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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 163 records · Page 9
All sourcesNASA NTRSDOE OSTI
NASA NTRS1996

Constitutive Models for Shape Memory Alloy Polycrystals

Shape memory alloys (SMA) exhibiting the superelastic or one-way effects can produce large recoverable strains upon application of a stress. In single crystals this stress and resulting strain are very orientation dependent. We show experimental stress/strain curves for a Ni-Al single crystal for various loading orientations. Also shown are model predictions; the open and closed circles indicate recoverable strains obtained at various stages in the transformation process. Because of the strong orientation dependence of shape memory properties, crystallographic texture can be expected to play an important role in the mechanical behavior of polycrystalline SMA. It is desirable to formulate a constitutive model to better understand and exploit the unique properties of SMA.

Comstock, R. J., Jr.↗
DOE OSTI2020

A Lanthanum‐Filled Carbon–Boron Clathrate

Abstract We report a carbon‐boron clathrate with composition 2 La@B 6 C 6 (LaB 3 C 3 ). Like recently reported SrB 3 C 3 , [1] single‐crystal X‐ray diffraction and computational modelling indicate that the isostructural La member crystallizes in the cubic bipartite sodalite structure (Type‐VII clathrate) with La atoms encapsulated within truncated octahedral cages composed of alternating carbon and boron atoms. The covalent nature of the B−C bonding results in a hard, incompressible framework, and owing to the balanced electron count, La 3+ [B 3 C 3 ] 3− exhibits markedly improved pressure stability and is a semiconductor with an indirect band gap predicted near 1.3 eV. A variety of different guest atoms may potentially be substituted within Type‐VII clathrate cages, presenting opportunities for a large family of boron‐stabilized, carbon‐based clathrates with ranging physical properties.

Strobel, Timothy A.↗
DOE OSTI2023

Determination of the vacancy distribution over Al cation sites in γ-Al 2 O 3

Although gamma-alumina (γ-Al 2 O 3 ) is an extensively used material with wide-ranging applications due to its inherently high surface area and acidity, its atomic structure is still not fully understood. γ-Al 2 O 3 is described as having a spinel-like structure, where the O sublattice has a face-centered cubic (FCC) arrangement and Al cations are placed in the spinel tetrahedral and octahedral interstitial sites. Achieving the correct stoichiometry of Al 2 O 3 , however, requires the introduction of Al vacancies into some of the interstitial sites. Despite the importance of accurately describing the structure of γ-Al 2 O 3 , the distribution of vacancies between tetrahedral and octahedral sites remains unclear, in part because of the usually poor crystalline quality of γ-Al 2 O 3 that has often been used in previous studies. To determine the actual cation distribution in γ-Al 2 O 3 , single-crystalline γ-Al 2 O 3 was investigated using a correlative approach of experimental and simulated selected-area electron diffraction (SAED) and high-resolution electron energy-loss spectroscopy (EELS). Comparison of the reflection intensities in single-crystal SAED to simulated SAED from models with varied vacancy distributions revealed that vacancies exist primarily on tetrahedral sites, contrary to the placement of vacancies on octahedral sites proposed in several common models. Comparison of EELS spectra—acquired with the highest energy resolution reported so far for γ-Al 2 O 3 —with ab initio multiple scattering EELS simulations confirmed the distribution of vacancies on tetrahedral sites. These results enable more accurate modeling of γ-Al 2 O 3 to better predict its properties in existing and future applications.

36 MATERIALS SCIENCE↗
NASA NTRS1982

Life prediction and constitutive models for anisotropic materials

The intent of this program is to develop a basic understanding of cyclic creep-fatigue deformation mechanisms and damage accumulation, a capability for reliable life prediction, and the ability to model the constitutive behavior of anisotropic single crystal (SC) and directionally solidified or recrystallized (DSR) comprise the program, and the work breakdown for each option reflects a distinct concern for two classes of anisotropic materials, SC and DSR materials, at temperatures encountered in the primary gas path (airfoil temperatures), and at temperatures typical of the blade root attachment and shank area. Work directed toward the higher temperature area of concern in the primary gas path includes effects of coatings on the behavior and properties of the materials of interest. The blade root attachment work areas will address the effects of stress concentrations associated with attachment features.

Bill, R. C.↗
DOE OSTI2023

Determination of single crystal thermal expansion in Uranium-6wt%Niobium shape memory alloy using in-situ diffraction and modeling of textured polycrystalline samples

In-situ neutron diffraction and ex-situ dilatometry experiments were performed on a chemically banded, quenched uranium-6wt% niobium shape memory alloy to study the impact of deformation-(detwinning-) induced texture on the evolution of thermally induced strains (and associated stresses). Thermal heating and cooling cycles between 5K and 473K were performed in-situ with neutron diffraction, and the lattice strain evolution is reported for the observed monoclinic α" phase. Comparisons between the measured diffraction strains and macroscopic dilatometry experiments reveal relationships between micro- and macro-level thermal expansion. Softening of the texture during heating suggests that twin boundary motion can accommodate the large internal thermal strains which are approximately 2% greater than that typically observed during the 175K heating interval used to age more randomly oriented polycrystalline material. Assuming weak constraint of neighboring grains in randomly textured polycrystals, the single crystal thermal expansion tensor is extracted from measurements of lattice strains over the range 5K to 473K. Predictions of polycrystalline thermal expansion, based upon this single crystal thermal expansion tensor, are shown to compare favorably with bulk thermal expansion observations of the as quenched microstructure. However, such a lower-bound estimate is insufficient to explain all aspects of the behavior of the textured material, where the matrix is not isotropic. In conclusion, it is hypothesized that relaxation processes which occur within the quenched microstructure during heating are responsible for the distinct thermal expansion behavior observed during the initial heating cycle compared to cooling and subsequent cycling.

36 MATERIALS SCIENCE↗
NASA NTRS1998

Reliability Modeling of Brittle Anisotropic Materials

A significant effort is being made to develop testing and design methodologies that will account for the lack of ductility and the strength anisotropy exhibited by brittle single crystals such as NiAl. The present approach is to modify existing test methods and brittle design methodologies, such as those applied to ceramics and glasses, and to experimentally verify the results. This paper focuses on the basic materials properties and strength behavior of a NiAl single crystal alloy and the development of a reliability model for the design of components subjected to multiaxial stresses.

Conceivably↗
NASA NTRS1995

Crystal Growth and Spectroscopy of Diglycine

Raman and infrared spectra have been obtained for alpha-diglycine (C4H8N2O3) single crystals. These dipeptide crystals are being grown as a models system for protein crystal growth studies. There have been previous Raman measurements on diglycine powder samples recorded, but there is no reference to measurements on oriented diglycine single crystals. Diglycine can grow in one of three forms, alpha, beta, or gamma.

Taylor, Taravia M.↗
DOE OSTI2026

Four-Dimensional Quasielastic Neutron Scattering (4D-QENS) Analysis of Correlated Ionic Conduction in Sr⁢Cl2

Methods of elucidating the mechanisms of fast-ion conduction in solid-state materials are pivotal for advancements in energy technologies such as batteries, fuel cells, sensors, and supercapacitors. In this study, we examine the ionic conduction pathways in single crystal Sr⁢Cl2, which is a fast-ion conductor above 900 K, using four-dimensional quasielastic neutron scattering (4D-QENS). We explore both coherent and incoherent neutron scattering at temperatures above the transition temperature into the superionic phase to explore the correlated motion of hopping anions. Refinements of the incoherent QENS yield residence times and jump probabilities between lattice sites in good agreement with previous studies, confirming that ionic hopping along nearest-neighbor directions is the most probable conduction pathway. However, the coherent QENS reveals evidence of de Gennes narrowing, indicating the importance of ionic correlations in the conduction mechanism. This highlights the need for improvements both in the theory of ionic transport in fluorite compounds and the modeling of coherent 4D-QENS in single crystals.

Coles, Jared [Materials Science Division, Argonne ↗
DOE OSTI2024

Persistence of Spin Coherence in a Crystalline Environment

Here, we analyze quantum interference in the triplet-exciton pair generated by singlet exciton fission in a molecular crystal and introduce transport-induced dephasing (TID) as a key effect that can suppress the expected fluorescence quantum beats when the triplet-exciton wave function can localize on inequivalent sites. TID depends on the triplet-exciton hopping rate between inequivalent sites and on the energy shifts among the stationary states of the entangled triplet pair in different spatial configurations. The theoretical model is confirmed by experiments in rubrene single crystals, where triplet pairs remain entangled for more than 50 ns but quantum beats are suppressed by TID within a few nanoseconds when the magnetic field is misaligned by just a few degrees from specific symmetric directions. Our experiments deliver the zero-field parameters for the rubrene molecule in its orthorhombic lattice and information on triplet-exciton transport, in particular, the triplet-exciton hopping rate between inequivalent sites, which we evaluate to be of the order of 150 ps in rubrene.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS1989

Semiempirical Model Would Control Czochralski Process

Semiempirical mathematical model proposed for control of growth of single crystals of silicon by Czochralski process. Expresses dependence of pulling rate and shape of liquid/solid interface upon important process variables; radius of growing crystal, temperature of crucible, level of melt, and height of exposed portion of crucible wall. Necessary to control shape of interface in manner consistent with other variables, to maintain radially uniform concentration of dopant, and reduce thermally induced stresses in vicinity of interface. Used to simulate complete growth cycles without requiring excessive computer time consumed by rigorous finite-element modeling.

Dudukovic, M. P.↗
DOE OSTI2021

UCGretina geant4 simulation of the GRETINA Gamma-Ray Energy Tracking Array

UCGretina, a geant4 simulation of the GRETINA gamma-ray tracking array of highly-segmented high-purity germanium detectors is described. We have developed a model of the array, in particular of the Quad Module and the capsules, that gives good agreement between simulated and measured photopeak efficiencies over a broad range of gamma-ray energies and reproduces the shape of the measured Compton continuum. Both of these features are needed in order to accurately extract gamma-ray yields from spectra collected in in-beam gamma-ray spectroscopy measurements with beams traveling at v / c ≳0.3 at the National Superconducting Cyclotron Laboratory and the Facility for Rare Isotope Beams. In the process of developing the model, we determined that millimeter-scale layers of passive germanium surrounding the active volumes of the simulated crystals must be included in order to reproduce measured photopeak efficiencies. In conclusion, we adopted a simple model of effective passive layers and developed heuristic methods of determining passive-layer thicknesses by comparison of simulations and measurements for a single crystal and for the full array. Prospects for future development of the model are discussed.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2024

Simultaneous Optimization of Crystal Plasticity Hardening Parameters

Crystal plasticity models relate macroscopic deformation behavior to the evolution of slip systems strength, but their parameterization is often non-unique, with multiple parameter sets being able to describe the same macroscopic behavior. To address this issue, the present work adopts a Bayesian optimization framework for the parameterization of face-centered cubic plasticity models while simultaneously considering multiple experimental datasets from the literature. For single crystal Cu, parameter optimization was guided by the tensile stress–strain curves along several crystallographic orientations, with an adequate fit being found for five orientations at once. While additional parameters allowed for the consideration of more physical mechanisms, like different slip system interaction strengths or misorientations inherent to the experimental data, the extra dimensionality was found to limit the efficiency of the global minimization procedure. For polycrystalline Ni, multiple grain sizes were considered together in a representative polycrystalline model, with the optimization able to reconcile the model with the data for three grain sizes at once. As meaningful interpretation of parameters relies on the uniqueness of their values, incorporating multiple datasets into this discerning parameterization procedure enables more robust prediction and application of crystal plasticity models.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Real-time characterization of dislocation slip and twinning of shock-compressed molybdenum single crystals

Characterizing the fundamental micromechanisms activated during plastic deformation is critical to explain the macroscopic shock response of materials and develop accurate material models. In this paper, we investigate the orientation dependence, and the mediated slip and twin systems on [100] and [111] bcc molybdenum single crystals shock compressed up to 18 GPa with real-time Laue x-ray diffraction measurements. We report that dislocation slip along the {110} < 111 > and {112} < 111 > systems is the governing deformation mechanism during compression with negligible anisotropy observed at the Hugoniot state. Here, we provide real-time evidence that molybdenum undergoes deformation twinning along {11¯2} < 111 > during shock release.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Magnetic properties of the Ising-like rare earth pyrosilicate: D-Er 2 Si 2 O 7

Ising-like spin-1/2 magnetic materials are of interest for their ready connection to theory, particularly in the context of quantum critical behavior. In this work we report detailed studies of the magnetic properties of a member of the rare earth pyrosilicate family, D-Er 2 Si 2 O 7 , which is known to display a highly anisotropic Ising-like g-tensor and effective spin-1/2 magnetic moments. We used powder neutron diffraction, powder inelastic neutron spectroscopy (INS), and single crystal AC susceptibility to characterize its magnetic properties. Neutron diffraction enabled us to determine the magnetic structure below the known transition temperature (T N = 1.9 K) in zero field, confirming that the magnetic state is a four-sublattice antiferromagnetic structure with two non-collinear Ising axes, as was previously hypothesized. Our powder INS data revealed a gapped excitation at zero field, consistent with anisotropic (possibly Ising) exchange. An applied field of 1 T produces a mode softening, which is consistent with a field-induced second order phase transition. To assess the relevance of D-Er 2 Si 2 O 7 to the transverse field Ising model, we performed AC susceptibility measurements on a single crystal with the magnetic field oriented in the direction transverse to the Ising axes. This revealed a transition at 2.65 T at 0.1 K, a field significantly higher than the mode-softening field observed by powder INS, showing that the field-induced phase transitions are highly field-direction dependent as expected. Furthermore, these measurements suggest that D-Er 2 Si 2 O 7 may be a candidate for further exploration related to the transverse field Ising model.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS2010

Improving the Representation of Snow Crystal Properties Within a Single-Moment Microphysics Scheme

As computational resources continue their expansion, weather forecast models are transitioning to the use of parameterizations that predict the evolution of hydrometeors and their microphysical processes, rather than estimating the bulk effects of clouds and precipitation that occur on a sub-grid scale. These parameterizations are referred to as single-moment, bulk water microphysics schemes, as they predict the total water mass among hydrometeors in a limited number of classes. Although the development of single moment microphysics schemes have often been driven by the need to predict the structure of convective storms, they may also provide value in predicting accumulations of snowfall. Predicting the accumulation of snowfall presents unique challenges to forecasters and microphysics schemes. In cases where surface temperatures are near freezing, accumulated depth often depends upon the snowfall rate and the ability to overcome an initial warm layer. Precipitation efficiency relates to the dominant ice crystal habit, as dendrites and plates have relatively large surface areas for the accretion of cloud water and ice, but are only favored within a narrow range of ice supersaturation and temperature. Forecast models and their parameterizations must accurately represent the characteristics of snow crystal populations, such as their size distribution, bulk density and fall speed. These properties relate to the vertical distribution of ice within simulated clouds, the temperature profile through latent heat release, and the eventual precipitation rate measured at the surface. The NASA Goddard, single-moment microphysics scheme is available to the operational forecast community as an option within the Weather Research and Forecasting (WRF) model. The NASA Goddard scheme predicts the occurrence of up to six classes of water mass: vapor, cloud ice, cloud water, rain, snow and either graupel or hail.

Molthan, Andrew L.↗
DOE OSTI2025

A machine-learning approach to measure 3D sample properties from 2D Transmission Electron Microscopy images

Transmission Electron Microscopy (TEM) is a powerful tool for the characterization of materials at the nanoscale; however, its inherent two-dimensional (2D) nature poses significant challenges to accurately measure three-dimensional (3D) properties. We introduce a supervised machine-learning model that predicts 3D structural information, such as sample thickness and curvature, from a series of conventional 2D TEM images. The model, a U-Net convolutional neural network, is trained on a large synthetic dataset generated from dynamical diffraction simulations that model TEM’s complex, nonlinear image formation, accounting for sample thickness and curvature. This physically realistic framework enables exploration of a broad parameter space impractical to sample experimentally. We demonstrate that the trained model has accurate predictions for experimental single-crystal silicon samples, achieving performance comparable to established measurement techniques. This work highlights the critical role of robust, simulation-based training in overcoming the limitations of real-world imaging artifacts and inconsistent sample geometries. By integrating machine learning with numerical simulations, we offer an efficient and scalable framework for quantitative TEM analysis, paving the way for more sophisticated 3D characterization of complex materials.

Dynamical diffraction↗
DOE OSTI2021

Photoinduced anisotropic lattice dynamic response and domain formation in thermoelectric SnSe

Identifying and understanding the mechanisms behind strong phonon–phonon scattering in condensed matter systems is critical to maximizing the efficiency of thermoelectric devices. To date, the leading method to address this has been to meticulously survey the full phonon dispersion of the material in order to isolate modes with anomalously large linewidth and temperature-dependence. Here we combine quantitative MeV ultrafast electron diffraction (UED) analysis with Monte Carlo based dynamic diffraction simulation and first-principles calculations to directly unveil the soft, anharmonic lattice distortions of model thermoelectric material SnSe. A small single-crystal sample is photoexcited with ultrafast optical pulses and the soft, anharmonic lattice distortions are isolated using MeV-UED as those associated with long relaxation time and large displacements. We reveal that these modes have interlayer shear strain character, induced mainly by c -axis atomic displacements, resulting in domain formation in the transient state. These findings provide an innovative approach to identify mechanisms for ultralow and anisotropic thermal conductivity and a promising route to optimizing thermoelectric devices.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗