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Results for “BINARY ALLOY SYSTEMS”

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All sources NASA NTRS DOE OSTI

DOE OSTI2017

An informatics guided classification of miscible and immiscible binary alloy systems

The classification of miscible and immiscible systems of binary alloys plays a critical role in the design of multicomponent alloys. By mining data from hundreds of experimental phase diagrams, and thousands of thermodynamic data sets from experiments and high-throughput first-principles (HTFP) calculations, we have obtained a comprehensive classification of alloying behavior for 813 binary alloy systems consisting of transition and lanthanide metals. Among several physics-based descriptors, the slightly modified Pettifor chemical scale provides a unique two-dimensional map that divides the miscible and immiscible systems into distinctly clustered regions. Based on an artificial neural network algorithm and elemental similarity, the miscibility of the unknown systems is further predicted and a complete miscibility map is thus obtained. Impressively, the classification by the miscibility map yields a robust validation on the capability of the well-known Miedema’s theory (95% agreement) and shows good agreement with the HTFP method (90% agreement). Our results demonstrate that a state-of-the-art physics-guided data mining can provide an efficient pathway for knowledge discovery in the next generation of materials design.

36 MATERIALS SCIENCE↗

NASA NTRS1980

Single-, two-, and three-phase binary-alloy systems

Series of three computer programs solves one-dimensional transient diffusion problems in single-and multiphase binary-alloy systems. Accurate understanding of diffusion process in binary-alloy system is important for development of metal matrix composites, some protective coatings, and thin-film technology.

Tenney, D. R.↗

NASA NTRS1978

Geometric relationships for homogenization in single-phase binary alloy systems

A semiempirical relationship is presented which describes the extent of interaction between constituents in single-phase binary alloy systems having planar, cylindrical, or spherical interfaces. This relationship makes possible a quick estimate of the extent of interaction without lengthy numerical calculations. It includes two parameters which are functions of mean concentration and interface geometry. Experimental data for the copper-nickel system are included to demonstrate the usefulness of this relationship.

Unnam, J.↗

NASA NTRS1979

An empirical relationship for homogenization in single-phase binary alloy systems

A semiempirical formula is developed for describing the extent of interaction between constituents in single-phase binary alloy systems with planar, cylindrical, or spherical interfaces. The formula contains two parameters that are functions of mean concentration and interface geometry of the couple. The empirical solution is simple, easy to use, and does not involve sequential calculations, thereby allowing quick estimation of the extent of interactions without lengthy calculations. Results obtained with this formula are in good agreement with those from a finite-difference analysis.

Unnam, J.↗

NASA NTRS1978

Effect of concentration dependence of the diffusion coefficient on homogenization kinetics in multiphase binary alloy systems

Diffusion calculations were performed to establish the conditions under which concentration dependence of the diffusion coefficient was important in single, two, and three phase binary alloy systems. Finite-difference solutions were obtained for each type of system using diffusion coefficient variations typical of those observed in real alloy systems. Solutions were also obtained using average diffusion coefficients determined by taking a logarithmic average of each diffusion coefficient variation considered. The constant diffusion coefficient solutions were used as reference in assessing diffusion coefficient variation effects. Calculations were performed for planar, cylindrical, and spherical geometries in order to compare the effect of diffusion coefficient variations with the effect of interface geometries. In most of the cases considered, the diffusion coefficient of the major-alloy phase was the key parameter that controlled the kinetics of interdiffusion.

Tenney, D. R.↗

DOE OSTI2022

The effects of dose, dose rate, and irradiation type and their equivalence on radiation-induced segregation in binary alloy systems via phase-field simulations

Radiation-induced segregation is a phenomenon commonly observed in many alloys which consists of the redistribution of elements (solute or interstitial impurities) under irradiation. The onset and development of radiation-induced segregation can only occur when a sufficient flux of defects is sustained and defect sinks are present. Irradiation dose, dose rate, and particle types all affect defect flux. In this work, we employ a phase-field model to examine the effects of dose, dose rate, and type of incident particles on radiation-induced segregation behavior in a model binary alloy. The phase-field model takes into account the formation and evolution of point defects as well as defect clusters, the diffusion and clustering of alloy species, the presence of additional extrinsic defect sinks in the form of dislocations, and two different methods of radiation-damage insertion, which are intended to simulate either light-ion/electron irradiation via Frenkel pairs or heavy-ion irradiation in the form of cascades. Our results show a dose-rate and particle-type dependence on the amount of solute segregation. We show that the material systems exposed to higher dose rates are less subjected to solute segregation at equivalent doses. We also show that such dose-rate-dependence behavior is due to a delay of the incubation dose at which radiation-induced segregation effectively starts. Particle type and the presence of dislocations can accentuate this behavior. Our model predictions correlate with many experimental observations made over the years on radiation-induced segregation providing credence to the simulation results. The methodology presented in this study allows for a first-order prediction of the dose rate at which proxy irradiation experiments could be performed to approximate radiation-induced segregation behaviors seen in targeted irradiation conditions.

36 MATERIALS SCIENCE↗

NASA NTRS1978

Numerical analyses for treating diffusion in single-, two- and three-phase binary alloy systems

Numerical solutions were applicable for planar, cylindrical, or spherical geometries with any diffusion-zone size and any continuous variation of the diffusion coefficient with concentration. Special techniques were included in the analyses to account for differences in molal volumes, initiation and growth of an intermediate phase, disappearance of a phase, and the presence of an initial composition profile in the specimen. A major improvement in solution accuracy was achieved in the two phase analysis by employing a mass conservation criterion to establish the location of the interface rather than the conventional interface-flux-balance criterion. In the three phase analysis, computation time was minimized without sacrificing solution accuracy by treating the three phase problem as a two phase problem when the thickness of the intermediate phase was less than a preset small value. Three computer codes were developed to perform these analyses.

Tenney, D. R.↗

DOE OSTI2023

Revisiting Wagner’s Criteria to Predict Establishment and Retention of Alumina Scales on Ternary NiCrAl Alloys

Despite the advent of numerical modeling approaches and high-performance computing infrastructure, the design and development of corrosion-resistant high temperature alloys (> 500 °C) continue to be largely empirical and typically involve extensive experimentation. This is mainly due to the lack of a single unified physics-based model that can address the impact of multiple competing factors such as time, environment, alloy composition, microstructure, and geometry. The classical Wagner’s criteria have been foundational to estimate the minimum concentrations required of an oxide-forming element to establish and sustain a protective oxide scale. However, the formulation is primarily limited to lower-order alloy systems (binary alloys) and ignores the time dependence of subsurface compositional changes in the alloy. The lack of key data on the temperature and composition dependence of the solubility and transport of oxidants in multicomponent-multiphase alloys further exacerbates the problem. In the present work, a few of these limitations were addressed using a flux-based approach (FLAP) which tracks the spatiotemporal evolution of the fundamental flux balance between oxygen and the oxide-forming elements to enable the prediction of the formation of an external alumina scale in ternary NiCrAl alloys. In conclusion, the modeling results were validated with the literature findings and additional experimental work conducted in the present work.

36 MATERIALS SCIENCE↗

DOE OSTI2024

First Principles Evaluation of Phase Stability in the In-Sn Binary System

Abstract The In-Sn binary alloy system exhibits several unusual features that challenge crystallographic and thermodynamic expectations. We combine first principles total energy calculation with simple thermodynamic modeling to address two key points. First, we evaluate energies along the Bain path to interpret the discontinuous transition between the phases α-In (Pearson type tI2) and β-In 3 Sn (also Pearson type tI2) that are identical in symmetry. Second, we demonstrate that the solid solution phases β-In 3 Sn and γ-InSn 4 (Pearson type hP1) exist at high temperatures only, and they exhibit eutectoid decompositions at low temperatures.

Chemistry↗

DOE OSTI2024

Design and Development of Stable Nanocrystalline High‐Entropy Alloy: Coupling Self‐Stabilization and Solute Grain Boundary Segregation Effects

Abstract Grain growth is prevalent in nanocrystalline (NC) materials at low homologous temperatures. Solute element addition is used to offset excess energy that drives coarsening at grain boundaries (GBs), albeit mostly for simple binary alloys. This thermodynamic approach is considered complicated in multi‐component alloy systems due to complex pairwise interactions among alloying elements. Guided by empirical and GB‐segregation enthalpy considerations for binary‐alloy systems, a novel alloy design strategy, the “ pseudo‐binary thermodynamic ” approach, for stabilizing NC‐high entropy alloys (HEAs) and other multi‐component‐alloy variants is proposed. Using Al 25 Co 25 Cr 25 Fe 25 as a model‐HEA to validate this approach, Zr, Sc, and Hf, are identified as the preferred solutes that would segregate to HEA‐GBs to stabilize it against growth. Using Zr, NC‐Al 25 Co 25 Cr 25 Fe 25 HEAs with minor additions of Zr are synthesized, followed by annealing up to 1123 K. Using advanced characterization techniques— in situ X‐ray diffraction (XRD), scanning/transmission electron microscopy (S/TEM), and atom probe tomography, nanograin stability due to coupling self‐stabilization and solute‐GB segregation effects is reported in HEAs up to substantially high temperatures. The self‐stabilization effect originates from the preferential GB‐segregation of constituent HEA‐elements that stabilizes NC‐Al 25 Co 25 Cr 25 Fe 25 up to 0.5 T m ( T m –melting temperature). Meanwhile, solute‐GB segregation originates from Zr segregation to NC‐Al 25 Co 25 Cr 25 Fe 25 GBs; this results in further stabilization of the phase and grain‐size (≈14 nm) up to ≈0.58 and ≈0.64 T m , respectively.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2019

Determination of Thermodynamic Properties of Si-B Alloys

This study establishes the thermodynamic properties of the Si-B binary alloy system. The electromotive force (emf) as a function of temperature (823 K to 923 K) was measured using solid-state electrochemical cells, represented as(−) Pt,Ar/{Si∥CaF_2∥} {Si−B(alloy)}/Ar,Pt(+) Using the experimental emf data obtained from the solid-state heterogeneous phase equilibrium, the activities of Si and B in Si-B alloys were calculated. The integral Gibbs energy of mixing (ΔG{sup M}) of alloys were calculated from the activity of Si and B. A large negative deviation from ideality was found for the integral Gibbs energy of mixing (ΔG{sup M}) of the binary Si-B system. From the activities of Si and B, the Gibbs energies of formation (ΔG{sub f}{sup 0}) of phases present were calculated. The ΔG{sub f}{sup 0} of SiB{sub 3}, the most thermodynamically stable phase, was calculated as − 13.13 ± 0.19 kJ/mole-atoms at 923 K. The heterogeneous phases and microstructure after the equilibrium study of the electrode were characterized using XRD, SEM, and EDS analyses.

36 MATERIALS SCIENCE↗

NASA NTRS1981

Effect of zone size on the convergence of exact solutions for diffusion in single phase systems with planar, cylindrical or spherical geometry

Exact solutions for diffusion in single phase binary alloy systems with constant diffusion coefficient and zero-flux boundary condition have been evaluated to establish the optimum zone size of applicability. Planar, cylindrical and spherical interface geometry, and finite, singly infinite, and doubly infinite systems are treated. Two solutions are presented for each geometry, one well suited to short diffusion times, and one to long times. The effect of zone-size on the convergence of these solutions is discussed. A generalized form of the diffusion solution for doubly infinite systems is proposed.

Unnam, J.↗

NASA NTRS1973

Rapid correction of electron microprobe data for multicomponent metallic systems

This paper describes an empirical relation for the correction of electron microprobe data for multicomponent metallic systems. It evaluates the empirical correction parameter, a for each element in a binary alloy system using a modification of Colby's MAGIC III computer program and outlines a simple and quick way of correcting the probe data. This technique has been tested on a number of multicomponent metallic systems and the agreement with the results using theoretical expressions is found to be excellent. Limitations and suitability of this relation are discussed and a model calculation is also presented in the Appendix.

Gupta, K. P.↗

DOE OSTI2021

Analytic Binary Alloy Volume–Concentration Relations and the Deviation from Zen’s Law

Alloys expand or contract as concentrations change, and the resulting relationship between atomic volume and alloy content is an important property of the solid. While a well-known approximation posits that the atomic volume varies linearly with concentration (Zen’s law), the actual variation is more complicated. Here we use the apparent size of the solute (solvent) atom and the elasticity to derive explicit analytical expressions for the atomic volume of binary solid alloys. Two approximations, continuum and terminal, are proposed. Deviations from Zen’s law are studied for 22 binary alloy systems.

36 MATERIALS SCIENCE↗

DOE OSTI2018

Quantum-accurate spectral neighbor analysis potential models for Ni-Mo binary alloys and fcc metals

In recent years, efficient interatomic potentials approaching the accuracy of density functional theory (DFT) calculations have been developed using rigorous atomic descriptors satisfying strict invariances, for example, for translation, rotation, permutation of homonuclear atoms, among others. In this work, we generalize the spectral neighbor analysis potential (SNAP) model to bcc-fcc binary alloy systems. We demonstrate that machine-learned SNAP models can yield significant improvements even over the well-established high-performing embedded atom method (EAM) and modified EAM potentials for fcc Cu and Ni. We also report on the development of a SNAP model for the fcc Ni-bcc Mo binary system by machine learning a carefully constructed large computed data set of elemental and intermetallic compounds. We demonstrate that this binary Ni-Mo SNAP model can achieve excellent agreement with experiments in the prediction of a Ni-Mo phase diagram as well as near-DFT accuracy in the prediction of many key properties, such as elastic constants, formation energies, melting points, etc., across the entire binary composition range. In contrast, the existing Ni-Mo EAM has significant errors in the prediction of the phase diagram and completely fails in binary compounds. Lastly, this paper provides a systematic model development process for multicomponent alloy systems, including an efficient procedure to optimize the hyperparameters in the model fitting, and paves the way for long-time large-scale simulations of such systems.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

NASA NTRS1994

Numerical formulation of composition segregation at curved solid-liquid interface during steady state solidification process

The lateral solute segregation that results from a curved solid-liquid interface shape during steady state unidirectional solidification of a binary alloy system has been studied both analytically and numerically by Coriell, Bosivert, Rehm, and Sekerka. The system under their study is a two dimensional rectangular system. However, most real growth systems are cylindrical systems. Thus, in a previous study, we have followed Coriell etc. formalism and obtained analytical results for lateral solute segregation for an azimuthal symmetric cylindrical binary melt system during steady state solidification process. The solid-liquid interface shape is expressed as a series combination of Bessel functions. In this study a computer program has been developed to simulate the lateral solute segregation.

Wang, Jai-Ching↗

NASA NTRS1979

Interfacial geometry and D-variation effects in two-phase systems

Numerical solutions of the governing diffusion equation for two-phase concentration dependent diffusion coefficients are examined. Solutions were also calculated for planar, cylindrical, and spherical geometries to compare the effect of interface geometries with those caused by concentration-dependent diffusion coefficients, and two methods of averaging D were considered to determine the best averaging method for different types of D-variations. The effects of interface-location criteria on mass conservation and convergence of interface location, diffusion coefficient variation in the alpha and beta-phases of a two-phase binary alloy system, effect of D(alpha) variation in a cylindrical couple on beta-phase thickness, and geometry and D-variation effects on the degree of homogenization were determined. It is concluded that typical D(alpha)-variations can have a greater influence on the kinetics of interdiffusion than the geometry.

Tenney, D. R.↗

DOE OSTI2016

Glovebox Advanced Casting System Casting Optimization

Casting optimization in the GACS included three broad areas; casting of U-10Zr pins, incorporation of an integral FCCI barrier, and development of a permanent crucible coating. U-10Zr casting was improved over last year’s results by modifying the crucible design to minimize contact with the colder mold. Through these modifications casting of a three pin batch was successful. Incorporation of an integral FCCI barrier also was optimized through furnace chamber pressure changes during the casting cycle to reduce gas pressures in the mold cavities which led to three full length pins being cast which incorporated FCCI barriers of three different thicknesses. Permanent crucible coatings were tested against a base case; 1500°C for 10 minutes in a U-20Pu-10Zr molten alloy. None of the candidate coating materials showed evidence of failure upon initial visual examination. In all areas of work a large amount of characterization will be needed to fully determine the effects of the optimization activities. The characterization activities and future work will occur next year.

36 MATERIALS SCIENCE↗