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At least 739 records · Page 41

Controlling colloidal crystals via morphing energy landscapes and reinforcement learning

We report a feedback control method to remove grain boundaries and produce circular shaped colloidal crystals using morphing energy landscapes and reinforcement learning–based policies. We demonstrate this approach in optical microscopy and computer simulation experiments for colloidal particles in ac electric fields. First, we discover how tunable energy landscape shapes and orientations enhance grain boundary motion and crystal morphology relaxation. Next, reinforcement learning is used to develop an optimized control policy to actuate morphing energy landscapes to produce defect-free crystals orders of magnitude faster than natural relaxation times. Morphing energy landscapes mechanistically enable rapid crystal repair via anisotropic stresses to control defect and shape relaxation without melting. This method is scalable for up to at least N = 10 3 particles with mean process times scaling as N 0.5 . Further scalability is possible by controlling parallel local energy landscapes (e.g., periodic landscapes) to generate large-scale global defect-free hierarchical structures.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Outlook on texture evolution in additively manufactured stainless steels: Prospects for hydrogen embrittlement resistance, overview of mechanical, and solidification behavior

Abstract Realizing application specific manufacture with fusion-based additive manufacturing (F-BAM) processes requires understanding of the physical phenomena that drive evolution of microstructural attributes, such as texture. Current approaches for understanding texture evolution in F-BAM are majorly considerate of the phenomena occurring only during solidification. This hinders the comprehensive understanding and control of texture during F-BAM. In this perspective article, we discuss several physical phenomena occurring during and after solidification that can determine texture in F-BAM processed stainless steels (SS). A crystal plasticity-coupled hydrogen adsorption-diffusion modeling framework is also leveraged to demonstrate the prospects of grain boundary engineering with F-BAM for enhanced hydrogen embrittlement resistance of SS. Implications of varying thermokinetics in F-BAM for solidification behavior of SS are discussed. Additionally, microstructural attributes that are key to high temperature mechanical performance of SS are highlighted. Considerations as outlined in this perspective article will enable grain boundary engineering and application specific microstructural design of SS with F-BAM. Graphical abstract

36 MATERIALS SCIENCE↗

High temperature stabilization of ultrafine grain tungsten alloys through synergistic compositional complexities

Thermally-stabilized fine-grained microstructures in tungsten provide a pathway to harnessing enhanced properties such as a reduced ductile-to-brittle transition temperature and improved strength while mitigating the adverse effects of grain growth and recrystallization. Here, in this study, we employ a material design strategy that relies on grain boundary segregation in the nanocrystalline state driven by alloy thermodynamics balanced with impurity scavenging through in situ formation of kinetically-stabilizing metal carbides. A W-Ti-Cr alloy is designed through lattice Monte Carlo methods and subsequently synthesized in a single-phase nanocrystalline state, which upon annealing, evolves into an ultrafine grained microstructure containing chromium grain boundary segregation collectively with a dispersed TiX (X=C,O) phase through the reaction of titanium with carbon and oxygen impurities. In situ synchrotron X-ray diffraction experiments demonstrate that increased Ti promotes stabilization across a larger temperature range but with diminishing returns above 10 at.% Ti. Long-term stability was confirmed through the retention of the ultrafine grained microstructure for a total of 8 days (192 h) at 1300 °C without grain/carbide growth and/or recrystallization. Our results demonstrate that, through strategic tailoring of composition and microstructure, one can harness the benefits of both thermodynamic and kinetic stabilization mechanisms, opening pathways for future alloy formulations that expand the window of stability.

36 MATERIALS SCIENCE↗

Oxides related to cadmium telluride solar cells

Polycrystalline cadmium telluride (CdTe) is a leading material in photovoltaic technology due to its high absorption coefficient and near-optimum bandgap of 1.44 eV. It is known that CdTe film processing can promote surface oxidation depending on the growth environment and upon exposure to different oxidation conditions. For example, CdTeO3 forms when the CdTe film is treated in heated dry air, while in humid air, CdTe2O5 is detected. These oxides feature tellurium in the oxidation state +4 compared to the +2 state in CdTe. Other possible relevant oxides are CdO, TeO2, and TeO3. Using hybrid density functional calculations, we studied the electronic structure of these oxide materials and their band alignment to CdTe, which are essential parameters in the characterization of the interfaces at grain boundaries. The goal is to understand their stability and possible effects on passivating grain boundaries. The results are compared to the available experimental data.

14 SOLAR ENERGY↗

A mechanistic model for creep and thermal aging in Alloy 709

This report describes a physics-based model for creep and thermal aging in Alloy 709. Alloy 709 is an advanced austenitic alloy, targeted for use in future Sodium Fast Reactors (SFRs) and other advanced reactors. The material has superior high temperature properties compared to currently qualified 316 and 304 stainless steels. However, the available creep and thermal aging test database for Alloy 709 is significantly more limited compared to the historical materials. The physics-based model developed here is one way to accelerate the qualification of the material by providing more accurate long-term predictions for creep properties and thermal aging, compared to current empirical time-extrapolate techniques. The crystal plasticity finite element model is used to predict the deformation and failure of alloy 709. The same setup for the CPFE model is used in both the baseline model calibration process and the simulation campaigns for parameter inference. Specific constitutive choices are made for Alloy 709 to capture the primary deformation mechanisms. The dislocation creep formulation developed by Hu and Cocks is extended to account for coupled precipitation formation and the grain boundary cavitation model developed by Sham, Needleman, et al. is used to model grain boundary cavitation-induced failure. A novel update algorithm is proposed to render the semi-discrete constitutive update for the Sham-Needleman model unconditionally stable. A progressive calibration approach is adopted based on the observations that several types of material responses can be effectively decoupled. A surrogate model is trained based on full-fledged CPFE simulations to accelerate the forward model evaluations, and stochastic variational inference (SVI) is used to calibrate the unknown microstructural model parameters. The calibrated mechanistic model is used to predict the long-term creep life of Alloy 709, and the predictions are compared against classical empirical approaches.

36 MATERIALS SCIENCE↗

On relationship between microfissuring and microstructure in the HAZ of Inconel 718

Inconel 718, as well as many other metals, is susceptible to intergranular hot cracking in the weld heat-affected-zone (HAZ). These cracks form near the solidus temperature of the metal during the welding process. This problem is of particular concern to NASA/MSFC because the SSME is primarily constructed of welded Inconel 718. The present program studied microfissuring in the weld HAZ of Inconel 718 by simulating HAZ thermal cycles with the Gleeble machine. Previous researchers have studied the instantaneous mechanical properties of the HAZ using the Gleeble. The present study examines the instantaneous microstructure of the HAZ. This approach showed that second phase structures, high in niobium, melt and wet the grain boundaries in the HAZ during welding. It is postulated that the resultant HAZ grain boundaries, enriched in niobium, act as preferred sites for microfissure nucleation as the weld zone cools.

Thompson, R. G.↗

Low temperature diffusion coefficients in the Fe-Ni and FeNiP systems: Application to meteorite cooling rates

The interdiffusion coefficient of FeNi in fcc taenite (gamma) of Fe-Ni and Fe-Ni-0.2 P alloys was measured as a function of temperature between 600 and 900 C. This temperature range is directly applicable to the nucleation and growth of the Widmanstatten pattern in iron meteorites and metal regions of stony and stony-iron meteorites. Diffusion couples were made from FeNi or FeNiP alloys which ensured that the couples were in the taenite phase at the diffusion temperature. The presence or absence of grain boundary diffusion was determined by measuring the Ni profile normal to the existing grain boundaries with the AEM. Ignoring any variation of interdiffusion coefficient with composition, the measured data was plotted versus the reciprocal of the diffusion temperature. The FeNi data generally follow the extrapolated Goldstein, et al. (1965) data from high temperatures. The FeNiP data indicates that small additions of P (0.2 wt%) cause a 3 to 10 fold increase in the FeNi interdifussion coefficient increasing with decreasing temperature. This increase is about the same as that predicted by Narayan and Goldstein (1983) at the Widmanstatten growth temperature.

Dean, D. C.↗

Mechanical testing of large thallium doped sodium iodide single crystals

The findings of mechanical tests performed on five thallium-doped sodium iodide NaI(Tl) crystals are presented. These crystals are all in the shape of circular flat plates, 20.0 in. in diameter an d0.5 in. thick. The test setup, testing procedure, and the test data are presented. Large crystals exhibit a high degree of material plasticity, as well as a much higher strength than previously anticipated, on the order of 500 psi. Also revealed from the testing is the fact that crystal with a large number of grain boundaries developed less plasticity, and therefore less permanent deformation, than those with fewer grain boundaries.

Lee, H. M.↗

Diffusivity in Alumina Scales Grown on Al-MAX Phases

Ti3AlC2, Ti2AlC, and Cr2AlC are oxidation resistant MAX phase compounds distinguished by the formation of protective Al2O3 scales with well controlled kinetics. A modified Wagner treatment was used to obtain interfacial grain boundary diffusivity, deltaD(sub gb,O,int.), from scale growth rates and corresponding grain size. It is based on the p(O2)(exp -1/6) dependency of the double charged oxygen vacancy and oxygen diffusivity, coupled with the effective diffusion constant for short circuit grain boundary paths. Data from the literature for MAX phases was analyzed accordingly, and deltaD(sub gb,O,int.) was found to nearly coincide with the Arrhenius line developed for Zr-doped FeCrAl, where: deltaD(sub gb,O,int.) = 1.8x10(exp -10) exp(-375 kJ/RT) cubic meters/s. Furthermore, this oxidation relation suggests the more general format applicable to bulk samples under ambient conditions: deltaD(sub gb,O) = 7.567x10(exp -8) exp(-544 kJ/RT) p(O2)(exp -1/6) cubic meters/[s x Pa(exp -1/6)]. Data from many other FeCrAl(X) studies were similarly assessed to show general agreement with the relation for deltaD(sub gb,O,int.). This analysis reinforces the view that protective alumina scales grow by similar mechanisms for these Al-MAX phases and oxidation resistant FeCrAl alloys.

aluminum oxide↗

Partitioning of tramp elements Cu and Si in a Ni-based superalloy and their effect on creep properties

An alloy's processing history, including melting, remelting or the choice of stock material, affects its purity and eventually involves tramp element pickup or retention. Herein, variants of a novel Ni-based superalloy were manufactured with different levels of purity. The so-called low purity alloys contained 0.138 wt. % Cu and 0.019 wt. % Si while the Cu and Si levels were below x-ray fluorescence (XRF) detection limits of 0.003 and 0.010 wt. %, respectively, in the high purity ingots. Atom-probe tomography (APT) was carried out and revealed Si partitioning at the following interfaces: grain boundaries, MC carbide/γ, M 3 B 2 boride/$γ$ and M 3 B 2 boride/$γ$'. Copper was found to primarily segregate to the $γ$' precipitates. An average of 2.4 × decrease in creep life and 4.3 × decrease in creep ductility was measured in the low purity alloys, which was attributed to the embrittlement caused by Si segregation to grain boundaries. Furthermore, the positive effect of B on the creep properties was mitigated by the presence of Si. Thermodynamic predictions for the matrix and γ' precipitate compositions represented the trends observed experimentally although the extent of preferential partitioning lacks accuracy. Monte Carlo simulations were performed to describe the partitioning of Cu and Si atoms to either $γ$ or $γ$' phases.

36 MATERIALS SCIENCE↗

Morphology and elemental composition of a new iron-rich ferrite phase in highly irradiated austenitic steel

Here, elemental composition and morphology of a previously unidentified radiation-induced ferrite phase were investigated in a 300-series steel irradiated by neutrons in-service up to 57.6 dpa. Specimens of 18Cr-10Ni-Ti stainless steel (AISI 321 analog) were cut from a hexagonal wrapper of a fuel assembly irradiated in the BN-350 sodium-cooled fast reactor. An Fe-rich bcc-phase was observed primarily on grain boundaries. In this phase, the concentration of Cr is ~8–12% (compared to ~19% in the matrix), the concentration of Ni is ~1.5–3% (~9% in the bulk material), and the concentration of Mn is ~0.23% (1.3% in the matrix). This Fe-rich phase is distinctly different from the retained-ferrite phase, commonly found in commercial austenitic steels. The extensive appearance of this Fe-rich ferrite on grain boundaries suggests that enhanced surface–intergranular corrosion may occur in water-cooled power reactors, arising from the low Ni, Mn, and Cr concentrations in this phase.

36 MATERIALS SCIENCE↗

The radiation instability of thermally stable nanocrystalline platinum gold

Here, recent experimentally validated alloy design theories have demonstrated nanocrystalline binary alloys that are stable against thermally induced grain growth. An open question is whether such thermal stability also translates to stability under irradiation. In this study, we investigate the response to heavy ion irradiation of a nanocrystalline platinum gold alloy that is known to be thermally stable from previous studies. Heavy ion irradiation was conducted at both room temperature and elevated temperatures on films of nanocrystalline platinum and platinum gold. Using scanning/transmission electron microscopy equipped with energy-dispersive spectroscopy and automated crystallographic orientation mapping, we observe substantial grain growth in the irradiated area compared to the controlled area beyond the range of heavy ions, as well as compositional redistribution under these conditions, and discuss mechanisms underpinning this instability. These findings highlight that grain boundary stability against one external stimulus, such as heat, does not always translate into grain boundary stability under other stimuli, such as displacement damage.

36 MATERIALS SCIENCE↗

Quantitative analysis of three-dimensional fatigue crack path selection in Mg alloy WE43 using high-energy X-ray diffraction microscopy

Fatigue short-cracks in Mg alloys display complex growth behavior due to high plastic anisotropy and crack path dependence on local microstructural features. In this study, the three-dimensional crystallography of short-crack paths in Mg alloy WE43 was characterized by mapping near-field high-energy X-ray diffraction microscopy (HEDM) reconstructed grain maps to high-resolution X-ray CT reconstructions of the fracture surfaces in the crack initiation and short-crack growth regions of six ultrasonic fatigue specimens. Crack–grain–boundary intersections were analyzed at 81 locations across the six crack paths. The basal intragranular, non-basal intragranular, or intergranular character of short-crack growth following each boundary intersection was correlated to crystallographic and geometric parameters of the trailing and leading grains, three-dimensional grain boundary plane, and advancing crack front. The results indicate that crack paths are dependent on the combined crystallographic and geometric character of the local microstructure, and crack path prediction can be improved by use of dimensionality reduction on subsets of high-linear-correlation microstructural parameters.

36 MATERIALS SCIENCE↗

Evolution of mare basalts - The complexity of the U-Th-Pb system

An attempt has been made to gain more insight into mare-basalt evolution by performing a very detailed leaching and mineral-separation U-Th-Pb systematics study on mare basalt 15085. It is found that about 20-50% of the U, Th, and Pb reside on the grain boundaries or in the mesostasis and that the Pb-207/Pb-206 ratios of the grain boundaries and crystal interiors are distinctly different. These distinct trends appear to represent either continuous or episodic postcrystallizational disturbances to the U-Th-Pb system of this rock. Using U and Pb partition coefficients, it is concluded that existing two- and three-stage U-Pb evolution models do not accurately describe mare-basalt genesis. An alternative two-stage + KREEP mixing model is proposed as a simple approximation to U-Pb evolution in lunar rocks. Most Rb-Sr and Sm-Nd data are compatible with this model.

Unruh, D. M.↗

Stochastic modeling of crack initiation and short-crack growth under creep and creep-fatigue conditions

A simplified stochastic model is proposed for crack initiation and short-crack growth under creep and creep-fatigue conditions. Material inhomogeneity provides the random nature of crack initiation and early growth. In the model, the influence of microstructure is introduced by the variability of: (1) damage accumulation along grain boundaries, (2) critical damage required for crack initiation or growth, and (3) the grain-boundary length. The probabilities of crack initiation and growth are derived by using convolution integrals. The model is calibrated and used to predict the crack density and crack-growth rate of short cracks of 304 stainless steel under creep and creep-fatigue conditions. The mean-crack initiation lives are predicted to be within an average deviation of about 10 percent from the experimental results. The predicted cumulative distributions of crack-growth rate follow the experimental data closely. The applicability of the simplified stochastic model is discussed and the future research direction is outlined.

Kitamura, Takayuki↗

Stochastic modeling of crack initiation and short-crack growth under creep and creep-fatigue conditions

A simplified stochastic model is proposed for crack initiation and short-crack growth under creep and creep-fatigue conditions. Material inhomogeneity provides the random nature of crack initiation and early growth. In the model, the influence of microstructure is introduced by the variability of: (1) damage accumulation along grain boundaries, (2) critical damage required for crack initiation or growth, and (3) the grain-boundary length. The probabilities of crack initiation and growth are derived by using convolution integrals. The model is calibrated and used to predict the crack density and crack-growth rate of short cracks of 304 stainless steel under creep and creep-fatigue conditions. The mean-crack initiation lives are predicted to be within an average deviation of about 10 percent from the experimental results. The predicted comulative distributions of crack-growth rate follow the experimental data closely. The applicability of the simplified stochastic model is discussed and the future research direction is outlined.

Kitamura, Takayuki↗

Method Developed for Improving the Thermomechanical Properties of Silicon Carbide Matrix Composites

Today, a major thrust for achieving engine components with improved thermal capability is the development of fiber-reinforced silicon-carbide (SiC) matrix composites. These materials are not only lighter and capable of higher use temperatures than state-of-the-art metallic alloys and oxide matrix composites (approx. 1100 C), but they can provide significantly better static and dynamic toughness than unreinforced silicon-based monolithic ceramics. However, for successful application in advanced engine systems, the SiC matrix composites should be able to withstand component service stresses and temperatures for the desired component lifetime. Since the high-temperature structural life of ceramic materials is typically controlled by creep-induced flaw growth, a key composite property requirement is the ability to display high creep resistance under these conditions. Also, because of the possibility of severe thermal gradients in the components, the composites should provide maximum thermal conductivity to minimize the development of thermal stresses. State-of-the-art SiC matrix composites are typically fabricated via a three-step process: (1) fabrication of a component-shaped architectural preform reinforced by high-performance fibers, (2) chemical vapor infiltration of a fiber coating material such as boron nitride (BN) into the preform, and (3) infiltration of a SiC matrix into the remaining porous areas in the preform. Generally, the highest performing composites have matrices fabricated by the CVI process, which produces a SiC matrix typically more thermally stable and denser than matrices formed by other approaches. As such, the CVI SiC matrix is able to provide better environmental protection to the coated fibers, plus provide the composite with better resistance to crack propagation. Also, the denser CVI SiC matrix should provide optimal creep resistance and thermal conductivity to the composite. However, for adequate preform infiltration, the CVI SiC matrix process typically has to be conducted at temperatures below 1100 C, which results in a SiC matrix that is fairly dense, but contains metastable atomic defects and is nonstoichiometric because of a small amount of excess silicon. Because these defects typically exist at the matrix grain boundaries, they can scatter thermal phonons and degrade matrix creep resistance by enhancing grain-boundary sliding. To eliminate these defects and improve the thermomechanical properties of ceramic composites with CVI SiC matrices, researchers at the NASA Glenn Research Center developed a high-temperature treatment process that can be used after the CVI SiC matrix is deposited into the fiber preform.

Bhatt, Ramakrishna T.↗

Atomistic study of silicon alloying in the spallation behavior of nanocrystalline aluminum systems

Here, the effect of concentration of the alloying element silicon (Si) on the shock and spall response of aluminum (Al) is studied using classical molecular dynamics (MD) simulations. Silicon is distributed as individual grains and as grain boundaries and the dynamic response under shock is studied for an impact velocity of 1000 m/s. A general trend observed here is that the spallation is almost exclusively intergranular and limited to Al-Si interfaces. The spall strengths are observed to a) decrease with an increase in alloying of Si as grains and b) show little increase for up to 50% grain boundary segregation. An increase in grain size of the whole system showed negligible differences in spall strength, highlighting the significance of concentration of the alloying species rather than its grain size. These results provide an atomistic understanding of light-weight metallic systems under shock compression and pave the way for designing multiphase metal matrix alloys and composites for defense/armor applications.

36 MATERIALS SCIENCE↗