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At least 649 records · Page 36

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DOE OSTI2022

Effect of Grain Boundary Misorientation on Spall Strength in Ta via Shock-Free Simulations with Relatively Few Atoms

A suite of 37 molecular dynamics simulations is conducted at two system sizes to systematically characterize the role of grain boundary (GB) misorientation on spall strength in pure BCC tantalum (Ta). The systems studied consist of bicrystals with a single [110] symmetric tilt grain boundary. Two loading conditions are compared: (i) homogeneous extension under uniaxial strain simulated in this study and (ii) piston/flyer impact of sample, which induces heterogeneous deformation via shockwave propagation along the length of the sample. The piston/flyer impact is taken from the literature and run on the same set of GB misorientation angles using LAMMPS. The major finding here is that both methods result in similar spall strength predictions, but the homogeneous extension method generally requires two to three orders of magnitude fewer atoms and similar reductions in computational costs. Spall strength results systematically overpredict using this method, by about 10% for the dataset three orders of magnitude smaller than piston/flyer simulations, and 5% for the dataset two orders of magnitude smaller. Lastly, the effect of system size and pre-compression magnitude on spall strength is systematically characterized.

36 MATERIALS SCIENCE↗

NASA NTRS1993

Numerical study of shock-induced combustion in methane-air mixtures

The shock-induced combustion of methane-air mixtures in hypersonic flows is investigated using a new reaction mechanism consisting of 19 reacting species and 52 elementary reactions. This reduced model is derived from a full kinetic mechanism via the Detailed Reduction technique. Zero-dimensional computations of several shock-tube experiments are presented first. The reaction mechanism is then combined with a fully implicit Navier-Stokes computational fluid dynamics (CFD) code to conduct numerical simulations of two-dimensional and axisymmetric shock-induced combustion experiments of stoichiometric methane-air mixtures at a Mach number of M = 6.61. Applications to the ram accelerator concept are also presented.

Yungster, Shaye↗

NASA NTRS2013

Understanding the Flow Physics of Shock Boundary-Layer Interactions Using CFD and Numerical Analyses

Computational fluid dynamic (CFD) analyses of the University of Michigan (UM) Shock/Boundary-Layer Interaction (SBLI) experiments were performed as an extension of the CFD SBLI Workshop held at the 48th AIAA Aerospace Sciences Meeting in 2010. In particular, the UM Mach 2.75 Glass Tunnel with a semi-spanning 7.75deg wedge was analyzed in attempts to explore key physics pertinent to SBLI's, including thermodynamic and viscous boundary conditions as well as turbulence modeling. Most of the analyses were 3D CFD simulations using the OVERFLOW flow solver, with additional quasi-1D simulations performed with an in house MATLAB code interfacing with the NIST REFPROP code to explore perfect verses non-ideal air. A fundamental exploration pertaining to the effects of particle image velocimetry (PIV) on post-processing data is also shown. Results from the CFD simulations showed an improvement in agreement with experimental data with key contributions including adding a laminar zone upstream of the wedge and the necessity of mimicking PIV particle lag for comparisons. Results from the quasi-1D simulation showed that there was little difference between perfect and non-ideal air for the configuration presented.

Friedlander, David J.↗

DOE OSTI2021

Predicting Hugoniot equation of state in erythritol with ab initio and reactive molecular dynamics

Erythritol has been proposed as an inert surrogate for developing theoretical and computational models to study aging in energetic materials. In this work, we present a comparison of mechanical and shock properties of erythritol computed using the ReaxFF reactive force field and from ab initio calculations employing density functional theory (DFT). We screened eight different ReaxFF parameterizations, of which the CHO parameters developed for hydrocarbon oxidation provide the most accurate predictions of mechanical properties and the crystal structure of erythritol. Further validation of the applicability of this ReaxFF parameterization for modeling erythritol is demonstrated by comparing predictions of the elastic constants, crystal structure, vibrational density of states, and Hugoniot curves against DFT calculations. The ReaxFF predictions are in close agreement with the DFT simulations for the elastic constants and shock Hugoniot when the crystal is loaded along its c axis but show as much as 30% disagreement in the elastic constants in the ab plane and 12% difference in shock pressures when shocked along the a or b crystal axes. Last, we compare thermomechanical properties predicted from classical molecular dynamics with those calculated using the quasi-harmonic approximation and show that quantum mechanical effects produce large discrepancies in the computed values of heat capacity and thermal expansion coefficients compared with classical assumptions. Combining classical molecular dynamics predictions of mechanical behavior with phonon-based calculations of thermal behaviors, we show that predicted shock-induced temperatures for pressures up to 6.5 GPa do not exceed the pressure-dependent melting point of erythritol.

Hu, Jing↗

DOE OSTI2022

Collapse of helium-filled voids in extreme deformation: Dislocation mechanisms

The mechanisms responsible for the collapse of helium-filled bubbles during the passage of shock waves in monocrystalline copper are revealed. Both internal pressure (caused by pre-existing helium atoms) and bubble size are varied in molecular dynamics simulations to understand the atomistic scale deformation as they are subjected to shock compression at pressures of 48, 123, and 170 GPa, corresponding to particle velocities of 1.0, 2.0, and 2.5 km/s. Both empty and helium filled bubbles serve as dislocation sources, generating intense, localized plastic regions. There are distinct differences in the collapse of empty voids compared to He-filled bubbles, the former requiring less stress and generating a greater density of dislocations for a given shock strength. Additionally, a generalized model for dislocation emission is proposed, where the inclusion of shear stress generated by the helium bubble increases the critical stress to generate dislocations at the defect surface, demonstrating the change in plastic deformation.

36 MATERIALS SCIENCE↗

NASA NTRS1980

'GAIM' - Gas-addition, impedance-matched arc driver

A conceptual view for a GAIM energy/driver system to maximize shock-tube performance through efficient interfacing of the energy source with the gas dynamics of the arc driver is presented. Electrical and arc-chamber requirements are evaluated utilizing two new computer codes. One code calculates the shock wave generated for a selected time rate and magnitude of arc-energy input; the other computes the values of external circuit elements required to produce the selected energy input, with the driver represented as the load element of the electrical discharge circuit. Results indicate that the energy-storage capability and the driver arrangement needed to produce the highest shock Mach number can be achieved by means of driver gas addition and by impedance matching (GAIM). Design criteria are presented for arc energy requirements necessary to produce given shock-wave speeds. Shock velocities as high as the 70 km/sec required for simulating Jovian entry now seem possible in shock-tube operation. Practical implementation of a GAIM system is discussed.

Dannenberg, R. E.↗

NASA NTRS1996

An MHD Study of the Interaction Between the Solar Wind and the Interstellar Medium

The overall objective of this research program is to obtain a better understanding of the interaction between the solar wind and the interstellar medium through the use of numerical solutions of the time-dependent magnetohydrodynamic (MHD) equations. The simulated results have been compared with observations where possible and with the results from previous analytic and numerical studies. The primary accomplishment of this project has been the development of codes for 2-D models in both spherical and cylindrical coordinates and the application of the codes to the solar wind/interstellar medium interaction. Computations have been carried out for both a relatively simple gas-dynamic interaction and a flow-aligned interstellar magnetic field. The results have been shown to compare favorably with models that use more approximations and to modify and extend the previous results as would be expected. The simulations have also been used along with a data analysis study to provide a quantitative estimate of the distance to the termination and bow shocks. Some of the specific topics that have been studied are: (1) gas dynamic models of the solar wind/interstellar medium interaction, (2) termination shock response to large-scale solar wind fluctuations, and (3) distances to the termination shock and heliopause. The main results from each of these studies are summarized. The results were published in three papers which are included as attachments.

Steinolfson, R. S.↗

NASA NTRS1979

Position and shape of the Venus bow shock - Pioneer Venus Orbiter observations

Magnetometer data from the Pioneer Venus Orbiter is used to examine the position and shape of this planet's bow shock. Utilizing crossings identified on 86 occasions during the first 65 orbits a mean shock surface is defined for sun-Venus-satellite angles of 60-110 deg. Both the shock shape and variance in location are found to be very similar to the terrestrial case for the range in SVS angle considered. However, while the spread in shock positions at the earth is due predominantly to the magnetopause location varying in response to solar wind dynamic pressure, ionopause altitude variations can have little effect on total obstacle radius. Thus, the Cytherean shock is sometimes observed much closer to or farther from the planet than previously predicted by gasdynamic theory applied to the deflection of flow about a blunt body which acts neither as source nor sink for any portion of the flow.

Slavin, J. A.↗

NASA NTRS1987

Increase of ion kinetic temperature across a collisionless shock. II - A simulation study

The present paper is a continuation of the preceding article by Lee et al., (1986) in which it is suggested that the nonadiabatic motion of the directly transmitted ions in a quasi-perpendicular shock wave can result in an increase of the ion kinetic temperature transverse to the ambient magnetic field in the downstream. A series of computer simulations based on a hybrid code have been carried out to examine the dynamics of the transmitted ions in both the subcritical and supercritical shock waves. It is found that, in both cases, the directly transmitted ions can contribute to the heating process. In the case of a resistiveless supercritical shock, the reflected and transmitted ions can be equally important; whereas for a subcritical shock, the transmitted ions are primarily responsible for the ion heating.

Lee, L. C.↗

DOE OSTI2020

Shock initiation and hot spots in plastic-bonded 1,3,5-triamino-2,4,6-trinitrobenzene (TATB)

TATB (1,3,5-triamino-2,4,6-trinitrobenzene) is a powerful explosive whose dynamical behavior is difficult to study because TATB is so insensitive to initiation by shock waves. We used a tabletop microscope equipped with 0–4.5 km/s laser-launched flyer plates to study shock initiation of TATB, which was fabricated in the form of an array of hundreds of plastic-bonded explosive minicharges (X-TATB = 80% TATB + 20% Sylgard 182 polymer). The 4 ns shocks from the flyer plates were not effective in initiating TATB, but we also developed a two-layer array where flyers first initiated a plastic-bonded PETN (pentaerythritol tetranitrate) charge (X-PETN = 80% PETN + 20% Sylgard), which drove an initiating 25 ns shock into the X-TATB. Thermal emission from shocked X-TATB was used to measure time-dependent temperature profiles with a resolution of 2 ns and to produce high-speed (5 ns) videos. In X-TATB, flyer plates produced 2500–3500 K hot spots and combustion at 2500 K. With X-PETN initiators, X-TATB had 3500–4000 K hot spots and a powerful volume explosion lasting a few nanoseconds. Prospects for producing TATB detonations on a tabletop are discussed.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1998

Electromagnetics and Fluid Dynamics

Previous efforts focused on developing tools for design of low observables were sustained. The final product was the maturation of a high-order accurate finite-volume based code to solve Maxwell's equations. One of the primary achievements was the development and implementation of efficient filtering techniques which enhance the robustness of high-order and optimized schemes without significant adverse impact on accuracy. This has eliminated the stability barrier which restrains the common use of high-order schemes for conservative wave propagation phenomena on curvilinear meshes. A study was performed of crossing shock interactions under conditions of increasing interaction strength and asymmetry. In the first category, the observed computed topological bifurcations were correlated with the formation of various lines of coalescence and divergence evident in experimental and computed surf-ace oil maps. ne flow structure arising from asymmetric interactions was investigated with particular emphasis on: 1) vorticity dynamics, 2) shock-structure and 3) sidewall vortex loading. Several efforts of the prior year were successfully published in archival journals. The high-order algorithms developed for CEM have been implemented into the FDL3DI CFD code are presently undergoing extensive testing. Preliminary results are highly encouraging.

Gaitonde, Datta↗

DOE OSTI2022

Vibrational response and temperature of shock-compressed Pt: In situ extended x-ray absorption fine structure measurements to 325 GPa

Single pulse (~100 ps duration) extended x-ray absorption fine structure (EXAFS) measurements were obtained in laser shocked Pt to examine atomic vibrational properties and to determine temperatures for shock pressures from 72-325 GPa. Pt x-ray absorption spectra were recorded while a planar shock wave was propagating through the Pt sample. The absorption spectrum corresponding to the shocked Pt was obtained by subtracting the ambient Pt contribution from the measured absorption spectrum. Fits to the shocked state EXAFS data provided Pt lattice parameters consistent with the known Pt Hugoniot and the mean squared relative displacements (MSRDs) for nearest neighbor Pt atoms. Pt temperatures in the shocked state, estimated from the MSRDs using the correlated Debye model and correlated Einstein models, were consistent with both the Hugoniot temperatures calculated by integration along the Hugoniot and with the Hugoniot temperatures from published first-principles calculations. However, the agreement between the Hugoniot temperatures from EXAFS measurements and the calculated Hugoniot temperatures is not as good above 200 GPa, likely due to anharmonic effects. Furthermore, the present results demonstrate that single-pulse synchrotron EXAFS measurements in laser-shocked solids are useful for quantitative temperature determination and for examination of vibrational properties, including anharmonicity, at extreme pressure-temperature conditions.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2020

Structural response of α-quartz under plate-impact shock compression

Because of its far-reaching applications in geophysics and materials science, quartz has been one of the most extensively examined materials under dynamic compression. Despite 50 years of active research, questions remain concerning the structure and transformation of SiO 2 under shock compression. Continuum gas-gun studies have established that under shock loading quartz transforms through an assumed mixed-phase region to a dense high-pressure phase. While it has often been assumed that this high-pressure phase corresponds to the stishovite structure observed in static experiments, there have been no crystal structure data confirming this. In this study, we use gas-gun shock compression coupled with in situ synchrotron x-ray diffraction to interrogate the crystal structure of shock-compressed α-quartz up to 65 GPa. Our results reveal that α-quartz undergoes a phase transformation to a disordered metastable phase as opposed to crystalline stishovite or an amorphous structure, challenging long-standing assumptions about the dynamic response of this fundamental material.

58 GEOSCIENCES↗

NASA NTRS1995

Control of unsteady separated flow associated with the dynamic stall of airfoils

An effort to understand and control the unsteady separated flow associated with the dynamic stall of airfoils was funded for three years through the NASA cooperative agreement program. As part of this effort a substantial data base was compiled detailing the effects various parameters have on the development of the dynamic stall flow field. Parameters studied include Mach number, pitch rate, and pitch history, as well as Reynolds number (through two different model chord lengths) and the condition of the boundary layer at the leading edge of the airfoil (through application of surface roughness). It was found for free stream Mach numbers as low as 0.4 that a region of supersonic flow forms on the leading edge of the suction surface of the airfoil at moderate angles of attack. The shocks which form in this supersonic region induce boundary-layer separation and advance the dynamic stall process. Under such conditions a supercritical airfoil profile is called for to produce a flow field having a weaker leading-edge pressure gradient and no leading-edge shocks. An airfoil having an adaptive-geometry, or dynamically deformable leading edge (DDLE), is under development as a unique active flow-control device. The DDLE, formed of carbon-fiber composite and fiberglass, can be flexed between a NACA 0012 profile and a supercritical profile in a controllable fashion while the airfoil is executing an angle-of-attack pitch-up maneuver. The dynamic stall data were recorded using point diffraction interferometry (PDI), a noninvasive measurement technique. A new high-speed cinematography system was developed for recording interferometric images. The system is capable of phase-locking with the pitching airfoil motion for real-time documentation of the development of the dynamic stall flow field. Computer-aided image analysis algorithms were developed for fast and accurate reduction of the images, improving interpretation of the results.

Wilder, M. C.↗

NASA NTRSDate not supplied

Three-Dimensional Structure and Modeling of a Normal Bifurcated Shock Train from Experimental Measurements

An asymmetric, bifurcated normal shock train in a Mach 2 constant area, rectangular duct is investigated in the University of Michigan Direct Connect Isolator facility. High-speed schlieren imaging, wall static pressure measurements, surface oil flow visualization, and particle image velocimetry of a shock train are synthesized into a three-dimensional representation of shock train structure. This visualization is then used to inform the underlying flow physics of the distributed fluid dynamical processes along the structure. The detailed, three-dimensional morphology of the flow profile entering the shock train is shown to have a significant impact on the separated flow morphology of the shock train. This results in skewed supersonic core flow with alternating separation bubbles in the surrounding boundary layers. Finally, the efficacy of the prevailing pseudo-shock models in the literature is analyzed with the support of the available flow measurements. None are found to simultaneously model both the pressure and streamwise Mach number profile of the UMDCI pseudo-shock.

Hypersonics↗

NASA NTRS1994

Inverse correlations between the ion temperature anisotropy and plasma beta in the Earth's quasi-parallel magnetosheath

Average proton parameters in the magnetosheath downstream from the quasi-perpendicular shock (the quasi-perpendicular magnetosheath) for high solar wind dynamic pressure conditions are observed to vary continuously from high-beta, low-temperature anisotropy to low-beta, high-temperature anisotropy. Observations and theory have shown that this inverse correlation is a direct consequence of pitch angle scattering by electromagnetic ion cyclotron (EMIC) waves, which regulate the anisotropy, restoring the plasma toward marginal stability. ALthough the previously documented spectral characteristics of EMIC waves are not evident downstream of the quasi-parallel bow shock, the inverse anisotropy-beta relation found in the quasi-perpendicular magnetosheath also holds in the quasi-parallel magnetosheath. This indicates that the EMIC instability regulates the ion anisotropy regardless of the shock geometry.

Fuselier, Stephen A.↗

DOE OSTI2025

Ultrafast x-ray diffraction of high-pressure phases in dynamically compressed TiO 2

Here, we investigate the high-pressure polymorphism of Ti⁢O 2 under laser-shock compression from 54(5) to 137(7) GPa using in situ femtosecond x-ray diffraction. Our results provide experimental evidence of the 𝑃⁢𝑐⁢𝑎⁢2 1 -type distorted fluorite structure formed from polycrystalline Ti⁢O 2 dynamically compressed to 54(5) GPa. Upon higher compression, we observe the direct formation of the ninefold coordinated F⁡e 2 ⁢P-type phase at 68(4) and 78(3) GPa in polycrystalline and [001]-oriented Ti⁢O 2 , respectively. This represents an unprecedented 100 GPa reduction in the shock synthesis pressure of the F⁡e 2⁢ P-type structure relative to quasihydrostatic loading conditions. On pressure release, the F⁡e 2⁢ P-type phase transforms to the α-Pb⁢O 2 structure and, at later times, reverts to rutile. Thus, the rutile →F⁡e 2⁢ P and α-Pb⁢O 2 →rutile transformations are both observed to occur on nanosecond timescales. Our results highlight the unique ability of high-strain-rate uniaxial compression to synthesize novel high-pressure phases and also indicate the importance of in situ atomic-level probes in developing pressure-temperature phase diagrams.

Crystal structures↗

DOE OSTI2025

Unraveling the role of temperature on the onset of ejecta formation at atomic scales

Shock wave interactions with perturbations on a free surface can lead to the inversion and growth of the perturbation and eventual ejection of a jet of material, referred to as an ejecta microjet, from shocked surfaces. Here, this study carries out large-scale molecular dynamics (MD) simulations using single-crystal Cu and Sn systems with a pre-existing groove to characterize the localized gradients in temperatures and pressures generated that render the microjet formation. MD simulations are carried out for three loading orientations (along the [001], [011], and [111] directions) and shock pressures ranging from 16 GPa to 100 GPa to understand the role of temperatures generated at the groove vertex on the formation of ejecta. The simulations suggest that the interaction of the shock wave with the groove results in a localized increase in temperatures, leading to localized softening at the groove vertex and the generation of an ejecta microjet. For Cu systems, the simulations suggest that the orientation effects on shock wave structures, velocities, and localized softening affect the ejecta formation at low pressures. Jetting is only observed when temperatures at the groove vertex are high enough to induce localized softening (close to melting temperature), and the jet velocity increases with shock pressure. In contrast, the loading orientation is rendered inconsequential for Sn systems due to the melting of the material during shock compression at the pressures chosen. The jet velocities are similar, regardless of crystal orientation in Sn systems.

36 MATERIALS SCIENCE↗