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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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At least 1,423 records · Page 79
All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

Intergranular Strain Evolution During Biaxial Loading: A Multiscale FE-FFT Approach

Predicting the macroscopic and microscopic mechanical response of metals and alloys subjected to complex loading conditions necessarily requires a synergistic combination of multiscale material models and characterization techniques. This article focuses on the use of a multiscale approach to study the difference between intergranular lattice strain evolution for various grain families measured during in situ neutron diffraction on dog bone and cruciform 316L samples. At the macroscale, finite element simulations capture the complex coupling between applied forces and gauge stresses in cruciform geometries. The predicted gauge stresses are used as macroscopic boundary conditions to drive a mesoscale full-field elasto-viscoplastic fast Fourier transform crystal plasticity model. The results highlight the role of grain neighborhood on the intergranular strain evolution under uniaxial and equibiaxial loading.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Low-Field Alignment of Anisotropic Bonded Magnets for Additive Manufacturing of Permanent Magnet Motors

Additive manufacturing techniques for fabricating bonded magnets have the potential to reduce manufacturing cost and time-to-market of products and address the criticality of rare-earth elements (REEs), which is a concern for economic design of dependent applications such as permanent magnet machines. We investigated the magnetic alignment of anisotropic bonded magnet material comprising 65 vol.% Nd-Fe-B in nylon-12 produced by extrusion in a 20-W brushless direct current surface permanent magnet motor for submersible water pump application using finite element analysis. The results predict that sufficient alignment for this application could be obtained at low alignment fields (μoH ≤ 1 T) with a reduction in the volume of critical materials by up to 40% compared with isotropic permanent magnets. Furthermore, this demonstrates the economic feasibility of incorporating a magnetic alignment field source into additive manufacturing systems for bonded magnets, and the potential of aligned anisotropic bonded magnets to address REE criticality.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Semiconductor activated terahertz metamaterials

Metamaterials have been developed as a new class of artificial effective media realizing many exotic phenomena and unique properties not normally found in nature. Metamaterials enable functionality through structure design, facilitating applications by addressing the severe material issues in the terahertz frequency range. Consequently, prototype functional terahertz devices have been demonstrated, including filters, antireflection coatings, perfect absorbers, polarization converters, and arbitrary wavefront shaping devices. Further integration of functional materials into metamaterial structures have enabled actively and dynamically switchable and frequency tunable terahertz metamaterials through the application of external stimuli. The enhanced light-matter interactions in active terahertz metamaterials may result in unprecedented control and manipulation of terahertz radiation, forming the foundation of many terahertz applications. In this paper, we review the progress during the past few years in this rapidly growing research field. We particularly focus on the design principles and realization of functionalities using single-layer and few-layer terahertz planar metamaterials, and active terahertz metamaterials through the integration of semiconductors to achieve switchable and frequency-tunable response.

36 MATERIALS SCIENCE↗
DOE OSTI2016

On capturing the grain-scale elastic and plastic anisotropy of alpha-Ti with spherical nanoindentation and electron back-scattered diffraction

Here, spherical nanoindentation combined with electron back-scattered diffraction has been employed to characterize the grain-scale elastic and plastic anisotropy of single crystal alpha-Ti of two different compositions (in two different titanium alloys). Data analyses protocols needed to reliably extract the desired properties of interest are extended and demonstrated in this paper. Specifically, the grain-scale mechanical response is extracted in the form of indentation stress-strain curves for commercially pure (CP-Ti) alpha-Ti and alloyed (Ti-64) titanium from measurements on polycrystalline samples. The results are compared with responses of single crystals and nanoindentation tests (hardness and modulus) from the literature, and the measured indentation moduli are validated using crystal-elastic finite element simulations. The results obtained in this study show that (i) it is possible to characterize reliably the elastic and plastic anisotropy of alpha-Ti (hcp) of varying alloying contents with spherical nanoindentation stress-strain curves, (ii) the indentation modulus of alpha-Ti-64 is 5–10% less than CP-Ti, and (iii) the indentation yield strength of alpha-Ti-64 is 50–80% higher than CP-Ti.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Ballistic-diffusive phonon heat transport across grain boundaries

The propagation of a heat pulse in a single crystal and across grain boundaries (GBs) is simulated here using a concurrent atomistic-continuum method furnished with a coherent phonon pulse model. With a heat pulse constructed based on a Bose-Einstein distribution of phonons, this work has reproduced the phenomenon of phonon focusing in single and polycrystalline materials. Simulation results provide visual evidence that the propagation of a heat pulse in crystalline solids with or without GBs is partially ballistic and partially diffusive, i.e., there is a co-existence of ballistic and diffusive thermal transport, with the long-wavelength phonons traveling ballistically while the short-wavelength phonons scatter with each other and travel diffusively. To gain a quantitative understanding of GB thermal resistance, the kinetic energy transmitted across GBs is monitored on the fly and the time-dependent energy transmission for each specimen is measured; the contributions of coherent and incoherent phonon transport to the energy transmission are estimated. Simulation results reveal that the presence of GBs modifies the nature of thermal transport, with the coherent long-wavelength phonons dominating the heat conduction in materials with GBs. In addition, it is found that phonon-GB interactions can result in reconstruction of GBs.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Switchable polar spirals in tricolor oxide superlattices

There are increasing evidences that ferroelectric states at the nanoscale can exhibit fascinating topological structures including polar vortices and skyrmions, akin to those observed in the ferromagnetic systems. Here we report the discovery of a new type of polar topological structure, an ordered array of nanoscale spirals, in the PbTiO 3 /BiFeO 3 /SrTiO 3 tricolor ferroelectric superlattice system obtained via phase-field simulations. This polar spiral structure is composed of fine ordered semi-vortex arrays with vortex cores forming a wavy distribution. It is demonstrated that the tricolor system has an ultrahigh Curie temperature of ~1000 K and a temperature of ~800 K for the phase transformation from spiral structure to in-plane orthorhombic domain structure, demonstrating a great thermal stability. The periodicity phase-diagram is constructed, showing multiple phases from inplane domain, polar spiral, and polar vortex to flux-closure with increasing ferroelectric layer thickness. Moreover, the spiral structure has a net in-plane polarization that could be switched by an experimentally-feasible irrotational in-plane field. The switching process involves a metastable vortex state and is fully reversible. This discovery could open up a new routine to design novel multiferroic topological structures with enhanced stability and tunability towards potential future applications in next-generation electronics.

36 MATERIALS SCIENCE↗
DOE OSTI2020

In Situ Micro-Pillar Compression to Examine Radiation-Induced Hardening Mechanisms of FeCrAl Alloys

Here, the effects of 5 MeV Fe 2+ ion irradiation at 300°C on the microstructure evolution and deformation behavior of a FeCrAl C26M alloy are presented. It has been found that dislocation loop density increases an order of magnitude from 1 dpa to 16 dpa irradiations, whereas, the dislocation loop size saturates with increasing damage. Micropillars, 600 nm in diameter and 1.3 µm in height, were fabricated and compressed inside grains with <001>, <011> and <111> crystallographic orientations, respectively. {112} <111> has been identified as the primary slip system in both unirradiated and irradiated alloy. The increase in yield stress after irradiation is observed with measurable variation along <001> and <011> vs. along <111>. By applying the Orowan dispersed barrier model, the increase of yield stress is found mainly due to the slip resistance of radiation generated defect loops. Detailed transmission electron microscopy (TEM) studies were performed to quantify the Burgers vector and the distribution of irradiation induced dislocations at elevated strains. It is revealed that localized shear instability is caused by avalanche slip events of ½<111> dislocations gliding out of tested pillars. Simultaneously, a large number of sessile/immobile <100> dislocations formed in the vicinity of slip band, leading to the hardening at elevated strains.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Mechanical properties of an Al 10 Nb 20 Ta 15 Ti 30 V 5 Zr 20 A2/B2 refractory superalloy and its constituent phases

Refractory superalloys (RSAs) are a new class of high-temperature structural materials consisting of a nanometer-sized mixture of two coherent A2 (disordered BCC) and B2 (ordered) phases. While these RSAs typically exhibit superior mechanical properties at elevated temperatures, they suffer from limited plasticity at lower temperatures, often attributed to the continuous ordered B2 matrix in these two-phase alloys. To knowledgably control the microstructure and mechanical properties of these alloys, the properties of the constitutive phases in RSAs should be known. Currently this information is absent. Here, in the present work, the microstructure and mechanical properties (at 20–1200 °C) of a candidate Al 0.5 NbTa 0.8 Ti 1.5 V 0.2 Zr RSA and two single-phase alloys, which compositions correspond to the compositions of the A2 and B2 phases in the selected RSA, are reported. Interestingly, and quite unexpectedly, the intrinsic mechanical behavior of the constituent A2 and B2 phases, deciphered for the first time in the present study, revealed that they are softer and substantially more ductile than the parent two-phase RSA. Furthermore, the ordered B2 phase exhibits a deformation twinning mechanism leading to twinning induced plasticity (TWIP) coupled with a low APB energy and activity of 1/2<111> dislocations. These mechanisms are thought to be responsible for the high plasticity of the ordered B2 phase. The results presented here question the current assumption that the ordered B2 phase in these RSAs has limited plasticity and strongly indicate that the nature of the B2/A2 interface boundaries and coherency strengthening play an important role in controlling the mechanical properties of the two-phase RSA.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Aerogel-derived nickel-iron oxide catalysts for oxygen evolution reaction in alkaline media

Anion exchange membrane water electrolyzers (AEMWEs) can generate hydrogen with a pure water feed using noble metal-free catalysts. Here, the development of highly active and stable catalysts for oxygen evolution reaction (OER) is required for improving performance of AEMWEs systems. Ni-Fe (oxy)hydroxides show high OER catalytic activity in alkaline media, but typically have low surface area. In this work, we investigate a series of Ni-Fe oxides with high surface area and disordered morphology, obtained using an aerogel synthesis method. We evaluate the impact of different synthesis variables on the OER activity and demonstrate that heat treatment at high temperatures generates more ordered structure, resulting in a decrease in OER activity. Advanced characterization reveals that maintaining highly disordered and porous structure of the aerogel is essential to achieving high OER activity, as it enables the formation of highly OER-active lamellar structures of the catalyst.

36 MATERIALS SCIENCE↗
DOE OSTI2022

“Self-trapping” in solar cell hybrid inorganic-organic perovskite absorbers

In the simplest picture, a “self-trapped” polaron forms when an excess electron or hole deforms a crystal lattice, creating a potential well with bound states. Properties of self-trapped polarons in methylammonium lead iodide perovskite (MAPbI 3 ), which is widely used as solar cell absorber, are of great interest, and are a subject of ongoing investigations and debates concerning the existence of large polarons with the co-presence of metastable self-trapping. Herein, we employ a self-interaction-free density functional theory method to investigate the stability of small polarons in tetragonal MAPbI 3 phase. The electron small polaron is found to be unstable, while the hole small polaron is found to be metastable at realistic operation temperatures of solar cells. Further, the hole polaron is found to have a hole band close to the conduction band, which in conjunction with its metastability suggests that small polarons will have an appreciable effect on charge-carrier recombinations in MAPbI 3 . Further, in this study, we posit that the existence of the metastable polarons in addition to the large polarons may explain the experimentally observed non-monotonic temperature dependence of bimolecular charge-carrier recombination rate in tetragonal MAPbI 3 phase.

14 SOLAR ENERGY↗
DOE OSTI2016

Renormalization of optical transition strengths in semiconductor nanoparticles due to band mixing

We report that unique optical properties of semiconductor nanoparticles (SN) make them very promising in the multitude of applications including lasing, light emission and photovoltaics. In many of these applications it is imperative to understand the physics of interaction of electrons in a SN with external electromagnetic fields on the quantitative level. In particular, the strength of electron–photon coupling determines such important SN parameters as the radiative lifetime and absorption cross section. This strength is often assumed to be fully encoded by the so called Kane momentum matrix element. This parameter, however, pertains to a bulk semiconductor material and, as such, is not sensitive to the quantum confinement effects in SNs. In this work we demonstrate that the quantum confinement, via the so called band mixing, can result in a significant suppression of the strength of electron interaction with electromagnetic field. Within the envelope function formalism we show how this suppression can be described by introducing an effective energy-dependent Kane momentum. Then, the effect of band mixing on the efficiencies of various photoinduced processes can be fully captured by the conventional formulae (e.g., spontaneous emission rate), once the conventional Kane momentum is substituted with the renormalized energy-dependent Kane momentum introduced in here. Lastly, as an example, we evaluate the energy-dependent Kane momentum for spherical PbSe and PbS SNs (i.e., quantum dots) and show that neglecting band mixing in these systems can result in the overestimation of absorption cross sections and emission rates by a factor of ~2.

36 MATERIALS SCIENCE↗
DOE OSTI2020

A machine learning approach for increased throughput of density functional theory substitutional alloy studies

In this study, a machine learning-based technique is developed to reduce the computational cost required to explore large design spaces of substitutional alloys. The first advancement is based on a neural network (NN) approach to predict the initial position of minority and majority ions prior to DFT relaxation. The second advancement is to allow the NN to predict the total energy for every possibility minority ion position and select the most stable configuration in the absence of relaxing each trial minority configuration. A bismuth oxide materials system, (Bi x La y Yb z ) 2 MoO 6 , was used as the model system to demonstrate the developed methods and quantify the resulting computational speedup. Compared to a brute force method that requires the calculation of every permutation of minority configuration and subsequent DFT relaxation, a 1.3× speedup was realized if the NN predicted the initial configuration of ions prior to relaxation. Implementation of the second advancement allowed the NN to predict the total energy for all possible trial configurations and downselect the most stable configurations prior to relaxation, resulting in a speedup of approximately 37×. Validation was done by comparing position and energy between the NN and DFT predictions. A maximum position vector mean squared error (MSE) of 1.6 × 10 -2 and a maximum energy MSE of 2.3 × 10 -7 was predicted for the worst case configuration. This method demonstrates a significant computational speedup, which has the potential for even greater computational savings for larger compositional design spaces.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Tight-binding study of beryllium

In this work, we have applied the Naval Research Laboratory Tight-binding (NRL-TB) Method to the hcp alkaline-earth metal Beryllium. This approach consists of fitting to energy band and total energy data generated by the Linearized Augmented Plane Wave (LAPW) for the fcc, bcc, sc, and hcp structures as a function of volume. First, we found that using the Generalized Gradient Approximation (GGA) for the input data secures a better agreement to experimental volumes than the LDA. Second, we found that including small volumes to the fit is needed to get TB parameters that are transferable enough to successfully predict the energies of structures that were not fitted, and to perform molecular dynamics (MD) simulations. The non-orthogonal Hamiltonian obtained, is successful in correctly predicting the hcp lattice as the ground state of Be and finding eight other structures, that were not fitted to LAPW, positioned at higher energies. In addition, the NRL-TB produces accurate energy bands, densities of states, elastic constants, the Bain path and several quantities derived from MD simulations.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Hydrogen and water interactions with CrMnFeCoNi alloy from density functional theory calculations

High entropy alloys (HEAs) are a promising class of materials with remarkable mechanical and catalytic properties. Among these, the quinary CrMnFeCoNi alloy (also called “Cantor alloy”) has attracted considerable attention given its thermodynamic stability and remarkable mechanical properties under different temperatures. Given that various degradation mechanisms involve multiple contaminants, such as hydrogen and water in hydrogen embrittlement and surface poisoning, respectively, understanding their interactions with the Cantor alloy is critical for its practical applications as structural, nuclear, or hydrogen storage material. In this work, we perform first-principles calculations based on Density Functional Theory (DFT) to investigate such interactions when considering various microstructures, including bulk materials and those containing certain defects, such as grain boundaries, stacking faults, and vacancies. We also employ Global Sensitivity Analysis to identify the importance of different factors in the stability of the impurities. We find that the accuracy of the H formation energy is significantly affected by spin polarization and chemical short-range order. The study also identifies a strong tendency for hydrogen interstitials to segregate to Σ5(210)/[001] symmetric tilt grain boundary, even when H concentrations are high, suggesting that a certain type of grain boundaries acts as H sinks within the alloy. Further, this result is reinforced by the low formation energy of vacancy-hydrogen complexes, which can contain multiple hydrogen atoms. Finally, the surface reactivity analysis reveals that the adsorption energy of oxygen and hydroxyl groups is highly sensitive to the specific metal atom involved in the binding, with a clear preference for chromium atoms, which could have implications for the alloy’s oxidation and corrosion behavior.

36 MATERIALS SCIENCE↗
DOE OSTI2017

A crystal plasticity model incorporating the effects of precipitates in superalloys: Application to tensile, compressive, and cyclic deformation of Inconel 718

An elasto-plastic polycrystal plasticity model is developed and applied to an Inconel 718 (IN718) superalloy that was produced by additive manufacturing (AM). The model takes into account the contributions of solid solution, precipitates shearing, and grain size and shape effects into the initial slip resistance. Non-Schmid effects and backstress are also included in the crystal plasticity model for activating slip. The hardening law for the critical resolved shear stress is based on the evolution of dislocation density. In using the same set of material and physical parameters, the model is compared against a suite of compression, tension, and large-strain cyclic mechanical test data applied in different AM build directions. We demonstrate that the model is capable of predicting the particularities of both monotonic and cyclic deformation to large strains of the alloy, including decreasing hardening rate during monotonic loading, the non-linear unloading upon the load reversal, the Bauschinger effect, the hardening rate change during loading in the reverse direction as well as plastic anisotropy and the concomitant microstructure evolution. It is anticipated that the general model developed here can be applied to other multiphase alloys containing precipitates.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Microstructure, compression properties, and oxidation behavior of Hf-25Ta-5Me alloys (Me is Mo, Nb, W, 0.5Mo + 0.5 W, Cr, or Zr)

Hf–Ta based alloys have recently been investigated as potential candidates for high-temperature structural applications. While most attentions have been given to the properties above ~1200 °C where the alloys are mainly single-phase BCC structures and have excellent oxidation performance due to formation of super-oxides, structural properties at lower temperatures are equally important for applications in which an alloy may experience a range of temperatures. In the present work, microstructure, phase composition, mechanical properties and oxidation behavior of six Hf-25Ta-5Me alloys (Me is Mo (HTM alloy), W (HTW), 0.5Mo + 0.5 W (HTMW), Cr (HTC) or Zr (HTZ), the compositions are in at.%) are reported at temperatures below the eutectoid transformation. The alloys were prepared by arc melting followed by hot isostatic pressing for 3 h at 1400 °C and 207 MPa. All the alloys display coarse grains of partially or fully transformed (by a eutectoid reaction) high-temperature BCC phase. The eutectoid regions consist of fine lamellae of Hf-rich HCP and Ta-rich BCC phases. The ternary alloys containing W or Cr also contained small amounts of a cubic Laves phase. At 25 °C, the HTW alloy was the strongest (yield stress σ y = 1966 MPa) but brittle and HTZ was the weakest (σ y = 1120 MPa) but ductile among the studied alloys. Other alloys showed intermediate behaviors. In general, the room temperature ductility of the alloys increased with decreasing σy. All alloys maintained high strength up to 800 °C, but displayed a noticeable strength decrease at 1000 °C. At 1000 °C, HTMW was the strongest alloy (σ y = 468 MPa) and HTC was the weakest alloy (σ y = 368 MPa). All alloys had excellent deformability at 1000 °C. Oxidation behavior of the alloys was studied at 800 °C and 1000 °C and compared with that of Hf–27Ta binary alloy. Although the ternary additions improved oxidation resistance, overall oxidation performance of the studied alloys at 800 °C and 1000 °C was poor.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Synthesis and characterization of the heavy-fermion compound CePtAl 4 Ge 2

Here, we report the synthesis of the Ce-based quaternary compound CePtAl 4 Ge 2 that crystallizes in the trigonal structure (space group R 3¯m, 166) with unit cell parameters, a = 4.1995(5) Å, c = 31.851(7) Å, and γ = 120°. Powder X-ray diffraction and energy dispersive X-ray spectroscopy show that CePtAl 4 Ge 2 (LaPtAl 4 Ge 2 ) is in a single, homogeneous phase. Magnetic susceptibility, electrical resistivity, and heat capacity measurements of CePtAl 4 Ge 2 show that it exhibits antiferromagnetic behavior below 2.3 K. The magnetic susceptibility for the magnetic field applied perpendicular (χ ab ) and parallel (χ c ) to the crystalline c-axis is very anisotropic, and the susceptibility ratio (χ ab /χ c ) reaches a maximum value of 10, indicating that the spin easy axis is within the Ce plane. The entropy recovered at T N is consistent with the doublet ground state of the crystal field split J = 5/2 multiplet of Ce 3+ ions.

36 MATERIALS SCIENCE↗