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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 37 records · Page 2
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Modeling plasticity-mediated void growth at the single crystal scale: A physics-informed machine learning approach

Modeling the evolution of voids during plastic flow as well as their effects on plastic dissipation is critical for both component manufacturing and lifetime estimation purposes. To this end, we propose a rate-dependent constitutive model to homogenize the effects of semi-randomly distributed voids on single crystal plasticity whilst capturing void interaction and plastic anisotropy. Here, this present work focuses on the case of face centered cubic crystals to introduce an anisotropic gauge function applicable within the crystal plasticity formalism. The approach combines analytical methods to describe the micromechanics of the system in combination with symbolic regression to capture analytically intractable mechanisms from data. The hybrid framework uses a physics-informed genetic programming-based symbolic regression algorithm to solve a multiform optimization problem simultaneously producing a new gauge function and a new strain rate equation. This is also a multi-objective optimization problem with many competing objectives. A new search and selection step is introduced to the genetic algorithm that promotes convergence toward a global solution that better satisfies all the objectives. Overall, the symbolic equations produced leverage data-driven methods to achieve greater accuracy than comparable alternatives on an analytically intractable problem while maintaining model transparency.

36 MATERIALS SCIENCE↗
DOE OSTI2024

An idealized model for the crystal structure of intermetallic compounds isostructural with Mg 3 Cr 2 Al 18

Mg 3 Cr 2 Al 18 (abbreviated in this report as MCA) is the parent phase for a large class of intermetallic compounds that belong to the cubic crystal space group, $Fd\overline{3}m$. The purpose of this paper is to introduce an ideal, unrelaxed crystal structure for compounds isostructural with MCA. There are five distinct atomic sublattices in MCA compounds, which can be denoted, $A, B, C, D,$ and $E$. With this, a general description for MCA structures can be written as $A^{8a}_{1}B^{16c}_{2}C^{16d}_{2}D^{48f}_{6}E^{96g}_{12}$, where the superscripts represent the Wyckoff special equipoints associated with the various sublattices in MCA, and the subscripts indicate the contributions of each sublattice to the stoichiometry of one formula unit in an any given MCA structured compound. Sublattices D and E are where deviations from ideality occur in real, MCA-like compounds. This paper examines MCA bond lengths, nearest-neighbour polyhedral arrangements, 3-D sublattice crystal structures, 2-D atom tessellation patterns, and crystal chemical effects associated with atomic relaxations on the $D$ and $E$ sublattices. The ideal MCA crystal structure developed in this report provides an appropriate initial structure for use as input to crystal structure refinements of diffraction data for MCA-like phases being examined experimentally, or as input for computational, atomistic simulations of the structures of such compounds.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Iodide Double Perovskites and the Limits of their Structural Stability

AbstractWhile halide double perovskites A2M(I)M(III)X6 have attracted significant attention, examples involving iodides are rare. We examine the limits of the structural stability of iodide double perovskites, presenting the synthesis and single‐crystal structures of Cs2NaScI6 and Cs2NaYI6. Bypassing the common expectation that iodides have small band gaps, these compounds display optical gaps of 3.10 eV [M(III) = Sc] and 3.65 eV [M(III) = Y]. Cs2NaScI6 is the only iodide double perovskite to exhibit a cubic crystal structure at room temperature. Density functional theory‐based electronic structure calculations help understand the role of competing Cs3M(III)2I9 (3 : 2 : 9) phases and provide possible reasons for why iodide double perovskites based around In(III), Sb(III) and Bi(III) cations have proved elusive. We confirm design rules for halide double perovskites based around concepts of the tolerance factor and the radius ratio of the smaller, trivalent ion, but also point to situations such as what is observed for Cs2NaScI6 where a double perovskite can be trapped in a metastable structure.

Mulligan, Anya S.↗
NASA NTRS1995

The growth of cubic silicon carbide on a compliant substrate

Research has shown that silicon carbide grown on silicon and 6H silicon carbide has problems associated with these substrates. This is because silicon and silicon carbide has a 20% lattice mismatch and cubic silicon carbide has not been successfully achieved on 6H silicon carbide. We are investigating the growth of silicon carbide on a compliant substrate in order to grow defect free silicon carbide. This compliant substrate consists of silicon/silicon dioxide with 1200 A of single crystal silicon on the top layer. We are using this compliant substrate because there is a possibility that the silicon dioxide layer and the carbonized layer will allow the silicon lattice to shrink or expand to match the lattice of the silicon carbide. This would improve the electrical properties of the film for the use of device fabrication. When trying to grow silicon carbide, we observed amorphous film. To investigate, we examined the process step by step using RHEED. RHEED data showed that each step was amorphous. We found that just by heating the substrate in the presence of hydrogen it changed the crystal structure. When heated to 1000 C for 2 minutes, RHEED showed that there was an amorphous layer on the surface. We also heated the substrate to 900 C for 2 minutes and RHEED data showed that there was a deterioration of the single crystalline structure. We assumed that the presence of oxygen was coming from the sides of the silicon dioxide layer. Therefore, we evaporated 2500 A of silicon to all four edges of the wafer to try to enclose the oxygen. When heating the evaporated wafer to 900 C the RHEED data showed single crystalline structure however at 1000 C the RHEED data showed deterioration of the single crystalline structure. We conclude that the substrate itself is temperature dependent and that the oxygen was coming from the sides of the silicon dioxide layer. We propose to evaporate more silicon on the edges of the wafer to eliminate the escape of oxygen. this will allow us to grow single crystal cubic silicon carbide.

Mitchell, Sharanda↗
NASA NTRS1986

Finite size corrections to Madelung number

It is customary in the study of ionic crystals to assume that the ions are point charges at their respective lattice sites; the corresponding electrostatic energy of one such ion is reducible to Madelung's form, where the Madelung number has a value of 1.7467. This paper considers the modifications in the electrostatic energy when the atomic finite size is treated in more detail. The results are tabulated as a direct correction to Madelung's number for alkali halide cubic crystals.

Wilson, J. W.↗
DOE OSTI2024

Valence instability and collapse of ferromagnetism in EuB 6 at high pressures

Despite the simplicity of their cubic crystal lattice, rare-earth hexaborides display complex physical properties including a (long debated) onset of metallization via magnetic polaron formation at T c1 approximate to 15 K preceding ferromagnetic ordering at T c2 approximate to 12 K. Here, in this work, we used applied pressure to tune the interplay between electronic structure and magnetism in EuB6. We probed the magnetism, valence, and structure of EuB 6 under quasi-hydrostatic pressures up to 30 GPa using X-ray techniques. Our findings show evidence for collapse of ferromagnetism above 20 GPa following a monotonic increase of mean Eu valence. While X-ray diffraction measurements in the paramagnetic state at room temperature show that the lattice retains cubic symmetry, a measurable quadrupole interaction seen by time-domain synchrotron Mössbauer spectroscopy suggests a lowering of symmetry associated with magnetic ordering, becoming more prominent across the magnetic transition. The interplay between conduction band electron count and magnetism observed under applied pressure in EuB 6 opens possibilities for fine-tuning metallization and magnetic properties of similar Eu-based semi-metal systems.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
NASA NTRS1990

Ellipsometric study of cubic SiC

Variable angle spectroscopic ellipsometry (VASE) was applied to cubic SiC. This technique gives absolute values of the refractive index (n) and the extinction coefficient (k) of a substrate and/or a thin film of unknown material. The samples were grown by chemical vapor deposition (CVD) on p-type silicon. The substrate was aligned either on the (001) axis or 1 degree of (001). Several growth temperatures and growth durations were used. The samples were divided into two groups: (1) thick films of order 10 microns grown near optimal conditions of temperature, flow, and gas ratio; and (2) thin films of order 100 A grown at various temperatures. The ellipsometric results for samples in group 1 were analyzed using a two-phase model (substrate and ambient). Results show that for wavelengths in the visible, the refractive index of these CVD samples is equal to that reported for single crystal cubic SiC, within the experimental error, which is on the order of 1 percent. However, the extinction coefficient has a relatively large value, even above the band gap. The absorption is sample dependent and has a broad peak in the visible. The results for samples in group 2 were analyzed using a three-phase model (substrate, film, and ambient). The dielectric functions of the film, deducted from the measured n and k, were further analyzed using the effective medium approximation. The results show that the films contain 30 to 40 vol. percent amorphous silicon, i.e., silicon with only short-range order.

Alterovitz, Samuel A.↗
DOE OSTI2024

Reactive flash sintering and characterization of bulk high entropy nitrides

Over the past decade, numerous high-entropy ceramics have been synthesized, often displaying attractive properties. However, the study on facile preparation of bulk high entropy nitrides (HEN) are limited, despite its broad potential applications. This research demonstrates for the first time rapid fabrication (within ∼6 min) of bulk high-entropy nitrides, especially (Al 0.17 Nb 0.17 Ta 0.17 Ti 0.32 Zr 0.17 )N, from binary nitride powder mixtures using a highly efficient reactive flash sintering (RFS) technique. X-ray diffraction (XRD) shows the HENs from RFS are near single-phase solid solutions with a rock salt crystal structure, while in situ synchrotron study carried out during RFS captured in real time the formation of HEN, which was preserved upon cooling, suggesting thermodynamic stability of the HEN phase, even up to extreme pressure (∼35.6 GPa). Microscopic analyses using SEM, STEM, and EDS reveal decent uniformity for HEN with no obvious segregation of elements, even to submicron scale. Some properties of the obtained bulk HENs are consistent with expectations. For example, their hardness and bulk modulus are close to estimates based on rule-of-mixture (ROM) values from the constituent binary nitrides. Meanwhile, some other measured properties seem to show surprises. For example, the fracture toughness for the HENs (e.g., 7.81 ± 1.40 MPa•m 1/2 or higher) turns out to be more than double of the expected ROM estimates. The significantly improved fracture toughness is attributed to the observed nano-layered structure of the HENs, despite the HEN’s cubic crystal structure and high hardness. In addition, the oxidation resistance shows improvement up till ∼800°C, possibly due to Ta doping that suppress oxygen vacancy formation in the oxide shell, while the 5-metal HEN of (Al 0.17 Nb 0.17 Ta 0.17 Ti 0.32 Zr 0.17 )N displays superconductivity (T c of ∼5–7 K from magnetism and resistivity measurements, slightly lower than ROM estimate), despite insulating property of starting AlN. Furthermore, future study combining experimental investigation using larger samples to confirm the observed increase in fracture toughness and oxidation resistance, theoretical modeling at different length scale, and more detailed structural/chemical characterization, especially at the atomic scale, are all needed to fully understand the inter-relationships between composition, processing, structure, and novel properties for these HENs and the development of related new materials for different applications.

Flash sintering↗
DOE OSTI2026

Low-Pressure Diffusion Bonding of Vanadium to Commercially Pure Titanium and Ti-6Al-4V

Modern technology increasingly requires components to be made from specific high-performance materials. To support complex multi-metal structures, a variety of techniques are required to join dissimilar metal parts with precise shapes. This study evaluates vacuum diffusion bonding as a method for joining titanium and vanadium, focusing on both pure titanium and the common alloy Ti-6Al-4V. We employ modest pressure provided by a weight and simple surface preparation to simulate the most commercially applicable process. Here, we show that Ti-6Al-4V alloy bonds readily to V, forming a continuous, clearly defined interdiffusion layer with predictable kinetics. Conversely, commercially pure Ti forms a crack-prone bond with V that fails to improve at higher bonding temperatures or longer times. We attribute this failure to the concentration of stress caused by the ß-to-α phase transformation in Ti. The contrasting bonding efficacy between pure Ti and the alloy provides insight into the crystallographic interactions that occur at the interface during bonding and cooling. These results provide surprising insight into a new method for bonding Ti alloys to V and possibly other metals that share the body-centered cubic crystal structure.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Fundamental microscopic properties as predictors of large-scale quantities of interest: Validation through grain boundary energy trends

Correlations between fundamental microscopic properties computable from first principles, which we term canonical properties, and complex large-scale quantities of interest (QoIs) provide an avenue to predictive materials discovery. Here, we propose that such correlations can be efficiently discovered through simulations utilizing approximate interatomic potentials (IPs), which serve as an ensemble of “synthetic materials”. As a proof of principle we build a regression model relating canonical properties to the symmetric tilt grain boundary (GB) energy curves in face-centered cubic crystals, characterized by the scaling factor in the universal lattice matching model of Runnels et al. (2016), which we take to be our QoI. Our analysis recovers known correlations of GB energy to other properties and discovers new ones. We also demonstrate, using available density functional theory (DFT) GB energy data, that the regression model constructed from IP data is consistent with DFT results, confirming the assumption that the IPs and DFT belong to same statistical pool and thereby validating the approach. Regression models constructed in this fashion can be used to predict large-scale QoIs based on first-principles data and provide a general method for training IPs for QoIs beyond the scope of first-principles calculations.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Systematic discovery of new nano-scale metastable intermetallic eutectic phases in laser rapid solidified Aluminum-Germanium alloy

Laser surface remelting of as-cast Al-Ge eutectic alloy is shown to produce ultrafine lamellar eutectic morphology with interlamellar spacing refined up to ∼60 nm and composed of FCC Al solid solution and unusual Al x Ge y intermetallic phases that do not form during near-equilibrium solidification. The microstructures are characterized and analyzed using a combination of selected area electron diffraction, high-resolution scanning transmission electron microscopy, energy dispersive X-ray spectroscopy to obtain high-resolution elemental maps, and atomistic modeling using density functional theory followed by atomic-scale image simulation. Depending on the local solidification conditions, the crystallography of the Al x Ge y intermetallic phases in the eutectic microstructure is either monoclinic (C 2/c) or monoclinic (P 2 1 ), with high densities of defects in both cases. This is in sharp contrast to the as-cast alloys that showed nominally pure Al and Ge phases with significant solute partitioning and equilibrium FCC and diamond cubic crystal structures, respectively. Corresponding kinetic phase diagrams are proposed to interpret the evolution of nano-lamellar eutectic morphologies with equilibrium Al and metastable Al x Ge y phases, and to explain increased solid solubility in the Al phases manifested by precipitation of ultrafine clusters of Ge. Furthermore, the reasons for the formation of these metastable eutectics under laser rapid solidification are discussed from the perspective of the competitive growth criterion.

Al-Ge eutectic↗
DOE OSTI2025

An atomistic study connecting underlying dislocation behavior with superior mechanical properties of NiCoCr medium entropy alloy

NiCoCr-based medium-entropy alloy (MEA) with a simple face-centered cubic crystal phase exhibits excellent mechanical properties, often attributed to the synergy of multiple deformation mechanisms. However, the atomistic origin of their outstanding mechanical response, including microstructural evolution and dislocation behavior under varying strain-rates and orientation, remains unclear. In this work, we employ large-scale molecular dynamics (MD) simulations to investigate the changes in deformation mechanisms along three distinct orientations ([110], [111], [100]) under varying strain rates (1 ×10 8 /sec, 1 ×10 10 /sec, 1 ×10 12 /sec) in the NiCoCr MEA. The presence of the stair-rod and the Shockley partial dislocations under uniaxial tensile strain are found to play a key role in the formation of deformation twinning and ε-martensite, which positively correlates with strain-rate dependent dislocation analysis. These findings further establish the role of the dislocations in controlling the superior mechanical response and excellent fracture toughness of the NiCoCr MEA. Systematic transmission-electron microscopy tests performed on the [111]-oriented crystals, deformed at different strain levels, at room temperature provide clear evidence of both the extended stacking-fault and the stair rods, confirming the predicted microstructural features. Finally, this study offers key insights into the complex nucleation mechanisms of deformation twinning and ε-martensite, such as twinning – and transformation–induced plasticity (TWIP-TRIP), providing valuable guidelines for studying similar material classes.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Data-driven modeling of dislocation mobility from atomistics using physics-informed machine learning

Dislocation mobility, which dictates the response of dislocations to an applied stress, is a fundamental property of crystalline materials that governs the evolution of plastic deformation. Traditional approaches for deriving mobility laws rely on phenomenological models of the underlying physics, whose free parameters are in turn fitted to a small number of intuition-driven atomic scale simulations under varying conditions of temperature and stress. This tedious and time-consuming approach becomes particularly cumbersome for materials with complex dependencies on stress, temperature, and local environment, such as body-centered cubic crystals (BCC) metals and alloys. In this paper, we present a novel, uncertainty quantification-driven active learning paradigm for learning dislocation mobility laws from automated high-throughput large-scale molecular dynamics simulations, using Graph Neural Networks (GNN) with a physics-informed architecture. We demonstrate that this Physics-informed Graph Neural Network (PI-GNN) framework captures the underlying physics more accurately compared to existing phenomenological mobility laws in BCC metals.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Nuclear magnetic resonance investigation of superconducting and normal state Nb 3 Sn

The superconductor Nb3Sn has important applications for construction of very high-field superconducting magnets. In this work we investigate its microscopic electronic structure with 93 Nb nuclear magnetic resonance (NMR). The high-quality Nb 3 Sn powder sample was studied in both 3.2 T and 7 T magnetic fields in the temperature range from 4 K to 300 K. From measurement of the spectrum and its theoretical analysis, we find evidence for anisotropy despite its cubic crystal structure. Magnetic alignment of the powder grains in the superconducting state was also observed. The Knight shift and spin-lattice relaxation rate, T 1 -1 , were measured and the latter compared with BCS theory for the energy gap Δ(0) = 2.7 ± 0.3k B T c at 3.2 T and Δ(0) = 2.33 ± 0.07 k B T c at 7 T, indicating suppression of the order parameter by magnetic field.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1975

Correlation of materials properties with the atomic density concept

Based on the hypothesis that the number of atoms per unit volume, accurately calculable for any substance of known real density and chemical composition, various characterizing parameters (energy levels of electrons interacting among atoms of the same or different kinds, atomic mass, bond intensity) were chosen for study. A multiple exponential equation was derived to express the relationship. Various properties were examined, and correlated with the various parameters. Some of the properties considered were: (1) heat of atomization, (2) boiling point, (3) melting point, (4) shear elastic modulus of cubic crystals, (5) thermal conductivity, and (6) refractive index for transparent substances. The solid elements and alkali halides were the materials studied. It is concluded that the number of different properties can quantitively be described by a common group of parameters for the solid elements, and a wide variety of compounds.

Source record↗
NASA NTRS1980

Heterodyne signal-to-noise ratios in acoustic mode scattering experiments

The relation between the signal to noise ratio (SNR) obtained in heterodyne detection of radiation scattered from acoustic modes in crystalline solids and the scattered spectral density function is studied. It is shown that in addition to the information provided by the measured frequency shifts and line widths, measurement of the SNR provides a determination of the absolute elasto-optical (Pockel's) constants. Examples are given for cubic crystals, and acceptable SNR values are obtained for scattering from thermally excited phonons at 10.6 microns, with no external perturbation of the sample necessary. The results indicate the special advantages of the method for the study of semiconductors.

Cochran, W. R.↗
NASA NTRS1982

Intermetallics as alternative materials

Aluminum containing intermetallics have B2 cubic crystal structures, exist over a wide range of composition, have large solubilities for third element alloying additions, are capable of both low and high temperature plastic flow, and have very high melting temperatures (approximately 1900 K) except for FeAl. The slow strain rate elevated temperature properties of Fe, Ni, and Co aluminides are investigated. Because of the reported difficulties with traditional melting/casting methods, sound polycrystalling materials are fabricated by hot extrusion of steel canned blended prealloyed powders. These binary aluminides are used to develop base line elevated temperature mechanical properties as well as an understanding of the factors which affect/control the strength and ductility.

Whittenberger, J. D.↗
NASA NTRS1990

Preliminary investigation of a NiAl composite prepared by cryomilling

An attempt has been made to improve the high temperature mechanical strength of the B2 cubic crystal structure intermetallic NiAl by dispersion strengthening. Prealloyed Ni-51 at. pct Al was cryomilled with a Y2O3 addition to form an yttria dispersoid within the intermetallic matrix. Following milling, the powder was hot extruded to full density and machined into test coupons. Compression testing between 1200 and 1400 K indicated that the cryogenic process yielded the strongest NiAl based material tested to date. Creep resistance was six times better than NiAl and twice that of a NiAl particulate composite containing 10 vol pct TiB2. Surprisingly, transmission electron microscopy revealed that the second phase was inhomogeneously distributed. Furthermore, X-ray analysis indicated that the second phase was not Y2O3 but rather AlN.

Whittenberger, J. Daniel↗