Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “TERNARY ALLOY SYSTEMS”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2014

Thermodynamic Assessment of the Ternary Alloy System Li-Sn-Zn

The goal of this project is to predict thermodynamics and structure-properties relationships of a series of Li-based alloys for the development of advanced tritium breeding materials that exhibit the beneficial properties of pure lithium while mitigating its chemical reactivity issues for fusion applications. This project makes use of phenomenological thermodynamics based on the CALPHAD (CALculation of PHAse Diagrams), and the use of the Thermo-Calc software (see Appendix A), and experimental calorimetric data and structural characterization for the purpose of validating the data. The initial selection of Sn and Zn as solutes is considered in this first report. Originally Li-Sn alloys have shown promise in meeting tritium breeding ratio (TBR) and energy multiplication requirements. However with the addition of Zn, we expect an improvement in the nuclear, thermal, and chemical requirements of the working fluid. Other substitutes will be considered once neutronic calculations are carried out. Hence the objective of this first task is to carry out a thermodynamic assessment of the Li-Sn-Zn alloy system, as part of the development of a self-consistent and validated thermodynamic database that will include other solute elements for optimizing the properties of blanket materials in fusion-based reactors. This obviously involves the thermodynamic assessment of the three binary subsystems, namely Li-Sn, Li-Zn, and Sn-Zn.

36 MATERIALS SCIENCE↗
DOE OSTI2014

A combined kick-out and dissociative diffusion mechanism of grown-in Be in InGaAs and InGaAsP. A new finite difference-Bairstow method for solution of the diffusion equations

Experimental results on the diffusion of grown-in beryllium (Be) in indium gallium arsenide (In{sub 0.53}Ga{sub 0.47}As) and indium gallium arsenide phosphide (In{sub 0.73}Ga{sub 0.27}As{sub 0.58}P{sub 0.42}) gas source molecular beam epitaxy alloys lattice-matched to indium phosphide (InP) can be successfully explained in terms of a combined kick-out and dissociative diffusion mechanism, involving neutral Be interstitials (Be{sub i}{sup 0}), singly positively charged gallium (Ga), indium (In) self-interstitials (I{sub III}{sup +}) and singly positively charged Ga, In vacancies (V{sub III}{sup +}). A new numerical method of solution to the system of diffusion equations, based on the finite difference approximations and Bairstow's method, is proposed.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Active learning of ternary alloy structures and energies

Abstract Machine learning models with uncertainty quantification have recently emerged as attractive tools to accelerate the navigation of catalyst design spaces in a data-efficient manner. Here, we combine active learning with a dropout graph convolutional network (dGCN) as a surrogate model to explore the complex materials space of high-entropy alloys (HEAs). We train the dGCN on the formation energies of disordered binary alloy structures in the Pd-Pt-Sn ternary alloy system and improve predictions on ternary structures by performing reduced optimization of the formation free energy, the target property that determines HEA stability, over ensembles of ternary structures constructed based on two coordinate systems: (a) a physics-informed ternary composition space, and (b) data-driven coordinates discovered by the Diffusion Maps manifold learning scheme. Both reduced optimization techniques improve predictions of the formation free energy in the ternary alloy space with a significantly reduced number of DFT calculations compared to a high-fidelity model. The physics-based scheme converges to the target property in a manner akin to a depth-first strategy, whereas the data-driven scheme appears more akin to a breadth-first approach. Both sampling schemes, coupled with our acquisition function, successfully exploit a database of DFT-calculated binary alloy structures and energies, augmented with a relatively small number of ternary alloy calculations, to identify stable ternary HEA compositions and structures. This generalized framework can be extended to incorporate more complex bulk and surface structural motifs, and the results demonstrate that significant dimensionality reduction is possible in thermodynamic sampling problems when suitable active learning schemes are employed.

Chemistry↗
DOE OSTI2023

Formation enthalpies of Al–Mn–Pd and the structure of the i-AlMnPd quasicrystal

Abstract This paper reports formation enthalpies of phases in the Al–Mn–Pd ternary alloy system as calculated from first principles using electronic density functional theory. We consider all crystal structures as reported in the assessed phase diagrams of the ternary and its binary alloy subsystems (Al–Mn, Al–Pd, and Mn–Pd), as well as additional reported or hypothetical structures. Icosahedral and decagonal quasicrystalline approximants are among the structures that we predict to be stable, or nearly so. Our results suggest the need for careful experimental reexamination of phase stability in each of the alloy systems, in tandem with further efforts to refine crystallographic and ab-initio structures.

17 WIND ENERGY↗
DOE OSTI2015

First-Principles Calculations, Experimental Study, and Thermodynamic Modeling of the Al-Co-Cr System

The phase relations and thermodynamic properties of the condensed Al-Co-Cr ternary alloy system are investigated using first-principles calculations based on density functional theory (DFT) and phase-equilibria experiments that led to X-ray diffraction (XRD) and electron probe micro-analysis (EPMA) measurements. A thermodynamic description is developed by means of the calculations of phase diagrams (CALPHAD) method using experimental and computational data from the present work and the literature. Emphasis is placed on modeling the bcc-A2, B2, fcc-γ, and tetragonal-σ phases in the temperature range of 1173 to 1623 K. Liquid, bcc-A2 and fcc-γ phases are modeled using substitutional solution descriptions. First-principles special quasirandom structures (SQS) calculations predict a large bcc-A2 (disordered)/B2 (ordered) miscibility gap, in agreement with experiments. A partitioning model is then used for the A2/B2 phase to effectively describe the order-disorder transitions. The critically assessed thermodynamic description describes all phase equilibria data well. A2/B2 transitions are also shown to agree well with previous experimental findings.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Low-Cost Titanium Casting Technology

This is the final report of "Low-Cost Titanium Casting Technology" project. Titanium alloys have attracted increasing attentions as structural materials for high performance and weight-sensitive applications in aerospace and biomedical fields. However, in mass-production of civil applications like automotive components, titanium alloys are scarcely used due to the unaffordable costs in manufacturing compared with other metallic materials, such as aluminum, magnesium and steel. Therefore, there is a need to reduce the manufacturing cost of titanium alloys so that titanium alloys can be more competitive in terms of property and cost considerations. In this 4-year project, we started from exploring new low-cost titanium alloy systems with the guidance of Integrated Computational Materials Engineering – Calculation of Phase Diagram (ICME-CALPHAD) framework, and determined several promising alloy systems, alloying elements including Ti-Al-Fe-Mn-B-C, that can allow further development (lab-scale and industry-scale) in the future. During the new alloy system exploration, considerable amount of scientific work was completed regarding CALPHAD modeling, microstructure morphology, mechanical properties, and processing of the new alloy systems. The relevant ternary titanium alloy systems, Ti-Al-Mn and Ti-Al-Fe, were examined and reassessed both computationally and experimentally, leading to more comprehensive understanding of these alloy systems. Based on this above study, a new low-cost casting titanium alloy was developed, Ti-6Al-5Fe-0.05B-0.05C (designated as T65-0.05BC), which has competitive as-cast strength level with current commercial titanium alloys but relatively low ductility. However, in this project, since the target application, automotive engine connecting rod, is a fatigue-limited component and does not require high ductility, this alloy shall suffice as the deliverable alloy in this project. After designing and confirming the potent of the new alloy, we designed and built a lab-scale manufacturing equipment aided by computational tools at OSU labs to conceptually prove that this alloy can be manufactured with permanent mold casting, which is low-cost and potentially a mass production process. We produced a lab-scale prototype connecting rod demonstrating the capability of permanent mold casting of this new alloy.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Phase equilibria and microstructure evolution in the Ni-rich region of binary Ni-Ce and ternary Ni-Ce-X (X=Al, Nb, Cr, Ti) systems at 900 °C

The equilibrium compositions of all phases in the Ni-rich region of binary Ni-Ce and ternary Ni-Ce-X (X=Al, Nb, Cr, Ti) systems at 900 °C were determined experimentally through isothermal annealing for up to 500 h and compared with currently available computational thermodynamic descriptions. Additionally, the study examined how adding a third element to the binary system affects the microstructure by analyzing changes in the volume fraction of the intermetallic phase in the eutectic region. It was observed that Nb and Ti addition lowered the intermetallic fraction in the eutectic region while Al and Cr addition did the opposite. The fraction of intermetallic phase in the eutectic region is very important because it contributes to extreme brittleness of these alloys. Also, Al, Nb and Ti addition promoted different precipitates upon annealing when added in sufficient amounts. The collected data on composition and phase equilibria provides crucial information for improving the thermodynamic assessments of the binary and ternary alloy systems.

energy dispersive spectrometry↗
DOE OSTI2018

Analysis and modeling of the equilibrium behaviors of U and Pu in molten LiCl-KCl/Cd system at 500 °C

In the field of pyroprocessing of used nuclear fuels, liquid cadmium is applied in different ways to recover transuranics from molten salt, while effecting some degree of separations between transuranics and lanthanides. In this work, a model of the separation performance between uranium and plutonium across the phase boundary between molten salt and liquid cadmium is presented. The salt is the LiCl-KCl eutectic with solute concentrations of UCl 3 and PuCl 3 . The cadmium is the liquid cadmium phase field from the Cd-U-Pu ternary alloy system. Lastly, the model used to describe the behavior of uranium and plutonium in the salt/cadmium system is applied to describe the behavior of plutonium and lanthanide in the salt/cadmium system.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2018

A Search for Asymmetric Barrier Layers for 1550 nm Al-Free Diode Lasers

A search for materials suitable for implementation of 1.55 µm Al-free diode lasers based on InP with asymmetric barrier (AB) layers is conducted. It is shown that a very high (over 10{sup 6}) suppression ratio of the parasitic electron flux can be achieved using common III–V alloys for the ABs. Hence placing such ABs in the immediate vicinity of the active region should completely suppress the parasitic recombination in the waveguide. Several optimal AB designs are proposed that are based on one of the following alloys: Al-free GaInPSb, ternary AlInAs, or quaternary AlGaInAs with a low Al-content. As an important and beneficial byproduct of utilization of such ABs, an improvement of majority carrier capture into the active region occurs.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Multidimensional thermal analysis of an ultrawide bandgap AlGaN channel high electron mobility transistor

Improvements in radio frequency and power electronics can potentially be realized with ultrawide bandgap materials such as aluminum gallium nitride (AlxGa 1-x N). Multidimensional thermal characterization of an Al 0.30 Ga 0.70 N channel high electron mobility transistor (HEMT) was done using Raman spectroscopy and thermoreflectance thermal imaging to experimentally determine the lateral and vertical steady-state operating temperature profiles. An electrothermal model of the Al 0.30 Ga 0.70 N channel HEMT was developed to validate the experimental results and investigate potential device-level thermal management. While the low thermal conductivity of this III-N ternary alloy system results in more device self-heating at room temperature, the temperature insensitive thermal and electrical output characteristics of Al x Ga 1-x N may open the door for extreme temperature applications.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Features of Formation of the Magnetocaloric Phenomena in Mn{sub 1–} {sub t}Ti{sub t}As and Mn{sub 1–} {sub x}Cr{sub x}NiGe Systems

The magnetocaloric properties of the systems exhibiting magnetic (paramagnetism (PM)–ferromagnetism (FM)) and structural (hexagonal lattice–orthorhombic lattice) transitions separated (overlapped) in temperature are analyzed in terms of a model of interacting parameters of magnetic and structural orders. It is shown that the magnetocaloric characteristics of the system can increase or decrease during overlapping of the structural (P6{sub 3}/mmc–P{sub nma}) and magnetic (PM–FM) transitions in the dependence of the character of combination of the low-symmetric orthorhombic (P{sub nma}) and high-symmetric hexagonal (P6{sub 3}/mmc) phases with a ferromagnetic order.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Experimental Investigation of Microstructure and Phase Transitions in Ag-Cu-Zn Brazing Alloys

Microstructure and phase transitions of selected brazing alloys from the Ag-Cu-Zn ternary system were investigated. Four ternary alloys with silver content in the compositional range from 25 to 60 wt.% were studied using x-ray diffraction (XRD) and scanning electron microscopy coupled with the energy-dispersive spectroscopy (SEM–EDS). Phase transitions of the investigated alloys were measured using differential scanning calorimetry (DSC). Experimentally obtained results were compared with the results of a thermodynamic calculation of the phase equilibria according to the CALPHAD method. The experiments confirmed the optimized thermodynamic parameters for the calculations from the thermodynamic assessment in literature. Phase compositions, liquidus and solidus temperatures were confirmed by the EDS and DTA methods. Additionally, the calculated solidification paths and predicted phase transformations were in agreement with the SEM images.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Numerical prediction of the thermodynamic properties of ternary Al-Ni-Hf alloys

Thermodynamic properties of ternary Al-Hf-Ni system, such as {sup ex}G, μ{sub Al}, μ{sub Ni} and μ{sub Zr} at 1373K were predicted on the basis of thermodynamic properties of binary systems included in the investigated ternary system. The idea of predicting {sup ex}G values was regarded as the calculation of excess Gibbs energy values inside a certain area (a Gibbs triangle) unless all boundary conditions, that is values of {sup ex}G on all legs of the triangle are known. {sup ex}G and L{sub ijk} ternary interaction parameters in the Muggianu extension of the Redlich-Kister formalism are calculated numerically using Wolfram Mathematica 9 software.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Phase stability and tensile behavior of metastable β Ti-V-Fe and Ti-V-Fe-Al alloys

Highlights: • A series of metastable β Ti-V-Fe and Ti-V-Fe-Al alloys were designed by molybdenum equivalency. • Ti-16V-Fe alloy deforms via {332}<113> twinning and stress-induced ω phase transformation. • Ti-12V-2Fe-Al and Ti-14V-2Fe-Al alloys deform via {332}<113> twinning and stress-induced α″ phase transformation. • Al addition suppresses athermal ω phase transformation in β Ti-V-Fe-Al alloys. • Fe and Al additions produce an effective solid-solution hardening for β Ti-(12-14)V-2Fe-Al alloys deformed via twinning. - Abstract: The tensile property and deformation microstructure of a series of metastable β Ti-V-Fe and Ti-V-Fe-Al alloys have been studied. The results show that although Al is an α-stabilizer element, Al addition suppresses the athermal ω phase transformation in metastable β Ti-V-Fe-Al alloys. The Ti-16V-Fe alloy plastically deforms via {332}<113> mechanical twinning and stress-induced ω phase with a special habit plane of {−5052}{sub ω}//{3-3-2}{sub β}, and the Ti-14V-2Fe-Al and Ti-12V-2Fe-Al alloys via {332}<113> twinning. The Ti-16V-2Fe, Ti-16V-2Fe-Al and Ti-16V-2Fe-2Al alloys with relatively high β phase stability plastically deforms mainly via dislocation glide. The Ti-16V-Fe, Ti-14V-2Fe-Al and Ti-12V-2Fe-Al alloys exhibit higher yield strength without loss of plasticity significantly than the binary β Ti-V alloys deformed via {332}<113> twinning due to solid-solution strengthening effect of Fe and Al elements in the alloys.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Dry-Sliding Tribological Properties of TiAl Alloys and Ti{sub 2}AlN/TiAl Composites at High Temperature

The dry-sliding tribological properties of TiAl alloy and its composite Ti{sub 2}AlN/TiAl were investigated comparatively in the temperature range of 25-800 °C. The wear test results showed the wear resistance of TiAl alloy and Ti{sub 2}AlN/TiAl composite from 25 to 400 °C was poor, but it improved obviously when temperature was above 600 °C. Also, 15 vol.% incorporation of Ti{sub 2}AlN particles was beneficial to improve the friction and wear properties of TiAl. Protective oxide layer generated on the wear surface of 15 vol.% Ti{sub 2}AlN/TiAl composite from 25 to 400 °C, hence, the wear resistance improved. Ti{sub 2}AlN particles played a load-carrying role and inhabited the delamination of enamel layer effectively when the temperature was above 800 °C. Overall, Ti{sub 2}AlN particles which acted as hard spots changed the state of wear surface and further provided a second phase strengthening effect, which resulted in the difference in tribological behaviors between TiAl alloy and its composite.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Surface Condition of New γ–γ′ Co-Al-Mo-Nb and Co-Al-W Cobalt-Based Superalloys After Oxidation at 800 °C

A new type γ–γ′ Co-Al-Mo-Nb Co-based superalloys were developed due to limitations of basic Co-Al-W superalloys, related to tungsten alloying. The present study aims to characterization of new γ–γ′ Co-10Al-5Mo-2Nb (at.%) cobalt-based superalloy performance in terms of the high-temperature exposure under cyclic conditions, with particular regard to surface condition. Specimens were tested in cycles of high-temperature exposition (25, 50, 75, 100 and 150 h) in air environment at 800 °C. Detailed analysis of oxidized surfaces by scanning electron microscopy, energy-dispersive spectroscopy and x-ray diffraction was made at various intervals during testing. The cyclic oxidation behavior of new alloy was compared to the basic Co-9Al-9W (at.%) Co-based superalloy.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Wave-Vector Filtering Effect in a Novel Magnetic Nanostructure with Zero Average Magnetic Field

We report a theoretical investigation on wave-vector filtering (WVF) effect in a magnetic nanostructure, which can be experimentally realized by depositing ferromagnetic (FM) stripes on the surface of GaAs/Al{sub x}Ga{sub 1-x}As heterostructure. An appreciable WVF effect appears in this nanosystem. The WVF efficiency is associated with structural parameters of magnetic nanostructure. Therefore, such a device can be employed as a momentum filter for nanoelectronics device applications.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Approaches for handling high-dimensional cluster expansions of ionic systems

Disordered multicomponent systems attract great interest due to their engineering design flexibility and subsequent rich space of properties. However, detailed characterization of the structure and atomic correlations remains challenging and hinders full navigation of these complex spaces. A lattice cluster expansion is one tool to obtain configurational and energetic resolution. While in theory a cluster expansion can be applied to any system of any dimensionality, the method has primarily been used in binary systems or ternary alloys. Here we apply cluster expansions in high-component ionic systems, setting up the largest cluster expansion ever attempted to our knowledge. In doing so, we address and discuss challenges specific to high-component ionic systems, namely charge state assignments, structural relaxations, and rank-deficient systems. We introduce practical procedures to make the fitting and analysis of complex systems tractable, providing guidance for future computational studies of disordered ionic systems.

25 ENERGY STORAGE↗