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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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Guided Design of Alloys, Strengthened via Precipitation

Using theoretical and computational guidance, we are designing stronger middle and high-entropy alloys and superalloys for the airspace applications. We focus on improving mechanical properties of materials at cryogenic and elevated temperatures. Here we discuss basic science and fundamental theory that are being used for guided design of next-generation alloys. As examples, we consider the medium-entropy NiCoCr alloy and precipitated superalloys with a local phase transformation strengthening. This research is funded by NASA’s Aeronautics Research Mission Directorate (ARMD) via Transformational Tools and Technologies (TTT) Project.

Alloys↗

Machine Learning Approaches for Rare-Earth Silicate Environmental Barrier Coating Thermochemical and Thermomechanical Property Predictions

Environmental barrier coatings (EBCs) are a necessary enabling technology for the transition from superalloys to silicon carbide (SiC) ceramic matrix composites (CMCs) in gas turbine engines for increased efficiency and decreased fuel costs. SiC-based CMCs are prone to oxidation-based degradation in the engine hot section, and rare-earth (RE) silicates are promising candidates for EBCs due to their close thermal expansion match to the composite substrate and oxidation resistance. However, the design of EBCs is hindered by the large chemical space of candidate materials and the difficulty in obtaining material properties for engineering optimization. This is especially difficult as research continues into mixed-cation or “high-entropy” RE silicates. First-principles computational methods such as density functional theory (DFT) are highly effective at calculating material properties to guide coating design but are limited by their computational cost. Atomistic simulations have the potential to both accelerate property calculations and expand the properties able to be calculated due to their lower computational compared to DFT. However, they require interatomic potentials (IAPs) specific to the material system of interest, and, to our knowledge, there are no suitable IAPs for RE silicates. Machine learning (ML) is a promising technique to accelerate material property predictions indirectly by generating IAPs for atomistic simulations or via direct prediction. In this work, we present two ML approaches to accelerate the calculation of RE silicate properties relevant to EBC design: 1) a ML-derived interatomic potential (IAP) for atomistic simulations of yttrium disilicate (Y2Si2O7) from DFT training data, and 2) a neural network (NN) model to directly predict thermochemical properties of RE silicates and oxides directly from easily obtainable unit cell parameters. Classical MD simulations using the IAP yield lattice properties and bond lengths in good agreement with both DFT and experimental results from x-ray diffraction. Thermodynamic properties calculated using the finite-displacement phonon method and quasi-harmonic approximation were orders of magnitude faster than DFT with good agreement to the DFT results. The IAP was also used to calculate properties such as coefficient of thermal expansion (CTE) that require large simulation supercells and are therefore difficult with DFT. The IAP correctly predicted the anisotropic nature of the CTE in three different phases of Y2Si2O7. The NN model predicts constant pressure heat capacity, Cp, orders of magnitude faster than DFT calculations, which can enable its use as a surrogate model for multiscale simulations. The two methods presented in this work demonstrate the utility of ML for accelerating the prediction of RE silicate properties, which can in turn accelerate EBC design and optimization.

machine learning↗

r-process nucleosynthesis in the high-entropy supernova bubble

We show that the high-temperature, high-entropy evacuated region outside the recent neutron star in a core-collapse supernova may be an ideal r-process site. In this high-entropy environment it is possible that most nucleons are in the form of free neutrons or bound into alpha particles. Thus, there can be many neutrons per seed nucleus even though the material is not particularly neutron rich. The predicted amount of r-process material ejected per event from this environment agrees well with that required by simple galactic evolution arguments. When averaged over regions of different neutron excess in the supernova ejecta, the calculated r-process abundance curve can give a good representation of the solar-system r-process abundances as long as the entropy per baryon is sufficiently high. Neutrino irradiation may aid in smoothing the final abundance distribution.

Meyer, B. S.↗

The alpha-process and the r-process

The paper explores the alpha-rich freeze-out for values of neutron excesses larger than previously treated, and reports the discovery of nuclear systematics that, for neutron excesses greater than about 0.05, allow the creation of heavier elements all the way up to A of about 100, even when most of the ejecta is in the form of heavy elements. It is found that a large part of the nuclear flow in the r-process may be carried by charged particle reactions up to about A of about 100. It is speculated that the site of these processes is the high-entropy 'wind' of a young neutron star in which neutrino energy deposition is driving mass loss. The pass of r-process ejected per supernova is expected to be about 0.0001 solar mass per Type II or Ib supernova, but this is sensitive to details of the presupernova structure, the explosion mechanism, and the amount of material that falls back onto the neutron star when the reverse shock arrives there.

Woosley, S. E.↗

The delayed-detonation model of a type Ia supernovae. 1: The deflagration phase

The nature of the 'delayed detonation' mechanism of Khokhlov for the explosion of Type Ia supernovae is investigated by using two-dimensional numerical hydrodynamics simulations. A new algorithm is used to treat the deflagration front. Assuming that it propagates locally at the laminar flame speed, the deflagration is insufficient to unbind the star. Expansion shuts of the flame; much of this small production of iron group nuclei occurs at lower densities, which reduces the electron-capture problem. The burning front does become wrinkled, but the wavelength of the instability is much larger than the computational grid size and is resolved; this is consistent with previous analysis. Because the degenerate star has an adiabatic exponent only slightly above 4/3, the energy released by deflagration drives a pulsation of large amplitude. During the first expansion phase, adiabatic cooling shuts off the burning, and a Rayleigh-Taylor instability then gives mixing of high-entropy ashes with low-entropy fuel. During the first contraction phase, compressional heating reignites the material. This paper deals with the deflagration phase, from the onset of burning, through expansion and quenching of the flame, to the first contraction.

Arnett, David↗

The delayed-detonation model of Type Ia supernovae. 2: The detonation phase

The investigation, by use of two-dimensional numerical hydrodynamics simulations, of the 'delayed detonation' mechanism of Khokhlov for the explosion of Type Ia supernovae is continued. Previously we found that the deflagration is insufficient to unbind the star. Expansion shuts off the flame; much of this small production of iron group nuclei occurs at lower densities, which reduces the electron-capture problem. Because the degenerate star has an adiabatic exponent only slightly above 4/3, the energy released by deflagration drives a pulsation of large amplitude. During the first expansion phase, adiabatic cooling shuts off the burning, and a Rayleigh-Taylor instability then gives mixing of high-entropy ashes with low-entropy fuel. During the first contraction phase, compressional heating reignites the material. The burning was allowed to develop into a detonation in these nonspherical models. The detonation grows toward spherical symmetry at late times. At these densities (rho approx. 10(exp 7) to 10(exp 8) g cm(exp -3)), either Ni-56 or nuclei of the Si-Ca group are the dominant products of the burning. The bulk yields are sensitive to the density of the star when the transition to detonation occurs. The relevance of the abundances, velocities, mixing, and total energy release to the theory and interpretation of Type Ia supernovae is discussed.

Arnett, David↗

GRX-810: NASA High Temperature Alloy Development for Additive Manufacturing

High-entropy alloys, and by extension, medium entropy alloys are an exciting new class of materials due to their impressive mechanical properties, especially at cryogenic and elevated temperatures. In this study, a novel oxide dispersion strengthened (ODS) NiCoCr-based alloy is presented which exhibits exceptional high temperature properties compared to conventional wrought superalloys. This new ODS alloy, GRX-810, leverages additive manufacturing to disperse nanoscale Y2O3 particles throughout the microstructure without the use of resource intensive processing steps, such as mechanical alloying. Microstructural and mechanical characterization confirms the successful incorporation and dispersion of nano-scale oxides throughout the build volume. As a result, this recently discovered processing route presents a new alloy design and production path that is synergistic between additive manufacturing and dispersion strengthening, possibly enabling a new generation of high-performance alloys.

Tim Smith↗