taking advantage of the alloy’s unique balance of inherently high fracture toughness and low sputter yields; yet due to their relative novelty in the fusion community, there remains a lack of understanding on the response of these materials to the extended high temperature irradiation environment of the reactor interior. Further, to alleviate this issue and provide the necessary data on the behavior of tungsten heavy alloys to the simulated fusion environment, a 90W-7Ni-3Fe alloy has been subjected to elevated temperature sequential Ni + and He + ion irradiations to mimic the expected displacement damage and gas production expected after five years of service as a plasma facing material component. Atomic-scale structural analyses and nanoscale chemical mapping have identified the formation of two distinct precipitation structures, a surface localized η-carbide and an a-W 2 C type tungsten carbide, both of which appear to originate at the bi-phase interface between W and the ductile phase. This irradiation assisted and induced precipitate formation respectively is anticipated to adversely affect these materials by selective embrittlement at bi-phase interfaces leading to a reduction in the material’s overall fracture toughness during prolonged high temperature irradiation. It is asserted that any potential exposure to C during fusion reactor operational service should be minimized as to prevent the formation of these phases.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Chemical trends favoring interstitial cluster formation in bcc high-entropy alloys from first-principles calculations

Achieving high strength and ductility is a common goal in structural alloy design. Body-centered cubic high-entropy alloys (HEAs) commonly highlight the conflict between these properties, with stronger alloys being brittle and vice versa. Recent reports suggest interstitial solutes can be used to overcome this trade-off, in some cases providing both strength and ductility enhancements. This effect has been correlated with interstitial cluster formation, although the conditions favoring their formation remain incompletely understood. Using first-principles calculations of solution energies and diffusivities, we provide insights into thermodynamic and kinetic factors favoring interstitial solute clusters. Among C, N and O solutes, O interstitials display most desirable diffusion kinetics. Further, the results highlight the importance of local composition fluctuations in the HEAs to enable the formation of clusters of appreciable size. The results are explained in terms of bonding and distortion trends across solutes and HEA compositions to provide guidelines for alloy design.

Borges, Pedro P P O↗
DOE OSTI2025

Initiation of dusting corrosion in high-temperature alloys under CO exposure

Carbon monoxide is commonly encountered in energy systems, yet its reactivity with structural alloys—critical heat-resistant components in these systems—has been largely overlooked compared to the well-documented effects of oxidizing gases. In contrast, we demonstrate the high-temperature reaction of CO with NiAl using in-situ low-energy electron microscopy and X-ray photoemission electron microscopy. Our results show that CO dissociates into atomic oxygen and carbon, resulting in two concurrent reactions: selective oxidation of aluminum to form Al 2 O 3 and the initiation of dusting corrosion through carbon dissolution into the alloy and subsequent carbon deposition on the surface. These reactions produce spatially distinct surface products, preventing the formation of a continuous protective Al oxide layer. These results reveal a preference for the dissociative pathway of CO over the classic Boudouard disproportionation reaction that forms CO 2 . These insights not only advance our understanding of CO-induced alloy degradation but also highlight the practical implications for managing alloy stability and optimizing catalysis in carbon-rich environments, such as those in petrochemical processing and hydrocarbon combustion.

36 MATERIALS SCIENCE↗