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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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All sourcesNASA NTRSDOE OSTI
NASA NTRSDate not supplied

Open-source Numerical Modeling of Solidification Cracking Susceptibility: Application to Refractory Alloy Systems

Introduction. Alloys such as aluminum, nickel-base, and austenitic stainless steels are susceptible to solidification cracking during welding and 3D printing. Compositional optimization is one method used to effectively mitigate solidification cracking of those alloy systems. With the surge in hypersonic and in-space propulsion activities, refractory metals (Nb, Mo, Ta, W, and Re) and their alloy derivatives are increasing in importance due to their extreme high melting point and retention of high-temperature strength; however, their chemistry was most typically optimized to promote ductility during mechanical operations such as drawing and forming. Welding of such alloys has been a challenge due to a number of issues including solidification cracking, atmospheric contamination (O, C, and N), as well as a shift in ductile-to-brittle transition to higher temperature following grain growth induced by welding. Compositional optimization of refractory alloys for solidification cracking resistance in particular is desirable as their usage increases with the advent of advanced manufacturing methods such as 3D printing. This work evaluates the effect of compositional variation in refractory metal systems on the solidification cracking susceptibility with the goals of optimizing existing alloys and joining process techniques, and formulating new alloys with increased solidification cracking resistance. Experimental Procedures. A python code was developed in a Jupyter notebook environment (Michael and Sowards, 2023) to facilitate the calculation of crack susceptibility index proposed by Kou (2015). Composition is entered as a single point, or as a 1-D or 2-D array. The notebook calls pycalphad (Otis and Liu, 2017 and Bocklund et al, 2020) to calculate the evolution of fraction solid as a function of temperature (under either Scheil or equilibrium assumptions) and then evaluates steepness of the fraction solid curve near the terminal stage of solidification to predict solidification cracking resistance. Open source thermodynamic databases available at online repositories are used (van de Walle). The process is setup in an automated fashion to generate plots that show variation in solidification cracking susceptibility according to composition on 1-D line plots or 2-D contour plots. The Jupyter notebook and crack susceptibility algorithm was also integrated with a widely used commercial CALPHAD code for validation and alloy exploration. Results and Discussion. The crack susceptibility model was first validated against a series of refractory alloy compositions evaluated in past work which utilized a specialized Varestraint test built inside a vacuum chamber environment (Lessman and Gold, 1971). The alloys tested in the Varestraint apparatus included T-111 (Ta-8W-2Hf), ASTAR-811C (Ta-8W-1Re-0.7Hf-0.025C), FS-85 (Nb-27Ta-10W-1Zr), T-222 (Ta-9.6W-2.4Hf-0.01C), Ta-10W, B-66 (Nb-5Mo-5V-1Zr), and SCb-291 (Nb-10W-10Ta). The initial test of the model showed a strong correlation with empirical Varestraint data, i.e., a Spearman rank correlation between model predictions and hot cracking measurements was observed to be greater than 0.8. Following the validation, a set of refractory metal binary mixtures was investigated to evaluate sensitivity of Nb, Mo, W, and Ta to C, N, and O content. A series of plots were produced that suggest ppmw ranges of C, N, and O where solidification cracking increases significantly and reaches a maximum. Also comparative ranking of each primary refractory metal to each interstitial was produced. For example C produces greater cracking response in Mo whereas O produces greater cracking response in Ta and Nb. Such compositional values have utility in setting limits on pickup of these interstitial elements during welding and printing rather than using a one-size-fits-all approach. Furthermore, the results have use in determining additive powder recycling requirements, which is especially pertinent for refractory metal powders due to their high cost compared to conventional alloys. Another application created thousands of hypothetical alloys within the nominal specified composition range of two widely used refractory alloys C103 (Nb-10Hf-1Ti) and TZM (Mo-0.5Ti-0.1Zr). The cracking index was calculated for the alloys and results were fed into machine learning regression techniques including Multiple Linear Regression, Ridge Regression, and Lasso Regression to determine relative potency each alloying element had on computed solidification cracking index. A series of linear equations were produced that relate composition of C103 and TZM to solidification cracking index. The crack susceptibility of C103 for example is described by an equation of the form: cracking index ~ O + 0.667*C + 0.635*N + 0.00037*Ta – 0.0008*Hf (in wt.%) From that equation, it is clear that O has strong propensity to induce solidification cracking. Interestingly, Hf is shown to reduce calculated cracking response. Finally, realizing the potential of this method to discover new refractory alloy formulations across the period table that have low solidification cracking sensitivity, the code was applied to new untested alloy systems including W-Zr-C, W-Ta-C, and others. Conclusions. In summary, an open source numerical method has been developed using Python code to calculate Kou’s crack susceptibility index. The method was applied to refractory metals which are inherently difficult to study from a weldability testing standpoint since inert shielding gas is not sufficient and welding is typically done in vacuum, especially in light of findings presented here where oxygen has profound influence on solidification cracking. This work revealed the effect of compositional variations on a series of refractory metals and showed the framework defined here will be useful in 1) the development of new alloys that have improved weldability and 3D printability, 2) placing compositional limits on existing alloys, and 3) ensuring adequate controls of manufacturing processes such as 3D printing where powder reuse is critical. Keywords. pycalphad; Python; refractory metals; solidification cracking. References. B. Bocklund et. al. (2020) http://doi.org/10.5281/zenodo.3630657. S. Kou. (2015) https://doi.org/10.1016/j.actamat.2015.01.034. G.G. Lessmann and R.E. Gold. Welding Journal, issue 1, pp. 1-s – 8-s (1971). F.N. Michael and J.W. Sowards. NASA/TM-20230002218 (2023). R. Otis and Z.-K. Liu. (2017) http://doi.org/10.5334/jors.140. A. Van de Wallle et. al. (2018) https://doi.org/10.1016/j.calphad.2018.04.003.

pycalphad↗
NASA NTRS1988

A study of surface tension driven segregation in monotectic alloy systems

The compatibilities of various monotectic alloy systems with several different crucible materials were evaluated. The study was carried out using small candidate alloy samples of compositions that produced fifty volume percent of each liquid phase at the monotectic temperature. Compatibility was based on the evaluation of the wetting tendency of the two immiscible phases with the crucible material in a one-g solidified sample. Three types of wetting phenomena were observed during the evaluation. Type 1 indicates an alloy-crucible combination where the L2 phase preferentially wets the crucible material. Since L2 is usually the minority phase in desirable alloys, this material combination would be difficult to process and is therefore considered incompatible. Type 2 behavior indicates an alloy-crucible combination where the L1 phase preferentially wets the crucible material. This type of combination is considered compatible since surface tension effects should aid in processing the alloy to a useful form. Type 3 indicates any combination that leads to major reactions between the alloy and crucible material, gas entrapment, or separation of the metal from the crucible wall. Additional compatibility evaluations would have to be carried out on combinations of this category. The five alloy systems studied included aluminum-bismuth, copper-lead, aluminum-indium, aluminum-lead and cadmium-gallium. The systems were combined with crucibles of alumina, boron nitride, mullite, quartz, silicon carbide and zirconia.

Andrews, J. Barry↗
NASA NTRS1984

The influence of containerless undercooling and rapid solid-state quenching on the superconductive and magnetic properties of some clustering alloy systems

The properties of clustering alloy systems and the manner in which they are influenced by rapid quenching from a containerless undercooled melt are discussed. It was postulated that rapid quenching under such conditions would result in highly disordered metastable alloys, and furthermore, that alloys in such conditions would possess physical properties characteristically different from those of alloys in the annealed equilibrium state. The scope of the program is essentially to gauge the influence of containerless undercooling on the submicrostructure of clustering-type alloys, using certain physical properties as diagnostic tools. Microstructures and macrostructures were to be examined using optical- and scanning-electron microscopy.

Collings, E. W.↗
DOE OSTI2020

Quasicrystalline phase and crystalline approximant in Ni–Mn–In Heusler alloy system

Intermetallic compounds and micro-structures in Ni–Mn–In alloy system were investigated with transmission electron microscopy, selected-area and nano-beam electron diffraction, and energy-dispersive x-ray spectroscopy. Together with two types of Heusler phases, a decagonal quasicrystalline phase and a structurally related crystallite were found in the Ni–Mn–In system. As is well-known, most of the decagonal quasicrystals are aluminum-based intermetallic phases. It is interesting to investigate the aluminum-free decagonal quasicrystalline phase as a new member of the quasicrystal family. Structural characterization was carried out on the decagonal quasicrystalline phase and the crystalline approximant in the Ni–Mn–In alloy system.

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

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.↗
NASA NTRS1993

Solidification of eutectic system alloys in space (M-19)

It is well known that in the liquid state eutectic alloys are theoretically homogeneous under 1 g conditions. However, the homogeneous solidified structure of this alloy is not obtained because thermal convection and non-equilibrium solidification occur. The present investigators have clarified the solidification mechanisms of the eutectic system alloys under 1 g conditions by using the in situ observation method; in particular, the primary crystals of the eutectic system alloys never nucleated in the liquid, but instead did so on the mold wall, and the crystals separated from the mold wall by fluid motion caused by thermal convection. They also found that the equiaxed eutectic grains (eutectic cells) are formed on the primary crystals. In this case, the leading phase of the eutectic must agree with the phase of the primary crystals. In space, no thermal convection occurs so that primary crystals should not move from the mold wall and should not appear inside the solidified structure. Therefore no equiaxed eutectic grains will be formed under microgravity conditions. Past space experiments concerning eutectic alloys were classified into two types of experiments: one with respect to the solidification mechanisms of the eutectic alloys and the other to the unidirectional solidification of this alloy. The former type of experiment has the problem that the solidified structures between microgravity and 1 g conditions show little difference. This is why the flight samples were prepared by the ordinary cast techniques on Earth. Therefore it is impossible to ascertain whether or not the nucleation and growth of primary crystals in the melt occur and if primary crystals influence the formation of the equiaxed eutectic grains. In this experiment, hypo- and hyper-eutectic aluminum copper alloys which are near eutectic point are used. The chemical compositions of the samples are Al-32.4mass%Cu (Hypo-eutectic) and Al-33.5mass%Cu (hyper-eutectic). Long rods for the samples are cast by the Ohno Continuous Casting Process and they show the unidirectionally solidified structure. Each flight and ground sample was made of these same rods. The dimensions of all samples are 4.5 mm in diameter and 23.5 mm in length. Each sample is put in a graphite capsule and then vacuum sealed in a double silica ampoule. Then the ampoule is put in the tantalum cartridge and sealed by electron beam welding. For onbard experiments, a Continuous Heating Furnance (CHF) will be used for melting and solidifying samples under microgravity conditions. Six flight samples will be used. Four samples are hypo-eutectic and two are hyper-eutectic alloys. The surface of the two hypo-eutectic alloy samples are covered with aluminum oxide film to prevent Marangoni convection expected under microgravity conditions. Each sample will be heated to 700 C and held at that temperature for 5 min. After that the samples will be allowed to cool to 500 C in the furnace and they will be taken out of the furnace for He gas cooling. The heating and cooling diagrams for the flight experiments are shown. After collecting the flight samples, the solidified structures of the samples will be examined and the mechanisms of eutectic solidification under microgravity conditions will be determined. It is likely that successful flight experiment results will lead to production of high quality eutectic alloys and eutectic composite materials in space.

Ohno, Atsumi↗
DOE OSTI2022

Fundamental Effects of Al and Ta on Microstructure and Phase Transformations in the Al–Cr–Mo–Ta–Ti Refractory Complex Concentrated Alloy System

The effect of aluminum and tantalum concentrations on a refractory metal complex concentrated alloy is reported, particularly with respect to their effect on microstructure and phase composition of the alloy in cast and annealed form. Alloys with an equiatomic composition, (AlCrMoTaTi), an aluminum-lean composition (Al 0.75 CrMoTaTi), and a tantalum-lean composition (AlCrMoTa 0.75 Ti) are produced via arc melting. The alloys exhibit multiphase structures, confirmed by X-ray diffraction, microstructural characterization, and thermal analysis. The minor off-equiatomic adjustments of aluminum and tantalum in this alloy system did not drastically alter the prevalence of the Cr–Ta-based Laves phase. Correlations between thermodynamic predictions and observed phase transformations via thermal analysis are improved upon refinement of calculations removing impractical intermediate phases. As a result, experimental findings provide information for the refinement of thermodynamic modeling and deliver additional insight into the optimization of alloy compositions within this five-component system.

36 MATERIALS SCIENCE↗
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 NTRS1992

Experiments with the low melting indium-bismuth alloy system

The following is a laboratory experiment designed to create an interest in and to further understanding of materials science. The primary audience for this material is the junior high school or middle school science student having no previous familiarity with the material, other than some knowledge of temperature and the concepts of atoms, elements, compounds, and chemical reactions. The objective of the experiment is to investigate the indium-bismuth alloy system. Near the eutectic composition, the liquidus is well below the boiling point of water, allowing simple, minimal hazard casting experiments. Such phenomena as metal oxidation, formation of intermetallic compound crystals, and an unusual volume increase during solidification could all be directly observed. A key concept for students to absorb is that properties of an alloy (melting point, mechanical behavior) may not correlate with simple interpolation of properties of the pure components. Discussion of other low melting metals and alloys leads to consideration of environmental and toxicity issues, as well as providing some historical context. Wetting behavior can also be explored.

Krepski, Richard P.↗
NASA NTRS1984

Coating with overlay metallic-cermet alloy systems

A base layer of an oxide dispersed, metallic alloy (cermet) is arc plasma sprayed onto a substrate, such as a turbine blade, vane, or the like, which is subjected to high temperature use. A top layer of an oxidation, hot corrosion, erosion resistant alloy of nickel, cobalt, or iron is then arc plasma sprayed onto the base layer. A heat treatment is used to improve the bonding. The base layer serves as an inhibitor to interdiffusion between the protective top layer and the substrate. Otherwise, the 10 protective top layer would rapidly interact detrimentally with the substrate and degrade by spalling of the protective oxides formed on the outer surface at elevated temperatures.

Gedwill, M. A.↗
NASA NTRS2000

Bithermal Low-Cycle Fatigue Evaluation of Automotive Exhaust System Alloy SS409

This investigation provides, for the first time, cyclic strainrange-controlled, thermomechanical fatigue results for the ferritic stainless steel alloy SS409. The alloy has seen extensive application for automotive exhaust system components. The data were generated to calibrate the Total Strain Version of the Strainrange Partitioning (TS-SRP) method for eventual application to the design and durability assessment of automotive exhaust systems. The thermomechanical cyclic lifetime and cyclic stress-strain constitutive behavior for alloy SS409 were measured using bithermal tests cycling between isothermal extremes of 400 and 800 C. Lives ranged up to 10,000 cycles to failure with hold-times of 0.33 to 2.0 minutes. The bithermal fatigue behavior is compared to isothermal, strain-controlled fatigue behavior at both 400 and 800 C. Thermomechanical cycling was found to have a profound detrimental influence on the fatigue failure resistance of SS409 compared to isothermal cycling. Supplementary bithermal cyclic stress-strain constitutive tests with hold-times ranging from 40 seconds up to 1.5 hours were conducted to calibrate the TS-SRP equation for extrapolation to longer lifetime predictions. Observed thermomechanical (bithermal) fatigue lives correlated well with lives calculated using the calibrated TS-SRP equations: 70% of the bithermal fatigue data fall within a factor of 1.2 of calculated life; 85% within a factor of 1.4; and 100% within a factor of 1.8.

Lu, Gui-Ying↗
DOE OSTI2023

A deep neural network regressor for phase constitution estimation in the high entropy alloy system Al-Co-Cr-Fe-Mn-Nb-Ni

High Entropy Alloys (HEAs) are composed of more than one principal element and constitute a major paradigm in metals research. The HEA space is vast and an exhaustive exploration is improbable. Therefore, a thorough estimation of the phases present in the HEA is of paramount importance for alloy design. Machine Learning presents a feasible and non-expensive method for predicting possible new HEAs on-the-fly. A deep neural network (DNN) model for the elemental system of: Mn, Ni, Fe, Al, Cr, Nb, and Co is developed using a dataset generated by high-throughput computational thermodynamic calculations using Thermo-Calc. The features list used for the neural network is developed based on literature and freely available databases. A feature significance analysis matches the reported HEAs phase constitution trends on elemental properties and further expands it by providing so far-overlooked features. The final regressor has a coefficient of determination ( r 2 ) greater than 0.96 for identifying the most recurrent phases and the functionality is tested by running optimization tasks that simulate those required in alloy design. The DNN developed constitutes an example of an emulator that can be used in fast, real-time materials discovery/design tasks.

36 MATERIALS SCIENCE↗
DOE OSTI2026

MoNbTi-based Refractory Multi-principal Element Alloy System: A Review of the Thermodynamic Phase Predictions, Formed Microstructures, and Mechanical Properties as a Function of the Fabrication Methods (AM versus SPS versus VAM)

Abstract Multi-principal element alloys, particularly of refractory compositions, are an increasingly popular candidate for extreme-environment applications, including for next-generation nuclear reactors and in other industries, such as biomedical and aerospace, due to their high strength. The ability to achieve solid-solution microstructures provides these alloys with improved mechanical properties; however, these microstructures are heavily composition- and processing-dependent. In this review, the multi-principal element alloy MoNbTi-based system (with Zr, V, and Cr additions) was selected to compare the effects of elemental composition and processing route on the resulting microstructures and mechanical properties. The review provides insight into identifying the optimal alloy composition and processing route for a balance of desired microstructure and mechanical properties.

Krogh, Kara↗
DOE OSTI2021

Serrated Flow in Alloy Systems

This chapter presents the problem of the complexity of plastic flow in alloys, which is manifested by serrated deformation curves and transient plastic strain localizations. This phenomenon, which uncovers an inherently collective nature of the dynamics of crystal defects, is well known for conventional alloys. Surprisingly, despite the particular microstructure of HEAs, which strongly impacts the microscopic dynamics of defects, not only the HEAs are prone to the macroscopically jerky flow, but the serration patterns display many similar features, thus bearing evidence to similar laws for the collective dynamics. To provide a comprehensive approach to this problem, the chapter is subdivided into two parts. The first part presents the state-of-the art of this research under the angle of distinct regimes of collective dislocation dynamics found in conventional alloys, e.g., self-organized criticality, deterministic chaos, or synchronization. The second part summarizes recent investigations into serrated flows in HEAs, uncovering common and specific types of behaviors. Both parts conclude with the formulation of diverse open questions concerning these strongly coupled fields of research.

Lebyodkin, Mikhail↗