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DOE OSTI2025

Structure and mechanical properties of grain boundaries in molybdenum disulfide (MoS 2 )

Molybdenum disulfide (MoS 2 ) is a two-dimensional material widely used as a lubricant in many applications involving mechanical loading under a wide range of operating temperatures. Since many synthesis and processing techniques yield MoS 2 in its polycrystalline form, establishing grain boundary (GB) structure–property relations is key to designing MoS 2 microstructures with tailored properties. Here, we employ classical, reactive atomistic simulations to investigate the structure and mechanical behavior of a wide range of GBs in MoS 2 as a function of temperature. Using a bicrystal MoS 2 geometry, we characterize the atomic structure and calculate the energy of several low-angle GBs. Then, we simulate the tensile deformation behavior of MoS 2 bicrystals at several temperatures. Our results reveal that at temperatures above 100 K, the deformation of MoS 2 bicrystals is characterized by the nucleation of shear bands from GBs that grow, with subsequent loading, into the MoS 2 crystals. At low temperatures, the tensile deformation is characterized by the nucleation and propagation of deformation fronts, resulting in altered bond angles and bond lengths. Quantitative analysis reveals a decrease in the ultimate tensile stress and ultimate failure strain of MoS 2 bicrystals with the increase in temperature. Furthermore, our simulations of the mechanical behavior of metastable GBs reveal that the strength and ductility decrease with the increase in energy of these boundary structures. In broad terms, our work provides future avenues to employ GB engineering as a strategy to tailor the properties of MoS 2 microstructures.

Moore, Robert D. [Lehigh Univ., Bethlehem, PA (Uni↗

DOE OSTI2025

Shock wave bending around a dusty plasma void

We report on experimental observations of the bending of a dust acoustic shock wave around a dust void region. This phenomenon occurs as a planar shock wavefront encounters a compressible obstacle in the form of a void whose size is larger than the wavelength of the wave. As they collide, the central portion of the wavefront, that is the first to touch the void, is blocked while the rest of the front continues to propagate, resulting in an inward bending of the shock wave. The bent shock wave eventually collapses, leading to the transient trapping of dust particles in the void. Subsequently, a Coulomb explosion of the trapped particles generates a bow shock. The experiments have been carried out in a Direct Current (DC) glow discharge plasma, where the shock wave and the void are simultaneously created as self-excited modes of a three-dimensional dust cloud. The salient features of this phenomenon are reproduced in molecular dynamics simulations, which provide valuable insights into the underlying dynamics of this interaction.

Dust acoustic waves↗

DOE OSTI2023

Sea ice heat and mass balance measurements from four autonomous buoys during the MOSAiC drift campaign

As part of the Multidisciplinary drifting Observatory for the Study of Arctic Climate (MOSAiC), four autonomous seasonal ice mass balance buoys were deployed in first- and second-year ice. These buoys measured position, barometric pressure, snow depth, ice thickness, ice growth, surface melt, bottom melt, and vertical profiles of temperature from the air, through the snow and ice, and into the upper ocean. Observed air temperatures were similar at all four sites; however, snow–ice interface temperatures varied by as much as 10°C, primarily due to differences in snow depth. Observed winter ice growth rates (November to May) were <1 cm day -1 , with summer melt rates (June to July) as large as 5 cm day -1 . Air temperatures changed as much as 2°C hour -1 but were dampened to <0.3°C hour -1 at the snow–ice interface. Initial October ice thicknesses ranged from 0.3 m in first-year ice to 1.2 m in second-year ice. By February, this range was only 1.20–1.46 m, due in part to differences in the onset of basal freezing. In second-year ice, this delay was due to large brine-filled voids in the ice; propagating the cold front through this ice required freezing the brine. Mass balance results were similar to those measured by autonomous buoys deployed at the North Pole from 2000 to 2013. Winter average estimates of the ocean heat flux ranged from 0 to 3 W m -2 , with a large increase in June 2020 as the floe moved into warmer water. Estimates of average snow thermal conductivity measured at two buoys during periods of linear temperature profiles were 0.41 and 0.42 W m -1 °C -1 , higher than previously published estimates. Results from these ice mass balance buoys can contribute to efforts to close the MOSAiC heat budget.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2020

Verification and Validation of High Explosive Reactive Burn Models Implemented in LANL's EAP and LAP Code Base (FY2020 L2 Milestone MRT 7129) [Slides]

Advanced reactive burn models enable phenomena to be modeled that aren’t possible with programmed burn. Programmed burn propagates a burn front at a prescribed speed from a prescribed initiation point. Reactive burn uses the hydro variables (pressure, temperature, etc.) to determine when, how rapidly, and to what extent a zone detonates. This enables a completely new set of problems to be simulated. Our goal in this milestone has been to improve the usability of reactive burn modes. Thus, the closure criteria are: 1. Perform code and solution verification of the reactive burn models using appropriate solutions and simplified HE setups. 2. Perform validation assessments using small-scale experiments. 3. Evaluate sensitivities and quantify uncertainties due to model form variations and mesh dependencies.

45 MILITARY TECHNOLOGY, WEAPONRY, AND NATIONAL DEF↗

DOE OSTI2021

Mid-infrared Pulsed Upconversion Imaging in a Rotating Detonation Combustor

To meet the challenges associated with performing mid-InfraRed (IR) imaging in Rotating Detonation Combustors (RDCs), a novel pulsed mid-IR UpConversion Imaging (UCI) diagnostic has been implemented. UCI is an alternative to direct mid-IR detection that uses nonlinear optical frequency mixing to shift mid-IR wavelengths carrying a target image to shorter wavelengths that can be imaged with high-performance silicon-based CCD/CMOS cameras. This approach offers several favorable properties including high spectral selectivity, high temporal resolution, and superior low-light detectivity. A hydrogen-air research RDC was operated with carbon dioxide addition to allow pulsed UCI imaging of mid-IR luminosity within the combustion channel from spontaneous thermal emissions. The resulting measurements demonstrate high spatiotemporal resolution capable of imaging small structures near the supersonically propagating detonation wave front. The results show how this technique can be used to observe sharp gradients and millimeter-scale structures in the high-temperature, high-pressure zones RDC flow fields.

White, Logan W.↗

NASA NTRS1977

Aerodynamic and directional acoustic performance of a scoop inlet

Aerodynamic and directional acoustic performances of a scoop inlet were studied. The scoop inlet is designed with a portion of the lower cowling extended forward to direct upward any noise that is propagating out the front of the engine toward the ground. The tests were conducted in an anechoic wind tunnel facility at free stream velocities of 0, 18, 41, and 61 m/sec and angles of attack from -10 deg to 120 deg. Inlet throat Mach number was varied from 0.30 to 0.75. Aerodynamically, at a free stream velocity of 41 m/sec, the design throat Mach number (0.63), and an angle of attack of 50 deg, the scoop inlet total pressure recovery was 0.989 and the total pressure distortion was 0.15. The angles of attack where flow separation occurred with the scoop inlet were higher than those for a conventional symmetric inlet. Acoustically, the scoop inlet provided a maximum noise reduction of 12 to 15 db below the inlet over the entire range of throat Mach number and angle of attack at a free-stream velocity of 41 m/sec.

Abbott, J. M.↗

NASA NTRS1981

Effect of thermal conduction and radiation on the dynamics of a flaring coronal loop

A systematic study of the effects of thermal conduction and radiation (Cox-Tucker type) on the dynamic response of a coronal loop is presented. The study is based on a one-fluid hydrodynamic description of a magnetic flux loop subject to a sudden localized heating, simulating the flare energy release. Numerical results are obtained for the heating of a full loop at one end and symmetrical heating at both ends. The results show that: (1) the basic response is the propagation of a hydrodynamic shock; (2) thermal conduction (Coulomb type) has significant effects; and radiation has only minor influence unless the density exceeds 10 to the 11th per cu cm. It is noted that the uniform flaring of a loop is associated with heating of long duration. Short pulse-like heating results in the nonuniform brightening and propagation of luminous fronts similar to that sometimes observed in flare loops.

Wu, S. T.↗

NASA NTRS1982

The structure and evolution of galacto-detonation waves - Some analytic results in sequential star formation models of spiral galaxies

Waves of star formation in a uniform, differentially rotating disk galaxy are treated analytically as a propagating detonation wave front. It is shown, that if single solitary waves could be excited, they would evolve asymptotically to one of two stable spiral forms, each of which rotates with a fixed pattern speed. Simple numerical solutions confirm these results. However, the pattern of waves that develop naturally from an initially localized disturbance is more complex and dies out within a few rotation periods. These results suggest a conclusive observational test for deciding whether sequential star formation is an important determinant of spiral structure in some class of galaxies.

Cowie, L. L.↗

NASA NTRS1986

The Adelaide MF partial-reflection radar and VHF ST radar

The microwave frequency (MF) partial-reflection radar ran continuously since November 1983, with data being analyzed in real time. The spaced antenna technique was used routinely to produce a climatology of the mean circulation, atmospheric tides, and gravity waves. Since the beginning of 1985, the system was also used as a Doppler radar to measure the spectral widths of the mesospheric echoes. This has enabled the turbulence dissipation rates to be determined. The Stratosphere-Troposphere (ST) radar was operated in the spaced antenna mode to measure winds in November 1984, in conjunction with a cooperative campaign to study the propagation of cold fronts across SE Australia. Observations were also performed to study the structure of the more intense and deeper cold fronts, which occur in late winter.

Vincent, R. A.↗

NASA NTRS1992

On the thermal conductivity due to collisions between relativistic degenerate electrons

A numerical integration is undertaken of the integral expression for the thermal conductivity due to collisions of relativistic degenerate electrons and compared to the limiting-case analytic formula. The integration is designed to encompass all temperature/electron-plasma-frequency temperature ratios between the melting temperature and the Fermi temperature. High accuracy fits are demonstrated by interpolating the values of the integrals of the function and by using an asymptotic function by Urpin and Yakovlev (1980). The numerically integrated expression compares favorably to the limiting-case analytic asymptotic formula by Urpin and Yakovlev, and the results are valid for temperatures above and below the electron-plasma-frequency temperature. The present techniques can be used in stellar opacity calculations and in the study of the propagation of deflagration fronts of compact stellar remnants.

Timmes, F. X.↗

NASA NTRS1993

Phase-retrieval algorithms for a complicated optical system

Phase-retrieval algorithms have been developed that handle a complicated optical system that requires multiple Fresnellike transforms to propagate from one end of the system to the other including the absorption by apertures in more than one plane and allowance for bad detector pixels. Gradient-search algorithms and generalizations of the iterative-transform phase-retrieval algorithms are derived. Analytic expressions for the gradient of an error metric, with respect to polynomial coefficients and with respect to point-by-point phase descriptions, are given. The entire gradient can be computed with the number of transforms required to propagate a wave front from one end of the optical system to the other and back again, independent of the number of coefficients or phase points. This greatly speeds the computation. The reconstruction of pupil amplitude is also given. A convergence proof of the generalized iterative transform algorithm is given. These improved algorithms permit a more accurate characterization of complicated optical systems from their point spread functions.

Fienup, J. R.↗

NASA NTRS2003

Analysis of the Effects of Residual Strains and Defects on Skin/Stiffener Debonding using Decohesion Elements

Delamination is one of the predominant forms of failure in laminated composites especially when there is no reinforcement in the thickness direction. To develop composite structures that are more damage tolerant, it is necessary to understand how delamination develops and how it can affect the residual performance. A number of factors such as residual thermal strains, matrix curing shrinkage, and manufacturing defects affect how damage will grow in a composite structure. It is important to develop analysis methods that are computationally efficient that can account for all such factors. The objective of the current work is to apply a newly developed decohesion element to investigate the debond strength of skin/stiffener composite specimens. The process of initiation of delaminations and the propagation of delamination fronts is investigated. The numerical predictions are compared with published experimental results.

Davila, Carlos G.↗

NASA NTRS1972

A parametric study of self-similar blast waves.

Comprehensive examination of self-similar blast waves with respect to two parameters, one describing the front velocity and the other the variation of the ambient density immediately ahead of the front. All possible front trajectories are taken into account, including limiting cases of the exponential and logarithmic form. The structure of the waves is analyzed by means of a phase plane defined in terms of two reduced coordinates. Loci of extrema of the integral curves in the phase plane are traced, and loci of singularities are determined on the basis of their intersections. Boundary conditons are introduced for the case where the medium into which the waves propagate is at rest. Representative solutions, pertaining to all the possible cases of blast waves bounded by shock fronts propagating into an atmosphere of uniform density, are obtained by evaluating the integral curves and determining the corresponding profiles of the gasdynamic parameters. Particular examples of integral curves for waves bounded by detonations are given, and all the degenerate solutions corresponding to cases where the integral curve is reduced to a point are delineated.

Oppenheim, A. K.↗

NASA NTRS1993

Extended hot-gas halos around starburst galaxies

A reanalysis of Einstein Imaging Proportional Counter (IPC) data and new observations from the Ginga Large Area (Proportional) counters (LAC) indicate the presence of extended X-ray emission (10-50 kpc) around the starburst galaxy M82. Here, we discuss our model of this emission, which was obtained by performing numerical hydrodynamic simulations of the starburst event to much later times and larger scales than were previously considered. For our models, we adopted a supernova rate of 0.1/yr, and an extended low-density static halo that is bound to the galaxy. There are three stages to the evolution of the wind-blown bubble and the propagation of the shock front: the bubble expands in an almost uniform density disk gas, with a deceleration of the shock front (t is less than or approximately 3.6 Myr); breakout from the disk and the upward acceleration of the shock front (3.6 Myr is less than or approximately t is less than or approximately 18 Myr); propagation into the halo, leading to a more spherical system and shock deceleration (18 Myr is less than or approximately t). For a halo density of 10(exp -3)/cu cm, the outflow reaches a distance of 40-50 kpc from the center of the starburst galaxy in 50 Myr. We calculated the time evolution of the X-ray luminosity and found that the extended starburst emits 3 x 10(exp 39) erg/s to 10(exp 40) in the Ginga LAC band and approximately 10(exp 41) erg/s in the Einstein band. The degree of the ionization equilibrium in the outflow and its effect on the iron K alpha line emission are discussed.

Tomisaka, Kohji↗

NASA NTRS1988

Channel formation in Pb-Sn, Pb-Sb, and Pb-Sn-Sb alloy ingots and comparison with the system NH4Cl-H2O

The formation of segregation channels during the unidirectional solidification of base chilled ingots has been studied as a function of composition in binary Pb-Sn and Pb-Sb and ternary Pb-Sn-Sb alloys. The patterns of channel distribution were characterized in the binary and ternary systems and are described as functions of temperature gradients, growth rates, dendrite spacings, and interdendritic permeabilities. Channels appear to nucleate at random across a dendritic front and subsequently to interact as they propagate, decreasing in density across the front. Assuming that the interdendritic spacing is the characteristic distance for a liquid perturbation, yields critical effective Rayleigh numbers which lie within a factor of x 40 for both metallic and aqueous systems. This correlation is close, considering the sensitivity to any assumed dimension and the range of material properties involved, and is taken to support a model for channel nucleation occurring close to the dendritic growth front.

Hellawell, A.↗

NASA NTRS1985

The flare origin of Forbush decreases not associated with solar flares on the visible hemisphere of the Sun

Investigations have shown that Forbush decreases (Fds) are produced by the propagation into the interplanetary space of a strong perturbation originating from a solar flare (Sf) accompanied by Type IV radioemission. As the front of the perturbation propagates into the interplanetary space, the region in which the galactic cosmic rays are modulated (Fd-modulated region) rotates westward with the Sun and is generally included between two boundary streams; therefore the Fds not associated with observed type IV Sfs (N.Ass.Fds) are likely to be produced by type IV Sfs occurred on the Sun's backside: these vents can be observed when the Earth crosses the corotating Western boundary of the modulated region.

Iucci, N.↗

NASA NTRS1979

Modal propagation angles in ducts with soft walls and their connection with suppressor performance

The angles of propagation of the wave fronts associated with duct modes are derived for a cylindrical duct with soft walls (acoustic suppressors) and a uniform steady flow. The angle of propagation with respect to the radial coordinate (angle of incidence on the wall) is shown to be a better correlating parameter for the optimum wall impedance of spinning modes than the previously used mode cutoff ratio. Both the angle of incidence upon the duct wall and the propagation angle with respect to the duct axis are required to describe the attenuation of a propagating mode. Using the modal propagation angles, a geometric acoustics approach to suppressor acoustic performance was developed. Results from this approximate method were compared to exact modal propagation calculations to check the accuracy of the approximate method. The results are favorable except in the immediate vicinity of the modal optimum impedance where the approximate method yields about one-half of the exact maximum attenuation.

Rice, E. J.↗

NASA NTRS1979

Modal propagation angles in ducts with soft walls and their connection with suppressor performance

Rice, E. J.↗