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All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Thermal Stability and Lattice Strain Evolution of High-Nb-Containing TiAl Alloy under Low-Cycle-Fatigue Loading

The micromechanical behavior and the effect of temperature on the micromechanical mechanism of high-Nb-containing TiAl alloy during low-cycle fatigue still remain uncertain. Herein, in situ and ex situ synchrotron-based high-energy X-ray (HEXRD) experiment results reveal that the gamma and omega(o) phases suffer compressive lattice strains but the lattice strain in the alpha(2) phase evolves from tensile to compressive during low-cycle fatigue at 900 degrees C. In addition, the three phases suffer compressive lattice strains during cooling to room temperature, which could result in larger compressive lattice strains in gamma and omega(o) phases and the change of the lattice strain state in the alpha(2) phase. The peak-broadening results show gamma recrystallization is dominant in the interrupted low-cycle-fatigue samples, whereas inhomogeneous deformation occurs in the failed low-cycle-fatigue samples. The performed synchrotron diffraction experiments offer a deeper insight into the phase transformations and micromechanism of TiAl alloy during low-cycle fatigue.

cyclic stress-strain behavior↗
DOE OSTI2020

Cyclic deformation and lattice strain distribution of high Nb containing TiAl alloy

Low cycle fatigue of lamellar TiAl with 8.5 at.-%Nb was studied with a total strain amplitude of 0.28% at three temperatures: room temperature, 750°C and 900°C. At room temperature, the material exhibited cyclic hardening and the fracture mode was mainly interlamellar. At 750°C and 900°C, the material showed cyclic softening and the fracture mode was translamellar. The lattice strain in γ phase was almost tensile and larger tensile lattice strain in γ phase seems detrimental. Besides, the opposite direction of {201} γ and {100} α2 lead to crack propagation along α 2 /γ interfaces. B2/β o phase always suffered compressive lattice strain in the tests. Finally, the destruction of lamellar microstructure was the reason for colony refinement at 750°C and 900°C.

phase transformation↗
DOE OSTI2020

Materials Data on TiAl by Materials Project

TiAl is Tetraauricupride structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ti is bonded to four equivalent Ti and eight equivalent Al atoms to form TiTi4Al8 cuboctahedra that share corners with twelve equivalent TiTi4Al8 cuboctahedra, edges with eight equivalent TiTi4Al8 cuboctahedra, edges with sixteen equivalent AlTi8Al4 cuboctahedra, faces with eight equivalent AlTi8Al4 cuboctahedra, and faces with ten equivalent TiTi4Al8 cuboctahedra. All Ti–Ti bond lengths are 2.82 Å. All Ti–Al bond lengths are 2.85 Å. Al is bonded to eight equivalent Ti and four equivalent Al atoms to form AlTi8Al4 cuboctahedra that share corners with twelve equivalent AlTi8Al4 cuboctahedra, edges with eight equivalent AlTi8Al4 cuboctahedra, edges with sixteen equivalent TiTi4Al8 cuboctahedra, faces with eight equivalent TiTi4Al8 cuboctahedra, and faces with ten equivalent AlTi8Al4 cuboctahedra. All Al–Al bond lengths are 2.82 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiAl by Materials Project

TiAl is Tetraauricupride structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ti is bonded in a body-centered cubic geometry to eight equivalent Al atoms. All Ti–Al bond lengths are 2.75 Å. Al is bonded in a body-centered cubic geometry to eight equivalent Ti atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiAl by Materials Project

TiAl is Magnesium-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Ti is bonded to six equivalent Ti and six equivalent Al atoms to form TiTi6Al6 cuboctahedra that share corners with eighteen equivalent TiTi6Al6 cuboctahedra, edges with six equivalent TiTi6Al6 cuboctahedra, edges with twelve equivalent AlTi6Al6 cuboctahedra, faces with eight equivalent TiTi6Al6 cuboctahedra, and faces with twelve equivalent AlTi6Al6 cuboctahedra. All Ti–Ti bond lengths are 2.87 Å. All Ti–Al bond lengths are 2.87 Å. Al is bonded to six equivalent Ti and six equivalent Al atoms to form AlTi6Al6 cuboctahedra that share corners with eighteen equivalent AlTi6Al6 cuboctahedra, edges with six equivalent AlTi6Al6 cuboctahedra, edges with twelve equivalent TiTi6Al6 cuboctahedra, faces with eight equivalent AlTi6Al6 cuboctahedra, and faces with twelve equivalent TiTi6Al6 cuboctahedra. All Al–Al bond lengths are 2.87 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Development of coherent-precipitate-hardened high-entropy alloys with hierarchical NiAl/Ni 2 TiAl precipitates in CrMnFeCoNiAl x Ti y alloys

Coherent precipitates hardening is currently emerging strengthening mechanism of the various high entropy alloys (HEAs). Recently, CrMnFeCoNiAl x HEAs have been studied to show a phase transition from face-centered-cubic (FCC) to body-centered-cubic (BCC) and formation of coherent precipitates (B2-NiAl) within the BCC matrix. The coherent precipitates in the CrMnFeCoNiAl x alloys could contribute to increase the strength but lead to considerable reduction of the ductility. The present work systematically investigated a series of CrMnFeCoNiAl 0.5 Ti x alloys to further improve the strength and plasticity, as compared to the previously reported CrMnFeCoNiAl x HEAs. As a result, an increase of Ti addition leads to the phase transition from FCC to BCC and formation of lamellar structure and hierarchical precipitates reinforced by B2-NiAl and L2 1 -Ni 2 TiAl phases. Excellent mechanical properties were achieved from CrMnFeCoNiAl 0.5 Ti 0.1 and CrMnFeCoNiAl 0.5 Ti 0.2 alloys. Herein, the mechanical properties of the CrMnFeCoNiAl 0.5 Ti x alloys were discussed via theoretical strengthening mechanisms.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Creep behavior of $\gamma$-TiAl fabricated via electron beam additive manufacturing

$\gamma$-TiAl is a desirable structural engineering alloy with excellent high temperature specific strength. This material system has been shown to be processable at industrial scales via additive manufacturing. In this work we investigate the microstructure and properties of Ti48Al2Cr2Nb fabricated via electron beam melting. No significant anisotropy was observed from during creep testing under the considered conditions. Creep deformation resistance and rupture strength are comparable to material synthesized via traditional routes.

Fernandez-Zelaia, Patxi↗
DOE OSTI2020

Materials Data on TiAl(WO4)2 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Design and Development of Low Weight, Titanium Aluminide Airfoils for High Performance Industrial Gas Turbines meeting 65% Combined Cycle Efficiency (Final Report)

This project funded under DOE-FOA-0001816 was performed with the intent of evaluating the potential of utilizing a low density, high specific strength Titanium Aluminide (TiAl) alloy in a large annulus last stage gas turbine blade with the intent of improving combined cycle gas turbine efficiency toward a goal of reaching 65% efficiency. The project consisted of identifying a potentially suitable TiAl material for manufacture of such a large blade by investment casting. This included estimation of design properties for the selected alloy, trade studies using a baseline design created for a nickel based alloy cast in the TiAl alloy to evaluate potential design changes required for the use of this material and optimization of a prototype design for the same baseline application using the selected TiAl alloy. Several rounds of optimization were completed with the intent of meeting the baseline design targets with a resulting design that showed at least equivalent performance in terms of creep, LCF/TMF, HCF and aerodynamic damping potential. While it was found that significant reductions in blade loading on the disk were possible, the design resulting from the optimization met most lifing targets at the baseline size, but showed a reduction in margins in some areas in comparison to the Ni-based baseline design. Additionally, it was found that the low strain tolerance of the TiAl alloy for temperatures at and below the operational temperature of the attachment resulted in marginal, although still acceptable, creep rupture performance of the design. Due to results indicating the reduced potential for increasing turbine annulus compared to expectations a Phase II award was not proposed and it is not recommended to pursue additional design optimization efforts until further material advances with TiAl materials are achieved.

03 NATURAL GAS↗
DOE OSTI2022

AI-Enabled Discovery and Physics-Based Optimization of Energy Efficient Processing Strategies for Advanced Turbine Alloys (Final Technical Report)

In this project, the multi-organizational team of academic and industrial researchers from the University of Kentucky an aerospace and energy generation OEM partner has leveraged novel Digital Process Twin (DPT) models of process/structure interactions (i.e., process-induced surface integrity) to advance a paradigm of fully integrated computational materials engineering (ICME). Using efficient process models as the core of a digital process simulator for a reinforcement learning algorithm, the team has integrated industrial data and metrics of structure/performance/energy relationships and manufacturing-related energy metrics to optimize dynamic processing parameters for significantly improved life-cycle energy efficiency of advanced γ-TiAl low-pressure turbine (LPT) alloys, as indicated by a set of design relevant parameters (e.g., residual stresses and scrap rate). The key objective and anticipated outcome of the project was at least a 10% reduction in life-cycle embodied energy for a recently developed, γ-TiAl low-pressure turbine (LPT) alloy and nickel-based superalloy Inconel 718, through the adoption of the proposed AI-enabled process optimization approach. The final project outcomes significantly exceeded this original target, realizing manufacturing-related energy efficiency improvements of more than 130% for TiAl and up to 80% for Inconel 718. Rather than following the prevailing and highly inefficient empirical paradigm, the proposed study demonstrated the feasibility of adopting a digital, physics-based process design and optimization paradigm. The recurring need for manual intervention, rework, reinspection causes significant production bottlenecks and unnecessary expense associated with delivering the requisite component quality. The OEM partner, and turbine industry in general, expect to reap significant cost and resource savings if an AI-optimized set of parameters can be applied to specific machining operations. The technical scope of the proposed project involved the paving of a realistic path towards model-based and AI-enabled Integrated Computational Materials Engineering (ICME), and away from inefficient empirical process optimization and legacy manufacturing practices, which are no longer able to efficiently process novel high-performance turbine alloy materials. The project team will address the fundamental knowledge gap that currently exists within the ICME paradigm with respect to the process/structure/performance/energy impacts of finishing processes. While significant resources have been devoted to the ‘early stages’ of manufacturing, such as alloy design, primary and secondary processing, finishing processes have not been adequately integrated within ICME. To provide an actionable path towards model-based finishing process design (e.g., machining, burnishing, grinding, polishing), we will employ a novel AI-enabled process optimization paradigm, based on a computationally efficient, physics-based process simulator. Through limited experimental work to calibrate and validate our process simulator model via an advanced in-situ characterization technique and process optimization via reinforcement learning, the project will seek to demonstrate a viable alternative to the inefficient ‘legacy’ processing strategies, empirical testing and broad scope machining learning approaches, all of which fail to adequately consider complex process physics. The project team has identified an intermetallic γ-TiAl LPT alloy, which is currently being used as part of the OEM partner’s advanced gas turbine designs. This particular alloy poses significant manufacturing challenges during finishing operations, which limit the degree to which the current turbine design can be manufactured in an energy- and cost-efficient manner. Empirical testing and numerical modeling efforts to optimize processing parameters for γ-TiAl have not been able to resolve these manufacturing challenges, so the proposed physics-based AI-enabled optimization technology would offer a truly novel and transformative capability. The multi-organizational team of academic and industry experts from the UKY and the OEM partner will work together closely to demonstrate the analytical and experimental critical function and characteristic proof of concept of this novel approach.

20 FOSSIL-FUELED POWER PLANTS↗
DOE OSTI2022

A Novel Approach for Real-Time Quality Monitoring in Machining of Aerospace Alloy through Acoustic Emission Signal Transformation for DNN

Gamma titanium aluminide (γ-TiAl) is considered a high-performance, low-density replacement for nickel-based superalloys in the aerospace industry due to its high specific strength, which is retained at temperatures above 800 °C. However, low damage tolerance, i.e., brittle material behavior with a propensity to rapid crack propagation, has limited the application of γ-TiAl. Any cracks introduced during manufacturing would dramatically lower the useful (fatigue) life of γ-TiAl components, making the workpiece surface’s quality from finish machining a critical component to product quality and performance. To address this issue and enable more widespread use of γ-TiAl, this research aims to develop a real-time non-destructive evaluation (NDE) quality monitoring technique based on acoustic emission (AE) signals, wavelet transform, and deep neural networks (DNN). Previous efforts have opted for traditional approaches to AE signal analysis, using statistical feature extraction and classification, which face challenges such as the extraction of good/relevant features and low classification accuracy. Hence, this work proposes a novel AI-enabled method that uses a convolutional neural network (CNN) to extract rich and relevant features from a two-dimensional image representation of 1D time-domain AE signals (known as scalograms), subsequently classifying the AE signature based on pedigreed experimental data and finally predicting the process-induced surface quality. The results of the present work show good classification accuracy of 80.83% using scalogram images, in-situ experimental data, and a VGG-19 pre-trained neural network, establishing the significant potential for real-time quality monitoring in manufacturing processes.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Solving the “Coloring Problem” in InPd 3– x Ag x ( x = 0–0.7) by Phase Diagrams Modeling and Diffraction Experiments

Here, a series of InPd 3–x Ag x (x = 0–1) compositions were synthesized by conventional high-temperature synthesis, and as-synthesized samples were characterized by powder X-ray diffraction experiments. Up to x = 0.7, InPd 3–x Ag x adopts the ternary substitutional variant of the InPd 3 structure (TiAl 3 -type), when x > 0.7, elemental Ag starts to segregate along with the main phase. Accurate structural characterization in InPd 3–x Ag x faces a critical challenge due to the narrow X-ray scattering contrast among constituents In, Pd, and Ag and nearly identical neutron scattering lengths of Pd and Ag. To overcome this “coloring problem”, a combination of calculation of phase diagrams modeling (CALPHAD) and diffraction techniques (X-ray and neutron) was employed. In the compositional range 0 ≤ x ≤ 0.7, InPd 3–x Ag x presents a ternary variant of the TiAl 3 -type structure, where Ag atoms selectively substitute one (the 2b Wyckoff site) of the two Pd sites in InPd 3 . Notably, in contrast to the isologous InPd 3–x Cu x (x = 0–1) system, Ag substitution does not form an ordered VRh 2 Sn-type structure at the limiting composition. The distinct site preference in InPd 3–x Ag x is elucidated by charge population analysis, electronic structure calculations, and orbital-resolved chemical bonding investigations, and the extent of substitution is supported by formation free energy calculations.

36 MATERIALS SCIENCE↗
DOE OSTI2021

In-Situ Calibrated Digital Process Twin Models for Resource Efficient Manufacturing

The chief objective of manufacturing process improvement efforts is to significantly minimize process resources such as time, cost, waste, and consumed energy while improving product quality and process productivity. This paper presents a novel physics-informed optimization approach based on artificial intelligence (AI) to generate digital process twins (DPTs). The utility of the DPT approach is demonstrated in the case of finish machining of aerospace components made from gamma titanium aluminide alloy (γ-TiAl). This particular component has been plagued with persistent quality defects, including surface and sub-surface cracks, which adversely affect resource efficiency. Previous process improvement efforts have been restricted to anecdotal post-mortem investigation and empirical modeling, which fail to address the fundamental issue of how and when cracks occur during cutting. In this work, the integration of in-situ process characterization with modular physics-based models is presented, and machine learning algorithms are used to create a DPT capable of reducing environmental and energy impacts while significantly increasing yield and profitability. Based on the preliminary results presented here, we report an improvement in the overall embodied energy efficiency of over 84%, 93% in process queuing time, 2% in scrap cost, and 93% in queuing cost has been realized for γ-TiAl machining using our novel approach.

42 ENGINEERING↗
DOE OSTI2022

Impact of microstructure on elastic properties in the alloy Ti-42Al-8.5 Nb

The microstructure of a γ-TiAl alloy containing niobium undergoes continuous transformations during annealing at 550 °C. These take place within the α 2 -phase of lamellar (α 2 +γ) colonies. We have characterized these changes by transmission electron microscopy and made a correlation to the elastic constants determined by resonant ultrasonic spectroscopy during in-situ annealing at the same temperature. Further, the results show a continuous increase of the E-modulus. This can be attributed to elastic strains acting within α 2 lamellae as a result of lattice transformations. After 5000h, a thermodynamic equilibrium was established with equal fractions of α 2 -phase and O-phase that differ only in lattice symmetry and Nb content. Generally, the presence of O-phase should contribute to lower elastic moduli, however in the present case the evolving microstructural characteristics were responsible for the observed increase in the E-modulus.

36 MATERIALS SCIENCE↗
DOE OSTI2022

A coupled vacancy diffusion-dislocation dynamics model for the climb-glide motion of jogged screw dislocations

Here, we develop a novel model to study the climb/glide motion of jogged screw dislocations within the discrete dislocation dynamics (DDD) framework. We present results for the dependence of the climb velocity on the applied stress and on the jog size and distribution statistics. We show that the model predictions are consistent with experimental data in both γ-TiAl and Zircaloy-4. The ranges of the applied stress and jog spacing that determine the dominance of one of three dislocation mechanisms are identified. These are the jog dragging, dipole dragging, and dipole bypass mechanisms, respectively. The overall dislocation motion in the jog dragging regime is composed of glide of screw segments and climb of jogs, controlling the plastic strain and the creep rate, respectively. Based on current simulations and on a detailed examination of the predicted jog heights compared to experiments, we advance the hypothesis that a combination of jog dragging and dipole bypass mechanisms is necessary to reproduce the high creep rate observed in some experiments.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Hardenability and microstructural evolution of a precipitation strengthened Ni 50 Ti 21 Hf 25 Al 4 alloy

NiTi-based quaternary alloys are used in a variety of mechanical components, such as bearings, actuators, and dampers, owing to their good hardenability, wear resistance, and corrosion resistance. Additionally, one of the most notable characteristics of NiTi-based alloys is their shape memory effect and pseudoelastic properties. Connecting the macroscopic processing parameters employed in the design of new intermetallic alloys to the nanoscale structural characteristics dictating their behavior is crucial for improving their mechanical properties and expanding the spectrum of potential applications. Here, in this work, an arc melted Ni 50 Ti 21 Hf 25 Al 4 (at%) alloy was solution treated at 1050 °C followed by quenching and aging at 600 °C to investigate the effect of aging time on the microstructure and mechanical properties. Two types of nano-sized precipitates were observed and determined as face-centered orthorhombic H-phase (TiHf)Ni and L2 1 Heusler precipitates Ni 2 TiAl. The morphology and orientation of the H-phase were investigated using scanning and transmission electron microscopy (SEM and TEM), elucidating the coarsening kinetics and strengthening contribution of that phase to the intermetallic mechanical behavior. Following coarsening, the presence of Heusler nanoprecipitates was detected under overaged conditions through TEM imaging and nanobeam electron diffraction patterns. A peak hardness condition of 756 HV was achieved after 70 h of aging, indicating that the co-precipitation of H-phase and Heusler precipitates through a well-designed aging treatment can lead to optimal mechanical performance, thus elevating the alloy’s potential as a viable material for industrial applications.

36 MATERIALS SCIENCE↗
DOE OSTI2022

A model of thermal creep and annealing in finite domains based on coupled dislocation climb and vacancy diffusion

Here, we develop a framework to investigate thermal creep and annealing in finite domains, where the climb motion of discrete dislocations is coupled to the diffusion of a continuum vacancy field. The model is first formulated in a continuum finite-deformation setting. All governing equations and boundary conditions are obtained from a unified irreversible thermodynamics principle. The resulting model couples a mechanical boundary value problem (BVP), a vacancy diffusion BVP, and the climb and glide motion of the discrete dislocation network within the crystal. The framework is then linearized for implementation in three-dimensional (3D) discrete dislocation dynamics (DDD) simulations for arbitrary anisotropic crystals. A solution scheme is developed based on the superposition principle, which is imposed weakly on the dislocation network to obtain a Galerkin solution for the nodal climb velocities. The framework includes diffusional (Nabarro–Herring) creep deformation as well as dislocation creep by climb-assisted-glide. The method is applied to simulate the annealing of vacancy loops in Al, with good agreement to experimental measurements by Silcox and Hirsch. We further consider the effects of annealing under stress, and of the proximity of the vacancy loops to loaded and free boundaries Simulations in polycrystalline materials are carried out to highlight the effects of the grain size on dislocation climb and vacancy loop annealing. The method is also applied to estimate the creep rate due to climb-assisted glide of jogged-screw dislocations in γ-TiAl, and results are compared to experiments by Viswanathan et al. Finally, we discuss the effects of uniaxial and hydrostatic stresses on the two diffusive deformation pathways of the material, namely Nabarro–Herring creep and dislocation climb.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Low-temperature formation of Ti2AlN during post-deposition annealing of reactive multilayer systems

M n+1 AXn-phase Ti 2 AlN thin-films were synthesized using reactive sputtering-based methods involving the deposition of single-layer TiAlN, and Ti/AlN and TiN/TiAl multilayers of various modulation periods at ambient temperature and subsequent annealing at elevated temperatures. Ex situ and in situ x-ray diffraction measurements were used to characterize the Ti 2 AlN formation temperature and phase fraction. During annealing, Ti/AlN multilayers yielded Ti 2 AlN at a significantly lower in situ temperature of 650 °C compared to TiN/TiAl multilayers or single-layer TiAlN (750 °C). The results suggest a reactive multilayer mechanism whereby distinct Ti and AlN layers react readily to release exothermic energy resulting in lower phase transition temperatures compared to TiN and TiAl layers or mixed TiAlN. With a modulation period of 5 nm, however, Ti/AlN multilayers yielded Ti 2 AlN at a higher temperature of 750 °C, indicating a disruption of the reactive multilayer mechanism due to a higher fraction of low-enthalpy interfacial TiAlN within the film.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗