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Results for “Ternary alloy”

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.

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At least 55 records · Page 3
All sourcesNASA NTRSDOE OSTI
NASA NTRS1974

The effect of yttrium and thorium on the oxidation behavior of Ni-Cr-Al alloys

The investigation reported included a determination of the optimum composition of a Ni-Cr-Al ternary alloy with respect to oxidation resistance and minimum film-spalling tendencies. Yttrium and thorium in small amounts were added to the ternary alloy and an investigation of the oxidation mechanism and the oxide scale adherence was conducted. It was found that the oxidation mechanism of Ni-Cr-Al ternary alloys depends upon the composition of the alloy as well as the time, oxygen pressure, and temperature of oxidation.

Kumar, A.↗
DOE OSTI2020

Multi-fidelity machine-learning with uncertainty quantification and Bayesian optimization for materials design: Application to ternary random alloys

We present a scale-bridging approach based on a multi-fidelity (MF) machine-learning (ML) framework leveraging Gaussian processes (GP) to fuse atomistic computational model predictions across multiple levels of fidelity. Through the posterior variance of the MFGP, our framework naturally enables uncertainty quantification, providing estimates of confidence in the predictions. We used density functional theory as high-fidelity prediction, while a ML interatomic potential is used as low-fidelity prediction. Practical materials’ design efficiency is demonstrated by reproducing the ternary composition dependence of a quantity of interest (bulk modulus) across the full aluminum–niobium–titanium ternary random alloy composition space. The MFGP is then coupled to a Bayesian optimization procedure, and the computational efficiency of this approach is demonstrated by performing an on-the-fly search for the global optimum of bulk modulus in the ternary composition space. The framework presented in this manuscript is the first application of MFGP to atomistic materials simulations fusing predictions between density functional theory and classical interatomic potential calculations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
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↗
NASA NTRS1994

Magnetic properties and magnetic hardening mechansim of Pt-Co-B alloys

The intrinsic coercivity is found to be maximized in the Pt42Co45B13 ternary alloy which is undercooled and rapidly solidified (quenched using a 70 m/s wheel speed after undercooling), and then annealed (800 C for 2400 min). The same alloy, processed at slower cooling rates and annealed in the same way, has a much larger scale microstructure and a much lower resulting magnetic coercivity. The microstructure which would optimize the coercitvity of this coercivity of this ternary alloy is a completely ordered L1(sub zero) Pt-Co matrix with a submicron magnetic single-domion Co-boride precipitate. The L1(sub zero) phase is highly anistropic magnetically while the Co-boride precipate is somewhat less so. Annealing treatments designed to produced single-domain Co-boride precipitates enhance the coercivity. This suggests that the refined microstructures is responsible for the high coercivities found in the rapidly solidified and annealed alloy. The magnetic domain wall thickness for a Co-boride precipitate is determined from both experimental observation and theoretical calculation in order to evaluate its influence on the coercivity of the alloy. The effects of the pinning of domain walls and the barrier to the nucleation of reverse domains on the coercivity are discussed. Both microstrucutral analysis and theoretical calculation indicate that the high coercivities in the Pt42Co45B13 alloy are due to the difficult nucleation of reverse magnetic domains.

Qiu, Ning↗
NASA NTRS1971

Heterogeneous nucleation of gamma prime in Al-Ag and Al-Ag /Cd or Cu/ alloys.

Results of transmission electron microscopy studies of heterogeneous nucleation of the metastable gamma prime phase were made in binary and ternary alloys of Al-5 at. % Ag, Al-4.8 at. % Ag-0.15 at. % Cd, and Al-4.8 at. % Ag-0.2 at. % Cu. Heterogeneous nucleation of gamma prime was found to be associated with four types of dislocations, regardless of the quenching treatment or alloy additions which were used. Nucleation was found to occur on: (a) jogged dislocations; (b) helical dislocations; (c) dislocation loops; (d) heterogeneous climb sources. Only one nucleation mechanism was found to be unique to the ternary alloys: that of nucleation on heterogeneous climb sources.

Passoja, D. E.↗
DOE OSTI2022

High-temperature superelasticity in NiTiPt and NiTiPd shape memory alloys

Alloying NiTi shape memory alloys with sufficient Pt and Pd at the expense of Ni has been shown to increase transformation temperatures well above those possible with the binary composition, enabling consideration of a new class of high-temperature mechanical sensors and actuators. To achieve shape memory behavior at temperatures greater than 200 °C, previous studies of NiTiPt and NiTiPd compositions have focused primarily on alloys with greater than 16 at.% Pt and 25 at.% Pd. While generally not the focus, none of these previous studies demonstrated superelastic behavior at high temperatures. In an effort to identify alloys that transform to austenite at approximately 200 °C and exhibit superelastic behavior with recoverable strains greater than 2%, a series of Ti-rich NiTiPt ternary alloys with 15.5–16.5 at.% Pt, and Ti-rich NiTiPd ternary alloys with 25–26 at.% Pd have been targeted. The polycrystalline alloys were processed via arc melting followed by homogenization heat treatment. Thermomechanical properties were measured using electro-discharge machined tension test coupons and a miniature load frame equipped with a clamshell furnace. Ultimately, superelasticity in uniaxial tension with clear plateau regions was demonstrated and characterized in these alloys at temperatures between 219 °C and 270 °C.

Massad, Jordan E.↗
DOE OSTI2021

Coupling Thermomechanical Processing and Alloy Design to Improve Textures in Mg-Zn-Ca Sheet Alloys

Abstract The effect of Ca and Zn additions on the microstructure and texture evolution during thermomechanical processing of Mg-Zn-Ca sheet alloys was systematically investigated and quantified. Plane strain compression testing in a Gleeble thermomechanical simulator was used to physically simulate a 10-pass rolling schedule, while allowing for careful control and monitoring of the processing parameters. Textures in the as-deformed ternary alloy samples demonstrate a weak maximum basal intensity and spreading in the transverse direction. Increasing the Zn content to 3.2 wt.% in the ternary alloys resulted in samples that exhibited weak textures in the as-deformed state. Importantly, static recrystallization (SRX) during post-deformation annealing of these alloys promoted a desirable annular texture, with the c -axis tipped from the normal direction and a lower basal texture intensity. The evolution in texture during SRX is associated with as-deformed microstructures with broad grain orientation spreads and a low degree of recrystallization.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Composition Quantification of SiGeSn Alloys Through Time-of-Flight Secondary Ion Mass Spectrometry: Calibration Methodologies and Validation With Atom Probe Tomography

Time-of-Flight Secondary Ion Mass Spectrometry (ToF-SIMS) is a powerful technique for elemental compositional analysis and depth profiling of materials. However, it encounters the problem of matrix effects that hinder its application. In this work, we introduce a pioneering ToF-SIMS calibration method tailored for SixGeySnz ternary alloys. SixGe1-x and Ge1-zSnz binary alloys with known compositions are used as calibration reference samples. Through a systematic SIMS quantification study of SiGe and GeSn binary alloys, we unveil a linear correlation between secondary ion intensity ratio and composition ratio for both SiGe and GeSn binary alloys, effectively mitigating the matrix effects. Extracted relative sensitivity factor (RSF) value from SixGe1-x (0.07 < x < 0.83) and Ge1-zSnz (0.066 < z < 0.183) binary alloys are subsequently applied to those of SixGeySnz (0.011 < x < 0.113, 0.863 < y < 0.935 and 0.023 < z < 0.103) ternary alloys for elemental compositions quantification. These values are cross-checked by Atom Probe Tomography (APT) analysis, an indication of the great accuracy and reliability of as-developed ToF-SIMS calibration process. Furthermore, the proposed method and its reference sample selection strategy in this work provide a low-cost as well as simple-to-follow calibration route for SiGeSn composition analysis, thus driving the development of next-generation multifunctional SiGeSn-related semiconductor devices.

36 MATERIALS SCIENCE↗
NASA NTRS2000

Modeling of Ternary Element Site Substitution in NiAl

It is well recognized that ternary alloying additions can have a dramatic impact on the behavior of ordered intermetallic alloys such as nickel aluminides. Properties as diverse as yield strength, fracture strength, fracture mode, cyclic oxidation resistance, creep strength, and thermal and electrical diffusivity can change by orders of magnitude when a few percent or less of a ternary element is added. Yet our understanding of the resulting point defect structures and the simple site preferences of ternary alloying additions is poor because these are extremely difficult characteristics to determine. This disconnection between the understanding of the structure and properties in ordered alloys is at least in part responsible for the limited development and commercialization of these materials. Theoretical methods have provided useful but limited insight in this area, since most techniques suffer from constraints in the type of elements and the crystallographic structures that can be modeled. In an effort to overcome these limitations, the Bozzolo-Ferrante-Smith (BFS) method for alloys was designed. After a brief description of this approximate quantum mechanical approach, we use BFS to investigate the energetics of Si, Ti, V, Cr, Fe, Co, Cu, Zr, Nb, Mo, Ru, Hf, Ta and W additions to B2-ordered, stoichiometric NiAl. In addition to determining the site preference for these alloying additions over a range of compositions, we include results for the concentration dependence of the lattice parameter. In this introductory paper, we performed our analyses in the absence of constitutional and thermal vacancies for alloys of the form Ni50(Al,X)50. Where data exist, a comparison between experimental, theoretical, and BFS results is also included.

Bozzolo, Guillermo↗
DOE OSTI2023

NbTaV_BCC_SolidSolution_128atoms_VASP6

We performed density functional theory (DFT) calculations for body-centered-cubic (BCC) structures with 128 lattices sites of solid solution ternary alloys niobium-tantalum-vanadium (Nb-Ta-V). The first-principle code that has been used to run the calculations is the closed-source Vienna Ab-Initio Simulation Package (VASP). The calculations have been collected by sampling chemical compositions across the entire compositional range. The chemical compositions have been sampled by progressively changing the number of atoms per constituent by 8. For each chemical composition of binaries and ternaries, the first-principle calculations have been run for 100 randomized arrangements of the constituents on the BCC lattice sites. We collected data for a total of 10,500 randomized atomic structures over 105 chemical compositions. The calculations have been collected on NERSC-Perlmutter using the VASP 6.3.2. The VASP calculations for every atomic structure have been performed in 2 main steps: 1. Starting from an ideal body-centered-cubic (BCC) structure, geometry optimization with low precision has been executed to perform a preliminary optimization of the atomic structure. The output for this calculations is available in the files 0.CONTCAR, 0.OUTCAR, rlx1.out. 2. Using the atomic structure resulting from the preliminary geometry optimization, a second geometry optimization has been performed using normal precision. The output for this calculations is available in the files CONTCAR, OUTCAR, rlx2.out, vaspout.h5, and vasprun.xml. Every chemical composition sampled across the composition range in the dataset has its own directory. The convention used to name the directories for ternary alloys is AXBYCZ, where A, B, and C refer to the constituents, and X, Y, and Z are positive integers that represent the number of atoms for each constituent and their values still sum up to 128. Each atomic structure associated with a specific chemical composition has its own sub-directory within the directory of the corresponding chemical composition. The sub-directories for each atomic structure for each chemical composition are named 'case-*', where * is a positive integer that spans all the values from 1 through 100, extremes included. The files contained in each sub-directory 'case-*' for each atomic structure are as follows: 1. INCAR: input file that contains various parameters and settings for controlling the behavior of the electronic structure calculations 2. 0.POSCAR: input file that defines the atomic structure of a system 3. 0.CONTCAR: output file that provides the atomic positions and cell parameters after the first geometry optimization has been run with the precision variable set to PREC=Low in the INCAR file 4. 0.OUTCAR: output file that contains detailed information about the progress of a calculation after the first geometry optimization has been run with the precision variable set to PREC=Low in the INCAR file 5. rlx1.out: file with diagnostic information about the execution of the first geometry optimization with precision variable set to PREC=Low in the INCAR file 6. POSCAR: input file that defines the atomic structure of a system after the first geometry optimization has been run at low precision. This represents the input for the second geometry optimization run with the precision variable set to PREC=Normal in the INCAR file 7. CONTCAR: output file that provides the atomic positions and cell parameters after the second geometry optimization has been run with the precision variable set to PREC=Normal in the INCAR file 8. OUTCARL: output file that contains detailed information about the progress of a calculation after the second geometry optimization has been run with the precision variable set to PREC=Normal in the INCAR file 9. rlx2.out: file with diagnostic information about the execution of the second geometry optimization with precision variable set to PREC=Normal in the INCAR file 10. vaspout.h5: hierarchical HDF5 file containing the inputs and outputs of a VASP calculation. To analyze the data in this file we recommend using py4vasp. This file is only produced if the VASP version used is compiled with HDF5 support 11. vasprun.xml: contains similar information to OUTCAR, but in an xml format. This research is sponsored by the Artificial Intelligence Initiative as part of the Laboratory Directed Research and Development (LDRD) Program of Oak Ridge National Laboratory, managed by UT-Battelle, LLC, for the US Department of Energy under contract DE-AC05-00OR22725. This work used resources of the Oak Ridge Leadership Computing Facility, which is supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC05-00OR22725, under Directorate Discretionary awards MAT025 (Materials Science) and LRN026 (Machine Learning), and INCITE award MAT201. This work also used resources of the National Energy Research Scientific Computing Center, which is supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231, under award ERCAP0025216.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Tailoring the coefficient of thermal expansion of ternary nickel alloys through compositional control and non-contact measurements

The majority of microelectromechanical systems (MEMS) are made of silicon, however, future applications will be used in extreme environments, especially at elevated temperatures, and require materials with enhanced properties. Use of metal alloys in these applications will require microscale manufacturability, a balance of physical and mechanical properties and dimensional stability. Here in this paper, we emphasized dimensional stability by reducing the coefficient of thermal expansion (CTE) and present an optical non-contact method for measuring the thermal expansion of planar thin films. A combinatorial approach was employed to determine the CTE of nickel-molybdenum-tungsten (Ni-Mo-W) sputter deposited films over a range of compositions, and the addition of Mo and W is shown to significantly decrease and provide a route for tailoring the CTE with compositional control. Ni-Mo-W alloys were revealed to have CTE values ranging from 8–12 × 10 -6 /°C, matching that of commercial glass substrates that are employed in numerous MEMS devices.

36 MATERIALS SCIENCE↗
NASA NTRS1966

Use of steel and tantalum apparatus for molten Cd-Mg-Zn alloys

Steel and tantalum apparatus contains various ternary alloys of cadmium, zinc, and magnesium used in pyrochemical processes for the recovery of uranium-base reactor fuels. These materials exhibit good corrosion resistance at the high temperatures necessary for fuel separation in liquid metal-molten salt solvents.

Bennett, G. A.↗
NASA NTRS1995

InGaAsSb/GaSb thermophotovoltaic cells

AstroPower is developing InGaAsSb thermophotovoltaic (TPV) devices. This photovoltaic cell is a two-layer epitaxial InGaAsSb structure formed by liquid-phase epitaxy on a GaSb substrate. The (direct) bandgap of the In(1 - x)Ga(x)As(1 -y)Sb(y) alloy is 0.50 to 0.55 eV, depending on its exact alloy composition (x, y); and is closely lattice-matched to the GaSb substrate The use of the quaternary alloy, as opposed to a ternary alloy - such as, for example, InGaAs/InP - permits low bandgap devices optimized for 1000 to 1500 C thermal sources with, with at the time, near-exact lattice matching to the GaSb substrate. Lattice-matching is important since even a small degree of lattice mismatch degrades device performance and reliability and increases processing complexity. For bandgaps of 0.52 eV,Fo internal quantum efficiencies as high as 95% have been measured at a wavelength of 2 microns. At 1 micron wavelengths, internal quantum efficiencies of 55% have been observed. The open-circuit voltage at currents of 0.3 A/sq cm is 0.220 volts and 0.260 V for current densities of 2 A/sq cm. Fill factors of 56% have also been measured. These preliminary results lead to the conclusion that the GaSb-based quaternary compounds provide a viable and high performance energy conversion solution for thermophotovoltaic systems operating with 1000 to 1500 C source temperatures.

Mauk, M. G.↗
NASA NTRS1996

InGaAsSb/GaSb thermophotovoltaic cells

AstroPower is developing InGaAsSb thermophotovoltaic (TPV) devices. This photovoltaic cell is a tvo-layer epitaxial InGaAsSb structure formed by liquid-phase epitaxy on a GaSb substrate The (direct) bandgap of the In(1-x)Ga(x)As(1-y)Sb(y) alloy is 0.50 to 0.55 eV, depending on its exact alloy composition (x,y); and is closely lattice-matched to the GaSb substrate. The use of the quaternary alloy as opposed to a ternary alloy -- such as, for example, InGaAs/InP -- permits low bandgap devices optimized for 1000 to 1500 C thermal sources with, at the same time, near-exact lattice matching to the GaSb substrate. Lattice-matching is important since even a small degree of lattice mismatch degrades device performance and reliability and increases processing complexity. Internal quantum efficiencies as high as 95% have been measured at a wavelength of 2 microns. At 1 micron wavelengths, internal quantum efficiencies of 55% have been observed. The open-circuit voltage at currents of 0.3 A/cm(exp 2) is 0.220 volts and 0.260 V for current densities of 2 A/cm(exp 2). Fill factors of 56% have been measured at 60 mA/cm(exp 2). However as current density increases there is some decrease in fill factor. Our results to date snow that the GaSb-based quaternary compounds provide a viable and high performance energy conversion solution for thermophotovoltaic systems operating with 1000 to 1500 C source temperatures.

Shellenbarger, Z. A.↗