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At least 127 records · Page 7
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Doping Effects on the Ductility of a Lightweight Refractory High-Entropy Alloy: Grain Boundary and Bulk Lattice Aspects

Doping elements in small amounts often segregate to grain boundaries (GBs) in alloys and can significantly impact mechanical properties and performance. Refractory high-entropy alloys (RHEAs) are known for their poor ductility, especially at low temperatures. Promoting GB cohesion through segregation can be an effective approach to mitigate embrittlement. Here, in this study, first-principles density functional theory (DFT) calculations were performed to examine the effects of important interstitial dopants (O, B, C, and N) and substitutional dopants (Cr, Y, La, and Ce) on the Σ5(310) [001] tilt GB of a lightweight RHEA Nb 32.5 Ti 27.5 Mo 22.5 Ta 12.5 Hf 2.5 Zr 2.5 . The DFT calculations reveal that certain dopants, such as B, C, Cr, N, and Y, exhibit favorable GB strengthening effects by improving bonding interactions with the bulk alloy. The impact of doping on the ductility parameter of the bulk lattice, defined as the ratio of surface energy to unstable stacking fault energy for the {110} <111> slip system, was also studied; and the results show that doping reduces the intrinsic ductility of the alloy, decreasing the D-parameter from 2.90 to 2.55, depending on the specific dopant. The present findings provide a foundational understanding at atomic level of the effect of representative dopants on mechanical properties of RHEAs and can be used to guide future alloy design for improved mechanical properties.

deformation charge density↗
DOE OSTI2021

Grain boundary relaxation in doped nano-grained aluminum

Here, simulation studies are done to understand the role of dopants that segregate preferentially to grain boundaries on the stability of nanocrystalline aluminum. A dopant design framework based on thermodynamic principles, is used to identify the specific dopant type with the highest potential to segregate to grain boundaries in nanocrystalline aluminum. Various elements are evaluated as potential dopants and magnesium is identified to have the highest tendency to segregate to grain boundaries and release the excess free energyleading to the relaxation of the grain boundaries. A systematic combination of atomic structure analysis is then done to correlate grain boundary relaxation and the mechanical response of the magnesium-doped nanocrystalline aluminum at ambient temperature. The atomistic simulations reveal that the preferential partitioning of magnesium dopants to the grain boundaries reduces the excess volume within this region which stabilizes the nanostructure. At low contents, the magnesium dopants are observed initially partition to the grain boundaries, but once saturation of the grain boundaries is reached, excess dopants are accommodated in the crystalline interiors. It is found that the addition of the magnesium dopants even in the dilute limit, enhances the strength of the nanocrystalline aluminum. The formation of large, disordered GBs in doped nanocrystalline aluminum under tensile load allowed it to accommodate the deformation and prohibit crack growth.

36 MATERIALS SCIENCE↗
NASA NTRS2018

Distribution of Alkalis (Na, Cs, Rb) Between Silicate and Sulfide: Implications for Planetary Volatile Depletion

The abundances of volatile elements in the Earth's mantle are correlated with their temperatures of condensation. This depletion can be due to either incomplete condensation of the elements during the nebula condensation or evaporation processes during planetary growth. Elements that have affinities with metals (siderophile) and sulfides (chalcophile) are additionally depleted due to their segregation into the core. Therefore, study of lithophile elements could be useful to isolate processes of volatilization and their effect on the abundance of the elements in the Earth's mantle. However, the correlation of these lithophile elements including alkali elements, with their temperatures of condensation shows a significant scatter, which is difficult to reconcile with a depletion by vaporization or incomplete condensation alone.

Boujibar, A.↗
DOE OSTI2024

Effect of microalloying additions on microstructural evolution and thermal stability in cast Al-Ni alloys

Enhancement of thermal stability in Al-Ni alloys through microalloying with slow-diffusing elements, specifically Zr, has been previously reported which is attributed to Zr segregation at the Al/Al 3 Ni interface. In this study, we explore the influence of microalloying Al-Ni alloys with Zr, Ti, V, and Fe on microstructural evolution, hardness, and electrical and thermal conductivity across a range of heat-treatment temperatures from 300 to 450 °C. The distribution of microalloying elements and precipitates after heat treatment is characterized using atom probe tomography (APT). Our investigation confirms Zr segregation to the Al/Al 3 Ni interface, while similar interfacial segregation is absent with the addition of Ti, V, and Fe. Additionally, our analysis of the Al 3 Ni microfiber morphology reveals that their coarsening and spheroidization rates are similar with and without interfacial segregation; thus, retaining the fiber reinforcement through interfacial segregation of slow diffusing elements may not be an effective strategy. Precipitation of L1 2 nanoparticles was found to be the dominant mechanism affecting enhanced hardness and electrical conductivity in Al-Ni-Zr alloys, attributed to precipitation strengthening and solute depletion, respectively. Similar precipitation was not observed for additions of Ti, V, and Fe following heat treatment. We provide a thermodynamic explanation for this limitation. Furthermore, the findings of this study suggest that an effective approach for designing Al-Ni alloys should involve prioritizing microalloying elements to maximize L1 2 precipitation and minimize solute content in the FCC-Al matrix post heat treatment, rather than focusing on Al/Al3Ni interfacial segregation.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Exploring the S-process History in the Galactic Disk: Cerium Abundances and Gradients in Open Clusters from the OCCAM/APOGEE Sample

The APOGEE Open Cluster Chemical Abundances and Mapping survey is used to probe the chemical evolution of the s-process element cerium in the Galactic disk. Cerium abundances were derived from measurements of Ce ii lines in the APOGEE spectra using the Brussels Automatic Code for Characterizing High Accuracy Spectra in 218 stars belonging to 42 open clusters. Our results indicate that, in general, for ages < 4 Gyr, younger open clusters have higher [Ce/Fe] and [Ce/α-element] ratios than older clusters. In addition, metallicity segregates open clusters in the [Ce/X]–age plane (where X can be H, Fe, or the α-elements O, Mg, Si, or Ca). These metallicity-dependent relations result in [Ce/Fe] and [Ce/α] ratios with ages that are not universal clocks. Radial gradients of [Ce/H] and [Ce/Fe] ratios in open clusters, binned by age, were derived for the first time, with d[Ce/H]/dR GC being negative, while d[Ce/Fe]/dR GC is positive. [Ce/H] and [Ce/Fe] gradients are approximately constant over time, with the [Ce/Fe] gradient becoming slightly steeper, changing by ~+0.009 dex kpc -1 Gyr -1 . Both the [Ce/H] and [Ce/Fe] gradients are shifted to lower values of [Ce/H] and [Ce/Fe] for older open clusters. The chemical pattern of Ce in open clusters across the Galactic disk is discussed within the context of s-process yields from asymptotic giant branch (AGB) stars, gigayear time delays in Ce enrichment of the interstellar medium, and the strong dependence of Ce nucleosynthesis on the metallicity of its AGB stellar sources.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS2005

Influence of Silicate Melt Composition on Metal/Silicate Partitioning of W, Ge, Ga and Ni

The depletion of the siderophile elements in the Earth's upper mantle relative to the chondritic meteorites is a geochemical imprint of core segregation. Therefore, metal/silicate partition coefficients (Dm/s) for siderophile elements are essential to investigations of core formation when used in conjunction with the pattern of elemental abundances in the Earth's mantle. The partitioning of siderophile elements is controlled by temperature, pressure, oxygen fugacity, and by the compositions of the metal and silicate phases. Several recent studies have shown the importance of silicate melt composition on the partitioning of siderophile elements between silicate and metallic liquids. It has been demonstrated that many elements display increased solubility in less polymerized (mafic) melts. However, the importance of silicate melt composition was believed to be minor compared to the influence of oxygen fugacity until studies showed that melt composition is an important factor at high pressures and temperatures. It was found that melt composition is also important for partitioning of high valency siderophile elements. Atmospheric experiments were conducted, varying only silicate melt composition, to assess the importance of silicate melt composition for the partitioning of W, Co and Ga and found that the valence of the dissolving species plays an important role in determining the effect of composition on solubility. In this study, we extend the data set to higher pressures and investigate the role of silicate melt composition on the partitioning of the siderophile elements W, Ge, Ga and Ni between metallic and silicate liquid.

Singletary, S. J.↗
DOE OSTI2025

Designing for cooperative grain boundary segregation in multicomponent alloys

Tailoring the nanoscale distribution of chemical species at grain boundaries is a powerful method to dramatically influence the properties of polycrystalline materials. However, classical approaches to the problem have tacitly assumed that only competition is possible between solute species. In this paper, we show that solute elements can cooperate in the way they segregate to grain boundaries: In properly targeted alloys, the different chemical species cooperate to each fill complementary grain boundary sites disfavored by the other. By developing a theoretical “spectral” approach to this problem based on quantum-accurate grain boundary site distributions, we show how grain boundaries can be cooperatively alloyed, whether by depletion or enrichment. We provide machine-learned cosegregation information for over 700 ternary aluminum-based alloys and experimentally validate the concept in one ternary alloy where cosegregation is not expected by prior models but is expected based on the cooperative model.

grain boundaries↗
DOE OSTI2020

Equilibrium solute segregation to matrix- θ' precipitate interfaces in Al-Cu alloys from first principles

Particular combinations of solute atoms segregated to the interface of the Al and θ ' - Al 2 Cu in Al-Cu alloys can help stabilize θ ' precipitates at high temperatures. Stabilization of such precipitates is determined by a combination of thermodynamics (including driving forces for coarsening and transformation and solute segregation tendencies) and kinetic effects (including solute diffusion and interfacial mobility in the presence of interfacial solute segregation). For some alloys such as recent Al-Cu-based alloys, multiple solutes segregate in significant quantities to interfaces, and solute-solute interactions at the interface are important, with multiple types of solutes competing for similar interfacial sites. To treat this situation, we develop and apply a statistical mechanics approach to calculate the temperature-dependent equilibrium solute atoms distribution near the coherent and semicoherent interfaces between the Al matrix and the θ ' - Al 2 Cu precipitates. The developed approach is applied to the investigation of Si, Mn, and Zr segregation at the interface, as particular combinations of these elements affect the thermal stability of the θ ' precipitates. We demonstrate that because Si and Mn atoms segregate on the same semicoherent interface, the presence of Si reduces the concentration of Mn solutes at the interface. Si atoms preferably occupy the first layer of the interface and compete with Mn atoms for one type of particular sites in the layer. Mn atoms preferably occupy the second layer of the semicoherent interface, and the Mn-Mn interaction plays an important role in their distribution. Zr atoms mostly segregate on one of the two nonequivalent sites of the second layer of the coherent interface. Due to symmetry properties of the coherent interface, the calculations show that the segregation Zr of atoms to this interface will likely lead to the formation of L 1 2 ordered Al 3 Zr layer.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1979

Growth of silicon carbide crystals on a seed while pulling silicon crystals from a melt

A saturated solution of silicon and an element such as carbon having a segregation coefficient less than unity is formed by placing a solid piece of carbon in a body of molten silicon having a temperature differential decreasing toward the surface. A silicon carbide seed crystal is disposed on a holder beneath the surface of the molten silicon. As a rod or ribbon of silicon is slowly pulled from the melt, a supersaturated solution of carbon in silicon is formed in the vicinity of the seed crystal. Excess carbon is emitted from the solution in the form of silicon carbide which crystallizes on the seed crystal held in the cool region of the melt.

Ciszek, T. F.↗
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

Experimental characterization and atomistic simulation of grain boundary segregation in Mg-Y alloys

As a rare earth solute element in Mg alloys, Y has the beneficial effects of increasing both the strength and the ductility as well as weakening the crystallographic texture. To achieve a more fundamental understanding on how Y addition affects the microstructural evolution and mechanical properties, the Y segregation behavior at grain boundaries was investigated in Mg-1wt.%Y and Mg-7wt.%Y alloys at different conditions. The segregation intensity and its dependence on the grain boundary misorientation angle were experimentally characterized and computationally predicted. Strong segregation at grain boundaries was observed in both low and high Y-containing alloys. Y segregation was found to remain in alloy Mg-7Y after high-temperature annealing heat treatment at 540 °C. No direct correlation between the Y segregation intensity and the grain boundary misorientation angle could be established based on either the experimental characterization or the atomistic simulation with a spectral model. We thus conclude that grain boundary segregation of Y is independent of grain boundary misorientation angle.

Grain boundary↗
NASA NTRS1988

Effect of vertical magnetic field on convection and segregation in vertical Bridgman crystal growth

A previous finite-element analysis of vertical Bridgman growth for dilute and nondilute alloys is extended to include the effect of a vertically-aligned magnetic field in the limit of zero magnetic Reynolds number. Calculations are presented for growth of a dilute gallium-germanium alloy in a vertically stabilized Bridgman-Stockbarger system and in a furnace with a uniform temperature gradient imposed along the ampoule. Steady cellular convection driven by radial temperature gradients causes good axial and radial mixing in both systems without a magnetic field. A weak magnetic field decreases the intensity of convection and the effectiveness of solute mixing. The radial nonuniformity is greatest for an intermediate field strength. Stronger fields suppress flow recirculation completely, and lead to uniform solute segregation across the crystal and to diffusion-controlled axial segregation.

Kim, Do Hyun↗
NASA NTRS2014

Core-Mantle Partitioning of Volatile Elements and the Origin of Volatile Elements in Earth and Moon

Depletions of siderophile elements in mantles have placed constraints on the conditions on core segregation and differentiation in bodies such as Earth, Earth's Moon, Mars, and asteroid 4 Vesta. Among the siderophile elements there are a sub-set that are also volatile (volatile siderophile elements or VSE; Ga, Ge, In, As, Sb, Sn, Bi, Zn, Cu, Cd), and thus can help to constrain the origin of volatile elements in these bodies, and in particular the Earth and Moon. One of the fundamental observations of the geochemistry of the Moon is the overall depletion of volatile elements relative to the Earth, but a satisfactory explanation has remained elusive. Hypotheses for Earth include addition during accretion and core formation and mobilized into the metallic core, multiple stage origin, or addition after the core formed. Any explanation for volatile elements in the Earth's mantle must also be linked to an explanation of these elements in the lunar mantle. New metal-silicate partitioning data will be applied to the origin of volatile elements in both the Earth and Moon, and will evaluate theories for exogenous versus endogenous origin of volatile elements.

Righter, K.↗
DOE OSTI2025

Measurement and analysis of the Doppler broadened energy spectra of gamma radiation originating from the annihilation of positrons incident on clean and adsorbate-covered surfaces

We present measurements and theoretical modeling demonstrating the capability of coincidence Doppler broadened (CDB) annihilation gamma spectroscopy to provide element-specific information from the topmost atomic layer of surfaces. Our measurements show that the energy spectra of Doppler-shifted annihilation gamma photons emitted following the annihilation of positrons from the topmost atomic layers of clean and adsorbate covered surfaces of gold (Au), silver (Ag) and copper (Cu) differ significantly. The shape of the Doppler-broadened gamma spectrum, as analyzed using ratio curves, indicates that the elemental composition of the surface can still be identified despite contributions from positronium annihilation and a significant reduction in core electron annihilation. We estimate the chemical composition of the various probed surfaces by modeling the ratios of the measured Doppler spectra with respect to the Doppler spectra from a clean Cu surface using a linear combination of calculated ratio curves. The fitting of the experimental ratio curves was used to obtain an estimate of the elemental composition of Cu surfaces with sulfur segregation, oxygen adsorption, a thin film of Selenium (Se), and a single layer of graphene (SLG). A similar analysis was performed on the Ag surface with environmental adsorbates, the same surface after argon ion sputtering, as well as a sputter cleaned Au surface. The surface compositions obtained from the analysis of the CDB data were compared to the compositions obtained using positron annihilation induced Auger electron spectroscopy (PAES). Our results show that CDB can detect, identify, and quantify, sub-monolayer adsorbates and a single atomic layer deposited on metal substrates.

Lotfimarangloo, Sima [Univ. of Texas, Arlington, T↗
NASA NTRS1982

Fluid flow in crystallization processes

Investigations of the interactions of heat, mass, and momentum transport in crystal growth from the melt are described. Studies of the mall-scale floating zone process and on a prototype of the vertical Bridgman growth system were emphasized. In both systems detailed numerical calculations are used to dissect the interplay between fluid convection and dopant segregation. These calculations are based on finite element techniques that make feasible the complete solution of solidification problems which include convection. Other numerical methods were developed for solving thermal models of crystal growth processes with melt/gas menisci and for simulating the microscale instabilities in solidification interfaces.

Brown, R. A.↗
DOE OSTI2023

Computational modeling of grain boundary segregation: A review

Nearly all metals, alloys, ceramics, and their associated composites are polycrystalline in nature, with grain boundaries that separate well-defined crystalline regions that influence materials properties. In all but the most pure elemental systems, intentional solutes or impurities are present and can segregate to, or less commonly away from, the grain boundaries, in turn influencing boundary behavior, their stability, and associated materials properties. In some cases, grain-boundary segregation can also trigger “phase-like” structural transitions that dramatically alter the essential nature of the boundary. With the development of advanced electron microscopy techniques, researchers can directly observe grain-boundary structures and segregation with atomic precision. Despite such spatial resolution, the underlying mechanisms governing grain-boundary segregation remain difficult to characterize. As a result, computational modeling techniques such as density functional theory, molecular dynamics, mesoscale phase-field, continuum defect theory, and others are important complementary tools to experimental observations for studying grain-boundary segregation behavior. In conclusion, these computational methods offer the ability to explore the underlying formation mechanisms of grain-boundary segregation, elucidate complex segregation behavior, and provide insights into solutions to effectively controlling microstructure.

36 MATERIALS SCIENCE↗
NASA NTRS1983

Radial segregation induced by natural convection and melt/solid interface shape in vertical Bridgman growth

The roles of natural convection in the melt and the shape of the melt/solid interface on radial dopant segregation are analyzed for a prototype of vertical Bridgman crystal growth system by finite element methods that solve simultaneously for the velocity field in the melt, the shape of the solidification isotherm, and the temperature distribution in both phases. Results are presented for crystal and melt with thermophysical properties similar to those of gallium-doped germanium in Bridgman configurations with melt below (thermally destabilizing) and above (stabilizing) the crystal. Steady axisymmetric flow are classified according to Rayleigh number as either being nearly the growth velocity, having a weak cellular structure or having large amplitude cellular convention. The flows in the two Bridgman configurations are driven by different temperature gradients and are in opposite directions. Finite element calculations for the transport of a dilute dopant by these flow fields reveal radial segregation levels as large as sixty percent of the mean concentration. Segregation is found most severe at an intermediate value of Rayleigh number above which the dopant distribution along the interface levels as the intensity of the flow increases.

Chang, C. J.↗
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.↗