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At least 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Grain boundary segregation and chemical ordering in CoCrFeMnNi multi-principal element alloy

Owing to their far-from-dilute compositions, multi-principal element alloys (MPEAs) can exhibit unique combinations of engineering properties. As nearly all MPEAs are polycrystalline aggregates, it is necessary to understand the interactions of various elemental species with grain boundaries (GBs). This is of particular importance in extreme environments, such as radiation and elevated temperatures, where such interactions have implications on the properties of MPEAs. Herein, we employ atomistic simulations to generate a series of [001] asymmetric tilt GBs in a model CoCrFeMnNi MPEA and quantify solute interactions and segregation to these boundaries. We employ the Warren-Cowley order parameters to investigate the interplay between GB segregation and chemical short-range order (SRO). At temperatures above 800 K, simulation results reveal the segregation of Cr and Mn to CoCrFeMnNi GBs and show weak dependence of boundary solute excess on GB geometry, at least for the boundaries explored in this work. At temperatures in the range of 673–800 K, formation of domains rich in Cr is observed at GBs in agreement with experimental observations. Quantitative analysis shows that solute excess of various alloying elements decreases rapidly with the increase in temperature in the range of 1000–1200 K. Furthermore, we show that GB regions exhibit SRO characteristics that are distinct from the bulk crystals, leading to spatial variations in SRO. In broad terms, our study highlights the need to account for GB interactions with alloying elements when designing advanced MPEAs with novel chemistries.

Wang, Yitao [Lehigh University, Bethlehem, PA (Uni↗
NASA NTRS2001

Microprobe Evaluations of Grain Boundary Segregation in KM4 and IN100

Turbine disk alloys subjected to fatigue cycles with dwells at high temperatures and stresses can fail by cracking along grain boundaries. This could be due to concentrated creep deformation or environmental attack at grain boundaries. It would be important to identify any chemical segregation along grain boundaries to aid understanding of this intergranular failure mode. The objective of this study was to evaluate the degree of chemical segregation present at the grain boundaries of two disk alloys, KM4 and IN 100. An electron microprobe employing wavelength dispersive x-ray chemical analyses was used to characterize the chemistry along multiple grain boundaries in metallographically prepared samples of each alloy. Some degrees of boron, chromium, and cobalt enrichment of grain boundaries were observed in each alloy.

Gabb, T. P.↗
NASA NTRS1985

Crystal growth of device quality GaAs in space

The present program has been aimed at solving the fundamental and technological problems associated with Crystal Growth of Device Quality in Space. The initial stage of the program was devoted strictly to ground-based research. The unsolved problems associated with the growth of bulk GaAs in the presence of gravitational forces were explored. Reliable chemical, structural and electronic characterization methods were developed which would permit the direct relation of the salient materials parameters (particularly those affected by zero gravity conditions) to the electronic characteristics of single crystal GaAs, in turn to device performance. These relationships are essential for the development of optimum approaches and techniques. It was concluded that the findings on elemental semiconductors Ge and Si regarding crystal growth, segregation, chemical composition, defect interactions, and materials properties-electronic properties relationships are not necessarily applicable to GaAs (and to other semiconductor compounds). In many instances totally unexpected relationships were found to prevail.

Gatos, H. C.↗
DOE OSTI2026

Controlling homogenization length scales and microstructure in additively manufactured Ti-Ta functionally graded materials

Materials with smooth compositional gradients or functionally grade materials (FGMs) produced via additive manufacturing (AM), enables joining dissimilar materials and optimizing multiple properties in advanced engineering applications. However, as-printed AM microstructures exhibit micro-segregation and solidification defects which, when combined with controlling macroscale gradient properties, complicates necessary post-processing. Here, we use CALPHAD-informed diffusion modelling to design post-processing heat treatments for lightweight to refractory FGMs. Ti-Ta (0 to 85 at. % Ta) FGMs were fabricated using laser-based directed energy deposition AM. Post-processing heat treatments at 1000° C and 1500° C were designed to promote homogenization across specific length scales and experimentally validated. Investigation of chemical segregation and microstructures demonstrated that the length scale of homogenization is controlled as a function of time, temperature, and local composition. Ta-rich regions exhibited incomplete homogenization compared to Ti-rich layers. Unmelted Ta particles were found to completely dissolve at 1500 °C. By controlling cooling rate (200 °C/min), martensitic structures were produced between 14–36 at. % Ta, consistent with martensite-start temperatures calculations, while furnace cooling (2 °C/min) produced α+β morphologies. This work establishes a validated predictive framework for designing post-processing to tailor microstructure and chemical architecture in AM FGMs, facilitating their deployment in demanding environments.

Materials science↗
DOE OSTI2025

Kinetics of amorphous defect phases measured through ultrafast nanocalorimetry

Recognition of the role of extended defects on local phase transitions has led to the conceptualization of the defect phase, localized thermodynamically stable interfacial states that have since been applied in a myriad of material systems to realize significant enhancements in material properties. Here, we explore the kinetics of grain boundary confined amorphous defect phases, utilizing the high temperature and scanning rates afforded by ultrafast differential scanning calorimetry to apply targeted annealing/quenching treatments at high rates capable of capturing the kinetic behavior. Four Al-based nanocrystalline alloys, including two binary systems, Al–Ni and Al–Y, and two ternary systems, Al–Mg–Y and Al–Ni–Y, are selected to probe the materials design space (enthalpy of mixing, enthalpy of segregation, chemical complexity) for amorphous defect phase formation and stability, with correlative transmission electron microscopy applied to link phase evolution and grain stability to nanocalorimetry signatures. A series of targeted isothermal annealing heat treatments is utilized to construct a Time–Temperature-Transformation curve for the Al–Ni system, from which a critical cooling rate of 2400 °C/s was determined for the grain boundary confined disordered-to-ordered transition. Finally, a thermal profile consisting of 1000 repeated annealing sequences was created to quantify the recovery of the amorphous defect phase following sequential annealing treatments, with results indicating remarkable microstructural stability after annealing at temperatures above 90% of the melting temperature. This work contributes to a deeper understanding of grain boundary localized thermodynamics and kinetics, with potential implications for the design and optimization of advanced materials with enhanced stability and performance.

Amorphous defect phases↗
DOE OSTI2026

FIB-ToF-SIMS characterization of irradiated U-10Zr

Post-irradiation examination (PIE) is critical for the performance assessment and qualification of nuclear fuels. Secondary ion mass spectrometry (SIMS) is a powerful materials characterization technique that allows for elemental and isotopic mapping with a depth resolution greater than EDS and EPMA. However, it has not yet been applied to PIE of metallic nuclear fuel. Here, in this work, we characterize an fast neutron spectrum irradiated U-10Zr fuel sample using a time-of-flight SIMS (ToF-SIMS) system connected to a FIB/SEM system, which allows for flexible sample analysis compared to a dedicated ToF-SIMS instrument. Analysis of the resulting hyperspectral micrograph data was aided by the development of an unsupervised machine learning (ML) algorithm that iterates on existing methods to segment the 3D micrographic datasets based on the similarity of mass spectra. The results showed that the FIB-ToF-SIMS instrument was potentially capable of spatially resolving closed fission gas bubbles in 3D by continued ion sputtering of the analyzed volume. Additionally, the ML algorithm proved useful in revealing the chemical segregation of light fission products (those with an atomic mass between approximately 85–105 amu, such as ruthenium and rhodium) plus matrix zirconium, heavy fission products (those with an atomic mass between approximately 135–150 amu, such as the lanthanides) and uranium. Future studies are planned to conduct FIB-ToF-SIMS analysis on more irradiated U-Zr samples to study the constituent redistribution.

11 - NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2025

Influence of post deposition annealing on the microstructural evolution and tensile behavior of austenitic stainless-steel alloy 709 made by laser powder bed fusion

Structural materials used in the next generation nuclear reactors or other advanced energy systems are often required to withstand higher operating temperatures for a longer service life. Alloy 709 (A709), a Nb-containing and N-stabilized Fe-25Ni-20Cr austenitic stainless steel, has been recommended for high-temperature reactor constructions due to the better performance over the baseline Type 316H stainless steel. Here, in the current manuscript, for the first time, the microstructure evolution and tensile behavior of an A709 made by laser powder bed fusion (LPBF) is discussed. The as deposited and heat treated LPBF alloys are compared with a reference wrought alloy. Owing to the chemical segregation and a higher number of dislocations, the LPBF materials show a significantly higher density of precipitates formed during high temperature treatments when compared to the wrought samples. This is reflected when looking at the tensile properties, both at room and elevated temperatures, where LPBF samples show higher strengths compared to wrought materials.

36 MATERIALS SCIENCE↗
NASA NTRS1986

Crystal growth of device quality GaAs in space

It was established that the findings on elemental semiconductors Ge and Si regarding crystal growth, segregation, chemical composition, defect interactions, and materials properties-electronic properties relationships are not necessarily applicable to GaAs (and to other semiconductor compounds). In many instances totally unexpected relationships were found to prevail. It was further established that in compound semiconductors with a volatile constituent, control of stoichiometry is far more critical than any other crystal growth parameter. It was also shown that, due to suppression of nonstoichiometric fluctuations, the advantages of space for growth of semiconductor compounds extend far beyond those observed in elemental semiconductors. A novel configuration was discovered for partial confinement of GaAs melt in space which overcomes the two major problems associated with growth of semiconductors in total confinement. They are volume expansion during solidification and control of pressure of the volatile constituent. These problems are discussed in detail.

Gatos, H. C.↗
NASA NTRS1988

The theory of gamma-ray emergence in supernova 1987A

It was anticipated that the decay of Co-56 to Fe-56 in SN1987A would give rise to detectable gamma-ray emission at 847 and 1238 keV with a peak flux of 0.001 photon/sq cm/s about one year after the explosion. Both these lines were detected in August, with a strength within a factor of two of 0.001 photon/sq cm/s, but about six months earlier than predicted. It is shown here that the early emergence of gamma-rays can be accounted for in a 'mixed' model in which an approximately isotropic process destroys chemical segregation with respect to radial mass coordinate and velocity.

Pinto, Philip A.↗
NASA NTRS1988

Rapid solidification research at the NASA Lewis Research Center

This paper describes the research program initiated at the NASA Lewis Research Center for the study of rapid solidification of high temperature materials, with the major purpose for the development of advanced high-temperature and heat-flux materials for aircraft and aerosphace applications. Particular attention is given to the development of three alloys: Ni-aluminides, Nb-alloys, and Cu-alloys. Rapid solidification processing yielded alloys with novel microstructures, very fine grain sizes, reduced chemical segregation, and metastable extended solid solutions.

Locci, Ivan E.↗
NASA NTRS1997

Numerical Studies of Phase Transition Phenomena in Microgravity

This work was aimed at developing and applying a new methodology for the efficient and accurate computation of problems involving several phases of matter. In particular, solidification processes typically involve melt/solid and sometimes melt//gas interfaces, whose location and shape is unknown a priori. This class of problems is called the free or moving boundary problem, and the numerical approaches for its solution to date are inaccurate, inefficient, and can not be readily extended to multi-dimensions or to time dependent phenomenon. Ongoing research on crystal growth at NASA and other institutions falls into the category of free boundary problems. It is exactly the accurate determination of the process dynamics and the shape and location of the interface between the phases which is responsible for the ultimate chemical segregation and the mechanical properties in the solid. This work developed the Triad Field Formalism approach for the computation of general multi-dimensional and time dependent free boundary problems. The particular subject addressed is solidification phenomena. All the relevant boundary conditions on the developing interface were exactly resolved. Several computer programs were developed during the course of this research, enabling us to determine for the first time the interplay among the various fields operating in tandem to produce the phenomena observed during solidification processes in weld pools and during crystal growth.

Source record↗
NASA NTRS2026

Evaluation of Superalloy 718 Additively Manufactured Lattice Blocks

Lattice block structures made up of high temperature superalloys could offer advantages in density, efficiency, and tailored properties. Three candidate lattice designs were screened through additive manufacturing of superalloy 718. Laser powder bed fusion was applied with 718 powder to produce lattice blocks for three-dimensional octahedral unit cell designs of three heights. As-designed versus additively manufactured 718 lattices were compared, including structural dimensions, densities, defects, grain structures, crystallographic texture, and surface residual stresses. Manufactured lattice I diverged the most from its design, with both corner and center nodes merged into continuous columns. Manufactured lattice III came closest to its design, though the actual nodes and struts were still larger in cross section than in the design. Only modest grain coarsening and negligible chemical segregation were observed for all three designs, suggesting uniform thermo-physical and mechanical properties are possible. Significant tensile residual stresses were present at the surface of the manufactured blocks, with highest stresses in the building direction. Current findings indicate this concept could produce useful superalloy structures for high-temperature-capable static components requiring tailored density, and thermo-physical/mechanical properties.

super alloys↗
DOE OSTI2026

Chemical complexity suppresses interstitial solute segregation to screw dislocation cores in the bcc NbTaTiHfZr high-entropy alloy

Recent reports suggest that interstitial solute additions to body-centered cubic (bcc) high-entropy alloys (HEAs) may enhance their mechanical properties. However, details of interactions between interstitial atoms and dislocations in these HEAs remain incompletely understood. Using first-principles calculations, we examine the energetics of C, N, and O interstitial solutes in elemental bcc metals and NbTaTiHfZr, focusing on their segregation in screw dislocation cores. We examine two types of core sites and show that the low-energy configuration and associated segregation energy depend on the transition metal group. In NbTaTiHfZr, we find that chemical complexity substantially suppresses interstitial segregation in dislocation cores, as fluctuations in bulk solute energies induce energetically favorable sites that disfavor segregation to core sites. Local chemical order further enhances this effect by promoting solute clustering away from dislocation cores. These findings reveal fundamental differences between the behavior of interstitial atoms in elemental metals and HEAs, with implications for high-temperature plasticity and dynamic strain aging.

Body-centered cubic transition metals↗
DOE OSTI2025

Multiscale and Machine Learning Modeling for Process-informed Microstructure Prediction in Additively Manufactured Materials using MALAMUTE

The Advanced Materials and Manufacturing Technologies (AMMT) program under the Department of Energy Office of Nuclear Energy aims to develop and qualify additively manufactured materials for nuclear applications. One key challenge to this is the microstructural variability observed in the additively manufactured products and their impact on the properties and performance of the material in extreme environments. AMMT is using a combination of high-throughput experimental and modeling techniques to accelerate qualification. Conventionally, in-situ and ex-situ characterizations and testing are performed to correlate different aspects of the additive manufacturing process to the final product and its performance. However, adopting a trial-and-error approach to experimentally evaluate the vast range of process parameters required to capture microstructural variability is cost-prohibitive. Modeling and simulation provide a comparatively inexpensive way to understand and correlate the microstructural evolution to the processing conditions. The modeling and simulation work-packages within the AMMT program aims to use physics-based and machine learning models to develop a digital twin for additive manufacturing that can correlate the process conditions to the final product and establish a process-structure-property-performance (PSPP) correlation. The melting and subsequent solidification that occurs during the additive process is a complex phenomenon that requires multiscale multiphysics analysis. This work package focuses on understanding the role of process variabilities on the unique microstructural characteristics of additively manufactured materials. Microstructural features at the subgrain level, such as compositional micro-heterogeneity and dislocation cells, are of particular interest here since they can influence the creep properties and radiation performance. Idaho National Laboratory’s Multiphysics Object-Oriented Simulation Environment (MOOSE), specifically the MOOSE Application Library for Advanced Manufacturing UTilitiEs (MALAMUTE) software, provides an ideal platform for developing the multiphysics multiscale model to explore the intricacies of the microstructural evolution during the AM processes within a single framework. Furthermore, given that such full-fidelity simulations can be computationally intensive, reduced order models are necessary to explore the PSPP space for additively manufactured materials in an efficient, reliable, and cost-effective way. This work focuses on capturing the microstructural variabilities at the subgrain level that are often missing in the part-scale models. In fiscal year 2025, we significantly advanced upon our work in the last fiscal year, in terms of the predictive capabilities of the physics-based and ML models, by adding the capabilities to capture subgrain-level micro-segregation during solidification using phase-field model and to predict the time-dependent dynamics of the AM process through the MOGPAR model. The alloy solidification model in MOOSE incorporates the thermodynamic properties and free energy relevant to 316 stainless steel. The model demonstrates the Cr and Ni segregation that occurs during solidification, including that the rate of solidification. The microstructural evolution model is connected to the process conditions via the surrogate model developed in this work. This enables predictions of the final microstructure in conjunctions with the manufacturing process. This work supports AMMT's rapid qualification goals by laying the foundation for an efficient and cost-effective model establishing the PSPP correlation for AM. The generated microstructures and predicted micro-segregation can be used by other work packages under AMMT to evaluate the properties and environmental response of the material at the mesoscale. Thus, this work helps to identify the key microstructural features at the subgrain level that are significant in property and performance predictions of additively manufactured components. This work will also provide inputs to the large-scale process variability models to reevaluate and validate assumptions and simplifications made in the part-scale models. Furthermore, through active learning this work can help identify the data need from both modeling and experimental sides for development of a robust digital twin for additive manufacturing and accelerate the AMMT's qualification efforts.

36 - MATERIALS SCIENCE↗
DOE OSTI2026

Effect of 316 stainless steel powder processing conditions on microstructure

One parameter that has both economic and performance effects in the manufacturing of steel parts is the powder feedstock used. 316 L steel powder can be produced through water atomization or gas atomization, where both the powder size and the atomization process determine the cost of powder feedstock. Gas atomized powder is spherical and has a lower oxygen content than water atomized powder, making it the preferred choice for performance, but comes at a higher financial cost. Here, in this study, various 316 L powder batches are characterized to understand physical properties and microstructural variations. Density and flowability were determined using gas pycnometry and Hall flow tests. Powder morphology and porosity were qualitatively analyzed via optical microscopy and scanning electron microscopy, Finally, transmission electron microscopy was used to determine changes in phases present. Spherical gas atomized powder of 30–100 μm contained Mn$-$Si rich oxides both on the surface and within the matrix. Meanwhile, irregular water atomized powder 30 μm in diameter contained silicon oxides without manganese. All powder particles contained a nickel rich cellular structure which was shown to support the formation of additional phases. While literature has observed general microstructural features across 316 L powder particles, transmission electron microscopy (TEM) in this study has identified variations in precipitation and cell structures. Information regarding morphology, flowability, density, and phase distributions can be applied to understand variations in part consolidation, which will in turn show which powder aspects are significant for production.

Chemical segregation↗
NASA NTRS2013

Assessing Habitability: Lessons from the Phoenix Mission

The Phoenix mission's key objective was to search for a habitable zone. The Phoenix lander carried a robotic arm with digging scoop to collect soil and icy material for analysis with an instrument payload that included volatile mineral and organic analysis(3) and soil ionic chemistry analysis (4). Results from Phoenix along with theoretical modeling and other previous mission results were used to evaluate the habitability of the landing site by considering four factors that characterize the environments ability to support life as we know it: the presence of liquid water, the presence of an energy source to support metabolism, the presence of nutrients containing the fundamental building blocks of life, and the absence of environmental conditions that are toxic to or preclude life. Phoenix observational evidence for the presence of liquid water (past or present) includes clean segregated ice, chemical etching of soil grains, calcite minerals in the soil and variable concentrations of soluble salts5. The maximum surface temperature measured was 260K so unfrozen water can form only in adsorbed films or saline brines but warmer climates occur cyclically on geologically short time scales due to variations in orbital parameters. During high obliquity periods, temperatures allowing metabolism extend nearly a meter into the subsurface. Phoenix discovered ~1%w/w perchlorate salt in the soil, a chemical energy source utilized by a wide range of microbes. Nutrient sources including C, H, N, O, P and S compounds are supplied by known atmospheric sources or global dust. Environmental conditions are within growth tolerance for terrestrial microbes. Summer daytime temperatures are sufficient for metabolic activity, the pH is 7.8 and is well buffered and the projected water activity of a wet soil will allow growth. In summary, martian permafrost in the north polar region is a viable location for modern life. Stoker et al. presented a formalism for comparing the habitability of various regions visited to date on Mars that involved computing a habitability probability, defined as the product of probabilities for the presence of liquid water (P(sub lw)), energy (P(sub e)), nutrients (P(sub ch)), and a benign environment (P(sub b)). Using this formalism, they argued that the Phoenix site was the most habitable of any site visited to date by landed missions and warranted a follow up mission to search for modern evidence of life. This paper will review that conclusion in view of more recent information from the Mars Exploration Rovers and Mars Science Lander missions.

Stoker, Carol R.↗