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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
DOE OSTI2020

Evolution of the structural transition in Mo 1–x W x Te 2

The composition dependence of the structural transition between the monoclinic 1T' and orthorhombic Td phases in the Mo 1–x W x Te 2 Weyl semimetal was investigated by elastic neutron scattering on single crystals up to x ≈ 0.54. First observed in MoTe 2 , the transition from T d to 1T' is accompanied by an intermediate pseudo-orthorhombic phase, T d *. Upon doping with W, the T d * phase vanishes by x ≈ 0.34. Above this concentration, a phase coexistence behavior with both T d and 1T' is observed instead. The interlayer in-plane positioning parameter δ, which relates to the 1T' β angle, decreases with temperature as well as with W substitution, likely due to strong anharmonicity in the interlayer interactions. As a result, the temperature width of the phase coexistence remains almost constant up to x ≈ 0.54, in contrast to the broadening reported under pressure.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Fractons from Vector Gauge Theory

Motivated by the prediction of fractonic topological defects in a quantum crystal, we utilize a reformulated elasticity duality to derive a description of a fracton phase in terms of coupled vector U(1) gauge theories. The fracton order and restricted mobility emerge as a result of an unusual Gauss law where electric field lines of one gauge field act as sources of charge for others. At low energies this vector gauge theory reduces to the previously studied fractonic symmetric tensor gauge theory. Here, we construct the corresponding lattice model and a number of generalizations, which realize fracton phases via a condensation of stringlike excitations built out of charged particles, analogous to the p-string condensation mechanism of the gapped X-cube fracton phase.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS2023

Recrystallization of A Shot Peened Single Crystal Nickel-Base Superalloy

Single crystal nickel-base superalloys used as turbine engine airfoils can have much higher creep and thermal fatigue resistance required for blades and vanes than polycrystalline superalloys due to the absence of weak grain boundaries, as well as the low elastic modulus in the [001] single crystal growth direction (Refs. 1 and 2). This has allowed an increase in the turbine rim inlet temperatures for improved performance and efficiency. However, these advantages in performance require constraints on acceptable levels of single crystal defects, such as macroscopic grain boundaries at low angles to the primary grain (i.e., low angle boundaries or LAB), higher angle boundaries, small new grains nucleated at the blade surface (a.k.a. freckles), larger new grains, and also the single crystal blades’ orientation, typically degrees off of the [001] direction and the orientation of a transverse [010] direction with respect to blade geometry. Therefore, single crystal turbine airfoils, which are frequently used with as-cast surfaces, are grain etched and inspected before and after heat treatments to ensure these aspects conform to acceptability limits.

single crystal↗
DOE OSTI2022

Comparison of three state-of-the-art crystal plasticity based deformation twinning models for magnesium alloys

In magnesium alloys, deformation twinning and its interactions with dislocation slip are responsible for a sigmoidal shape stress–strain behavior and an asymmetrical tension–compression yield strength in magnesium alloys. The sensitivity of twinning to the underlying microstructure renders the crystal plasticity method the most commonly adopted modeling approach for magnesium-twinning. This paper compares three state-of-the-art crystal plasticity-based twinning models from the literature, namely the elastic-viscoplastic self-consistent twinning-detwinning (EVPSC-TDT) model, crystal plasticity finite element model based on enhanced predominate twin reorientation approach (CPFE-ePTR), and the crystal plasticity finite element model based on “discrete twinning” approach (CPFE-DT). A polycrystalline microstructure is simulated with all three methods to compare the resulting stress–strain curves and lattice strains to those from the experimentally measured data. All three methods showed the capability of capturing the experimental results with different levels of accuracy. Additionally, the EVPSC-TDT method avoids solving the finite element matrices and showed the highest computational efficiency. The CPFE-ePTR model shows a higher accuracy in capturing the lattice strain. The CPFE-DT relies on high-resolution finite element mesh and is much slower than the other two methods, but it captured the local deformation concentration and stress reversal phenomena near the twin band, which was not possible with the other two methods. Based on the comparison, guidance for the selection of the appropriate model based on the specific modeling target is provided in this paper.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Clarifying the definition of ‘transonic’ screw dislocations

We report a number of recent Molecular Dynamics (MD) simulations have demonstrated that screw dislocations in face centred cubic (fcc) metals can achieve stable steady state motion above the lowest shear wave speed (v shear ) which is parallel to their direction of motion (often referred to as transonic motion). This is in direct contrast to classical continuum analyses which predict a divergence in the elastic energy of the host material at a crystal geometry dependent ‘critical’ velocity v crit . Within this work, we first demonstrate through analytic analyses that the elastic energy of the host material diverges at a dislocation velocity (v crit ) which is greater than v shear , i.e. v crit >v shear . We argue that it is this latter derived velocity (v crit ) which separates ‘subsonic’ and ‘supersonic’ regimes of dislocation motion in the analytic solution. In addition to our analyses, we also present a comprehensive suite of MD simulation results of steady state screw dislocation motion for a range of stresses and several cubic metals at both cryogenic and room temperatures. At room temperature, both our independent MD simulations and the earlier works find stable screw dislocation motion only below our derived v crit . Nonetheless, in real-world polycrystalline materials v crit cannot be interpreted as a hard limit for subsonic dislocation motion. In fact, at very low temperatures our MD simulations of Cu at 10 Kelvin confirm a recent claim in the literature that true ‘supersonic’ screw dislocations with dislocation velocities v>v crit are possible at very low temperatures.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2024

Flower-shaped 2D crystals grown in curved fluid vesicle membranes

Abstract The morphologies of two-dimensional (2D) crystals, nucleated, grown, and integrated within 2D elastic fluids, for instance in giant vesicle membranes, are dictated by an interplay of mechanics, permeability, and thermal contraction. Mitigation of solid strain drives the formation of crystals with vanishing Gaussian curvature (i.e., developable domain shapes) and, correspondingly, enhanced Gaussian curvature in the surrounding 2D fluid. However, upon cooling to grow the crystals, large vesicles sustain greater inflation and tension because their small area-to-volume ratio slows water permeation. As a result, more elaborate shapes, for instance, flowers with bendable but inextensible petals, form on large vesicles despite their more gradual curvature, while small vesicles harbor compact planar crystals. This size dependence runs counter to the known cumulative growth of strain energy of 2D colloidal crystals on rigid spherical templates. This interplay of intra-membrane mechanics and processing points to the scalable production of flexible molecular crystals of controllable complex shape.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Pulse Shaping in 1D Elastic Waveguides for Shock Testing

Mechanical shock events experienced by electronics systems can be reproduced in the laboratory using Hopkinson bar tests. In these tests a projectile strikes an bar, creating a pulse which travels through the bar into the system. The quality of these tests depends on the closeness of the shape of the incident pulse to the shape specified for the test. This paper introduces a new way to control the shape of the incoming pulse, through the use of elastic metamaterial concepts. Two dispersion-modifying material concepts, phononic crystals, and local resonators, are examined for their wave shaping capabilities in 1D elastic waveguides. They are then evaluated using a transfer matrix method to determine the output wave shape in the time domain. The concepts are then optimized for various pulse shapes, showing that they are most effective when they are tuned to introduce dispersion near the fundamental frequency of the incident wave.

DeLima, Washington↗
DOE OSTI2021

Transformation between elastic dipoles, quadrupoles, octupoles, and hexadecapoles driven by surfactant self-assembly in nematic emulsion

Emulsions comprising isotropic fluid drops within a nematic host are of interest for applications ranging from biodetection to smart windows, which rely on changes of molecular alignment structures around the drops in response to chemical, thermal, electric, and other stimuli. We show that absorption or desorption of trace amounts of common surfactants can drive continuous transformations of elastic multipoles induced by the droplets within the uniformly aligned nematic host. Out-of-equilibrium dynamics of director structures emerge from a controlled self-assembly or desorption of different surfactants at the drop-nematic interfaces, with ensuing forward and reverse transformations between elastic dipoles, quadrupoles, octupoles, and hexadecapoles. We characterize intertransformations of droplet-induced surface and bulk defects, probe elastic pair interactions, and discuss emergent prospects for fundamental science and applications of the reconfigurable nematic emulsions.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Dislocation drag and its influence on elastic precursor decay

Plastic deformation is mediated by the creation and movement of dislocations, and at high stress the latter is dominated by dislocation drag from phonon wind. Here, by simulating a 1-D shock impact problem we analyze the importance of accurately modeling dislocation drag and dislocation density evolution in the high stress regime. Dislocation drag is modeled according to a first-principles derivation as a function of stress and dislocation character, and its temperature and density dependence are approximated to the extent currently known. Much less is known about dislocation density evolution, leading to far greater uncertainty in these model parameters. In studying anisotropic fcc metals with character dependent dislocations, the present work generalizes similar earlier studies by other authors.

36 MATERIALS SCIENCE↗
NASA NTRS1975

Measurement of viscosity and elasticity of lubricants at high pressures

The oscillating quartz crystal viscometer has been used to investigate possible viscoelastic behavior in synthetic lubricating fluids and to obtain viscosity-pressure-temperature data for these fluids at temperatures to 300 F and pressures to 40,000 psig. The effect of pressure and temperature on the density of the test fluids was measured concurrently with the viscosity measurements. Viscoelastic behavior of one fluid, di-(2-ethylhexyl) sebacate, was observed over a range of pressures. These data were used to compute the reduced shear elastic (storage) modulus and reduced loss modulus for this fluid at atmospheric pressure and 100 F as functions of reduced frequency.

Rein, R. G., Jr.↗
DOE OSTI2022

An Eulerian crystal plasticity framework for modeling large anisotropic deformations in energetic materials under shocks

Here, this paper demonstrates a novel Eulerian computational framework for modeling anisotropic elastoplastic deformations of organic crystalline energetic materials (EM) under shocks. While Eulerian formulations are advantageous for handling large deformations, constitutive laws in such formulations have been limited to isotropic elastoplastic models, which may not fully capture the shock response of crystalline EM. The present Eulerian framework for high-strain rates, large deformation material dynamics of EM incorporates anisotropic isochoric elasticity via a hypo-elastic constitutive law and visco-plastic single-crystal models. The calculations are validated against atomistic calculations and experimental data and benchmarked against Lagrangian (finite element) crystal plasticity computations for shock-propagation in a monoclinic organic crystal, octahydro-1,3,5,7-tetranitro-1,3,5,7 tetrazocine (β-HMX). The Cauchy stress components and the resolved shear stresses calculated using the present Eulerian approach are shown to be in good agreement with the Lagrangian computations for different crystal orientations. The Eulerian framework is then used for computations of shock-induced inert void collapse in β-HMX to study the effects of crystal orientations on hotspot formation under different loading intensities. The computations show that the hotspot temperature distributions and the collapse profiles are sensitive to the crystal orientations at lower impact velocities (viz., 500 m/s); when the impact velocity is increased to 1000 m/s, the collapse is predominantly hydrodynamic and the role of anisotropy is modest. The present methodology will be useful to simulate energy localization in shocked porous energetic material microstructures and other situations where large deformations of single and polycrystals govern the thermomechanical response.

42 ENGINEERING↗
DOE OSTI2021

Effect of neighboring grain orientation on strain localization in slip bands in HCP materials

Particularly in plastically anisotropic crystals, such as hexagonal close packed (HCP) materials, plastic deformation is realized by slip acting in the small volumes within individual crystals. Here we extend a full field fast Fourier transform (FFT)-based elasto-viscoplastic formulation to simulate the development of a single slip band on either prismatic or basal planes spanning a crystal. Calculations of the strain and stress fields induced locally within the band and parent crystal, and ahead of the band/grain boundary junction in the neighboring crystal are analyzed as the slip band intensifies under increasing applied strain. We report a substantial influence of the crystallographic orientation of the nearest neighboring grain on the rate of slip band localization. Performing the analysis on two materials, CP-Ti and Mg, indicates that the strength of the material affects the rate of localization, with stronger materials tending to localize more easily. A slip band tip stress-based criterion is proposed for identifying the nearest neighbor orientations in which slip band transmission is possible and the likely slip system for which it occurs. This indicator is validated against experimental studies on commercially pure Ti, an Mg–Y alloy, and Ti–6Al–4V. Finally, we show that for low GB misorientations, the slip band is likely to transmit into another slip band of the same type in the neighbor grain, while for high GB misorientations, it is likely to transmit into one of a different type or to not transmit at all.

36 MATERIALS SCIENCE↗
DOE OSTI2021

A crystal plasticity finite element model embedding strain-rate sensitivities inherent to deformation mechanisms: Application to alloy AZ31

We report the fundamental power-law relationship representing the flow rule in crystal visco-plasticity ensures uniqueness in the selection of slip systems accommodating imposed plastic strain-rates. The power-law relationship also introduces an artificially high strain-rate sensitivity in crystal plasticity simulations, unless a high value of the power-law exponent is used. However, the use of high values for the exponent is limited by numerical tractability. This paper presents a numerical method implemented in a crystal plasticity finite element (CPFE) model for embedding any value of the power-law exponent reflecting the true material strain-rate sensitivity. Importantly, the method does not increase computation time involved in the simulations. The enhanced CPFE model is used to interpret and predict a complex strain-rate sensitive response and microstructural evolution of AZ31 Mg alloy. Measured values of strain-rate sensitivity for slip and twinning modes are used in the simulations. Calculations show that the model successfully captures the phenomena pertaining to the effect of changing applied strain-rate on the mechanical response including flow stress and evolution of texture and twinning for a broad range of strain-rates ranging from 10 -3 s -1 to 10 3 s -1 and loading orientations in tension and compression. It is shown that such predictions are a consequence of not only relative amounts of slip and twinning activities driven by a set of accurately characterized hardening law parameters but also values of the strain-rate sensitivities inherent to individual deformation mechanisms. Besides, the model validates the measured strain-rate dependency of deformation mechanisms while accurately reproducing the mechanical data. Hence, the model can be used to verify and further refine or infer measured strain-rate sensitivity per deformation mechanism by reproducing experimental data.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Multiscale in-situ characterization of static recrystallization using dark-field X-ray microscopy and high-resolution X-ray diffraction

Abstract Dark-field X-ray microscopy (DFXM) is a high-resolution, X-ray-based diffraction microstructure imaging technique that uses an objective lens aligned with the diffracted beam to magnify a single Bragg reflection. DFXM can be used to spatially resolve local variations in elastic strain and orientation inside embedded crystals with high spatial (~ 60 nm) and angular (~ 0.001°) resolution. However, as with many high-resolution imaging techniques, there is a trade-off between resolution and field of view, and it is often desirable to enrich DFXM observations by combining it with a larger field-of-view technique. Here, we combine DFXM with high-resolution X-ray diffraction (HR-XRD) applied to an in-situ investigation of static recrystallization in an 80% hot-compressed Mg–3.2Zn–0.1Ca wt.% (ZX30) alloy. Using HR-XRD, we track the relative grain volume of > 8000 sub-surface grains during annealing in situ. Then, at several points during the annealing process, we “zoom in” to individual grains using DFXM. This combination of HR-XRD and DFXM enables multiscale characterization, used here to study why particular grains grow to consume a large volume fraction of the annealed microstructure. This technique pairing is particularly useful for small and/or highly deformed grains that are often difficult to resolve using more standard diffraction microstructure imaging techniques.

36 MATERIALS SCIENCE↗
DOE OSTI2020

T d to 1 T' structural phase transition in the WTe 2 Weyl semimetal

Elastic neutron scattering on a single crystal combined with powder x-ray diffraction measurements were carried out to investigate how the crystal structure evolves as a function of temperature in the Weyl semimetal WTe 2 . Here, a sharp transition from the low-temperature orthorhombic phase T d to the high-temperature monoclinic phase 1T' was observed at ambient pressure in the single crystal near ~565 K. Unlike in MoTe 2 , the solid-solid transition from T d to 1T' occurs without the cell doubling of the intermediate T d * phase with AABB (or ABBA) layer stacking. In powders, however, the thermal transition from the Td to the 1T' phase was broadened and a two-phase coexistence was observed until 700 K, well above the structural transition.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Nucleation of Dislocations in 3.9 nm Nanocrystals at High Pressure

As circuitry approaches single nanometer length scales, it has become important to predict the stability of single nanometer-sized metals. The behavior of metals at larger scales can be predicted based on the behavior of dislocations, but it is unclear if dislocations can form and be sustained at single nanometer dimensions. Here, we report the formation of dislocations within individual 3.9 nm Au nanocrystals under nonhydrostatic pressure in a diamond anvil cell. We used a combination of x-ray diffraction, optical absorbance spectroscopy, and molecular dynamics simulation to characterize the defects that are formed, which were found to be surface-nucleated partial dislocations. These results indicate that dislocations are still active at single nanometer length scales and can lead to permanent plasticity.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗