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DOE OSTI2023

Effect of a micro-scale dislocation pileup on the atomic-scale multi-variant phase transformation and twinning

In this paper, we perform concurrent atomistic–continuum (CAC) simulations to assess the contribution of the internal stress induced by the microscale dislocation pileup at an atomically structured interface to the atomic-scale phase transformations (PTs), reverse PTs, and twinning. The main novelty of this work is to unify the atomistic description of the interface and the coarse-grained (CG) description of the lagging dislocations away from the interface within one single framework. Our major findings are: (a) the interface dynamically responds to a pileup by forming steps/ledges, the height of which is proportional to the number of dislocations arriving at the interface; (b) the pileup-induced internal stress concentration profile follows neither the classical Eshelby model nor the super-dislocation model alone, but a combination of them; (c) when the pre-sheared sample is compressed, a direct square-to-hexagonal PT occurs ahead of the pileup tip and eventually grows into a wedge shape. The two variants of the hexagonal phases form a twin with respect to each other; (d) upon a further increase of the loading, part of the newly formed hexagonal phase transforms back to the square phase. The square product phase resulting from this reverse PT forms a twin with respect to the initial square phase. All phase boundaries (PBs) and twin boundaries (TBs) are stationary and correspond to zero thermodynamic Eshelby driving forces; and (e) the microscale dislocation pileup-induced internal shear stress and the structural change at the atomic-scale interface reduces the stress required for initiating a PT by a factor of 5.5, comparing with that in the sample containing no dislocations. This work is the first characterization of the behavior of PTs/twinning resulting from the reaction between a microscale dislocation slip and an atomically structured interface. In conclusion, the gained knowledge will advance our understanding of how the multi-phase material behaves in many complex physical processes, such as the synthesis of multi-phase high-entropy alloys or superhard ceramics under high-pressure torsion, deep mantle earthquakes in geophysics, and so on, which all involve dislocation slip, PTs, twinning, and their interactions across from the atomistic to the microscale and beyond.

36 MATERIALS SCIENCE↗

DOE OSTI2023

An innovative and alternative approach toward gear fabrication

In this paper, we present the first demonstration of single-step gear manufacturing via an innovative in-situ friction stir forging approach. This novel process is a natural extension to the friction stir processing technique and relies on shear and normal stresses to form the complex shapes. Friction stir welding pin tool with shoulder is plunged at high revolutions per minute (rpm) into the sample to heat it to the desired temperature and enable plastic flow. Then, the tool is forged at high plunge rate to form the desired structurally-sound and defect free complex shapes. To better visualize the process the experiments are complemented by a 3D thermomechanically coupled, smoothed particle hydrodynamics (SPH) model to understand the material flow pattern both radially and through thickness in the gear teeth, plastic strain distribution, and temperature profile. We have demonstrated application of I-FSF to inherently poor formable AZ31 Mg, AA 7075-T6, and AA5083–10 vol% TiB 2 composite and fabricated 14-tooth spur gears from these materials with minimal farther machining. In conclusion, microstructure of the forged gears exhibited a directional material flow pattern due to the normal forging action and refinement of grains to 6–13 μm through dynamically recrystallization across the radial, through-thickness direction, which is in good agreement with the corresponding SPH simulation results.

42 ENGINEERING↗

DOE OSTI2020

Combined light- and heat-induced shape memory behavior of anthracene-based epoxy elastomers

Abstract The development of multi-stimuli-responsive shape memory polymers has received increasing attention because of its scientific and technological significance. In this work, epoxy elastomers with reversible crosslinks are synthesized by polymerizing an anthracene-functionalized epoxy monomer, a diepoxy comonomer, and a dicarboxylic acid curing agent. The synthesized elastomers exhibit active responses to both light and heat enabled by the incorporated anthracene groups. When exposed to 365 nm UV light, additional crosslinking points are created by the photo-induced dimerization of pendant anthracene groups. The formation of the crosslinking points increases modulus and glass transition temperature of the elastomers, allowing for the fixation of a temporary shape at room temperature. The temporary shape remains stable until an external heat stimulus is applied to trigger the scission of the dimerized anthracene, which reduces the modulus and glass transition temperature and allows the elastomers to recover their original shapes. The effects of external stimuli on the thermal and dynamic mechanical properties of the elastomers are investigated experimentally and are correlated with molecular dynamics simulations that reveal the changes of structure and dynamics of the anthracene molecules and flexible chains.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Rapid solidified ductile Cu-Al-Mn ribbon and its elastocaloric potential

Abstract Cu-Al-Mn alloys display martensitic transformation over a wide range of temperatures. In addition to low cost, this alloy is known for its low transformation stress with reasonable latent heat favoring elastocaloric applications. However, the ductility of Cu-Al-Mn can be limited owing to ordering and intergranular fracture. Through rapid solidification by melt spinning, we show that Cu-Al-Mn ribbon can be made highly ductile (greater than 8% tensile strain in the as-spun state and 10% tensile strain after heat treatment). The ductility of the melt-spun ribbon is related to the suppression of L2 1 ordering that is characterized through magnetic property measurement. Heat treatment of the ribbon promotes bamboo grain formation, and the latent heat is increased to 6.4 J g −1 . Under tensile conditions, we show that the ribbon exhibited about 4 °C temperature change (4.4 °C on heating and 4.2 °C on cooling from 6.3% strain).

36 MATERIALS SCIENCE↗

DOE OSTI2022

Polymer Retention “Tailing” Phenomenon Associated with the Milne Point Polymer Flood

Summary Associated with the Milne Point polymer flood (on Alaska’s North Slope), this paper explores the unusual shape of hydrolyzed polyacrylamides (HPAM) breakout/propagation during dynamic polymer retention measurements in Milne Point core material. In contrast to conventional expectations, polymer retention does not delay the initial polymer arrival at the end of a Milne Point core. However, after effluent polymer concentrations rapidly rise to at least 50% of the injected value, the concentration gradually “tails” up over many pore volumes (PVs) before it finally achieves the injected value. To understand the origin and significance of this behavior, a wide range of core experiments were performed, including substantial variations in polymer concentration and molecular weight, core length, preservation state, sand grain size, and mineral composition. Illite was identified as primarily responsible for the tailing phenomenon. This phenomenon has important consequences that must be considered when projecting the performance of the field project. This work suggests that mineralogy analysis (especially for illite and kaolinite) may reveal whether tailing should be accounted for during simulations of polymer propagation/retention in a given field application.

Engineering↗

DOE OSTI2023

Kinetic Growth of Multicomponent Microcompartment Shells

An important goal of systems and synthetic biology is to produce high value chemical species in large quantities. Microcompartments, which are protein nanoshells encapsulating catalytic enzyme cargo, could potentially function as tunable nanobioreactors inside and outside cells to generate these high value species. Modifying the morphology of microcompartments through genetic engineering of shell proteins is one viable strategy to tune cofactor and metabolite access to encapsulated enzymes. However, this is a difficult task without understanding how changing interactions between the many different types of shell proteins and enzymes affect microcompartment assembly and shape. Here, we use multiscale molecular dynamics and experimental data to describe assembly pathways available to microcompartments composed of multiple types of shell proteins with varied interactions. As the average interaction between the enzyme cargo and the multiple types of shell proteins is weakened, the shell assembly pathway transitions from (i) nucleating on the enzyme cargo to (ii) nucleating in the bulk and then binding the cargo as it grows to (iii) an empty shell. Atomistic simulations and experiments using the 1,2-propanediol utilization microcompartment system demonstrate that shell protein interactions are highly varied and consistent with our multicomponent, coarse-grained model. Furthermore, our results suggest that intrinsic bending angles control the size of these microcompartments. Altogether, our simulations and experiments provide guidance to control microcomparmtent size and assembly by modulating the interactions between shell proteins.

defects↗

NASA NTRS1995

Stochastic charging of dust grains in planetary rings: Diffusion rates and their effects on Lorentz resonances

Dust grains in planetary rings acquire stochastically fluctuating electric charges as they orbit through any corotating magnetospheric plasma. Here we investigate the nature of this stochastic charging and calculate its effect on the Lorentz resonance (LR). First we model grain charging as a Markov process, where the transition probabilities are identified as the ensemble-averaged charging fluxes due to plasma pickup and photoemission. We determine the distribution function P(t;N), giving the probability that a grain has N excess charges at time t. The autocorrelation function tau(sub q) for the strochastic charge process can be approximated by a Fokker-Planck treatment of the evolution equations for P(t; N). We calculate the mean square response to the stochastic fluctuations in the Lorentz force. We find that transport in phase space is very small compared to the resonant increase in amplitudes due to the mean charge, over the timescale that the oscillator is resonantly pumped up. Therefore the stochastic charge variations cannot break the resonant interaction; locally, the Lorentz resonance is a robust mechanism for the shaping of etheral dust ring systems. Slightly stronger bounds on plasma parameters are required when we consider the longer transit times between Lorentz resonances.

Schaffer, L.↗

NASA NTRS2017

Space Weathering Rates in Lunar and Itokawa Samples

Space weathering alters the chemistry, microstructure, and spectral proper-ties of grains on the surfaces of airless bodies by two major processes: micrometeorite impacts and solar wind interactions. Investigating the nature of space weathering processes both in returned samples and in remote sensing observations provides information fundamental to understanding the evolution of airless body regoliths, improving our ability to determine the surface composition of asteroids, and linking meteorites to specific asteroidal parent bodies. Despite decades of research into space weathering processes and their effects, we still know very little about weathering rates. For example, what is the timescale to alter the reflectance spectrum of an ordinary chondrite meteorite to resemble the overall spectral shape and slope from an S-type asteroid? One approach to answering this question has been to determine ages of asteroid families by dynamical modeling and determine the spectral proper-ties of the daughter fragments. However, large differences exist between inferred space weathering rates and timescales derived from laboratory experiments, analysis of asteroid family spectra and the space weathering styles; estimated timescales range from 5000 years up to 108 years. Vernazza et al. concluded that solar wind interactions dominate asteroid space weathering on rapid timescales of 10(exp 4)-10(exp 6) years. Shestopalov et al. suggested that impact-gardening of regolith particles and asteroid resurfacing counteract the rapid progress of solar wind optical maturation of asteroid surfaces and proposed a space weathering timescale of 10(exp 5)-10(exp 6) years.

Keller, L. P.↗

NASA NTRS1992

Dust and gas jets: Evidence for a diffuse source in Halley's coma

The distribution of dust-scattered intensity in Halley's inner coma is measured with the Vega three-channel spectrometer at three selected wavelengths: 377, 482, and 607 nm. The variation along a cometo-centric radius may be described by a p(sup -s) law where p is the distance between nucleus and optical axis and s is an exponent which is equal to 1 except in an intermediate 3000 less than p less than 7000 km region where s = 1.5. The shape of the radial distribution may be explained with a model including solar radiation pressure effect and quantum scattering efficiencies calculated from Mie theory. Monochromatic images inside an angular sector having its apex at the nucleus show evidence of two dust jets which extend to 40,000 Km. The pixel-to-pixel ratio of two images of dust intensity at 377 and 482 nm shows that the scattered intensity presents an excess of blue coloration in a zone located around the jets between 10,000 and 25,000 km. This coloration is interpreted as being due to a population of sub-micronic grains which result of the fragmentation of dust particles transported in the jets. It is suggested that the diffuse source where an additional quantity of CO was detected might be connected with the presence of a dust jet. In the present scheme, grain particles with a size of several micron or 10 micron would be transported inside a dust jet to distances of several 10,000 km where they would suffer fragmentation and produce sub-micronic particles and a release of gas which would be at the origin of the diffuse source.

Clairemidi, Jacques↗

NASA NTRS1987

Theoretical modelling of the fine structures in sunspots

Until a decade ago most solar physicists thought of a sunspot as the upper end of a giant flux tube floating vertically. The existence of umbral dots and penumbral grains has been known for several decades. On the basis of available observations, they seem to be regions of photospheric intensity with upflowing gas motion and magnetic fields much weaker than in the surrounding sunspot surface. It has also been suggested that the differences in the appearances of umbral dots and granular cells are caused by the highly nonlinear nature of the convection problem in the presense of strong magnetic fields. The main ideas are presented here without any equations. It can be shown that a pocket of field free gas surrounded by a vertical magnetic field in the presence of gravity takes up the shape of a tapering column ending at a vertex at the top. Some convection is expected to take place in the trapped field free gas, whereas the magnetic field around it makes those regions stable against convection. Eventually the apex of the tapering column reaches the photospheric surface where the bulging of the magnetic field makes the field no longer able to close on the field free gas and trap it underneath.

Choudhuri, Arnab Rai↗

DOE OSTI2026

Effect of deposition rate on microstructure and mechanical properties of 17-4 PH stainless steel fabricated by laser engineered net shaping

Laser engineered net shaping (LENS) is an additive manufacturing technique for fabricating and repairing metallic components. However, the relationships between its process parameters and the resulting mechanical properties of alloys such as 17-4 precipitation-hardening (PH) stainless steel require further investigation to enable reliable application. This study examines the specific effect of LENS deposition rate on the microstructure and mechanical properties of 17-4 PH stainless steel. Specimens were fabricated at two different deposition rates (8.47 and 9.31 mm s−1), subjected to subsequent solution and H900 aging treatment, and then evaluated via tensile testing, hardness measurements, and microscopy. A higher deposition rate results in a finer grain structure but increased porosity, leading to greater ultimate tensile strength (∼1294 MPa) yet lower ductility (strain at failure ∼5.8%) compared to the slower deposition rate (∼1266 MPa, ∼9.0% strain). Hardness follows the same trend as tensile strength. Tensile fracture surfaces for both conditions exhibited a mixed mode of ductile dimples and brittle quasi-cleavage regions, with chromium/silicon oxide particles identified within dimples. Complementary finite element modeling indicates that small void fractions primarily reduce ductility by enhancing localized plasticity, with only a marginal decrease in tensile strength. These integrated experimental and numerical results elucidate the mechanical properties linked to deposition rate, providing insight into tailoring LENS processes to achieve desired properties of 17-4 PH stainless steel.

17-4 PH stainlesssteel↗

DOE OSTI2024

Refining Microstructures in Additively Manufactured Al/Cu Gradients Through TiB 2 Inclusions

Here, the additive manufacture of compositionally graded Al/Cu parts by laser engineered net shaping (LENS) is demonstrated. The use of a blue light build laser enabled deposition on a Cu substrate. The thermal gradient and rapid solidification inherent to selective laser melting enabled mass transport of Cu up to 4 mm from a Cu substrate through a pure Al deposition, providing a means of producing gradients with finer step sizes than the printed layer thicknesses. Divorcing gradient continuity from layer or particle size makes LENS a potentially enabling technology for the manufacture of graded density impactors for ramp compression experiments. Printing graded structures with pure Al, however, was prevented by the growth of Al 2 Cu 3 dendrites and acicular grains amid a matrix of Al 2 Cu. A combination of adding TiB 2 grain refining powder and actively varying print layer composition suppressed the dendritic growth mode and produced an equiaxed microstructure in a compositionally graded part. Material phase was characterized for crystal structure and nanoindentation hardness to enable a discussion of phase evolution in the rapidly solidifying melt pool of a LENS print.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Closed-loop control of meltpool temperature in directed energy deposition

The objective of this work is to mitigate flaw formation in powder and laser-based directed energy deposition (DED) additive manufacturing process through close-loop control of the meltpool temperature. In this work, the meltpool temperature was controlled by modulating the laser power based on feedback signals from a coaxial two-wavelength imaging pyrometer. The utility of closed-loop control in DED is demonstrated in the context of practically inspired trapezoid-shaped stainlesssteel parts (SS 316L). We demonstrate that parts built under closed-loop control have reduced variation in porosity and uniform microstructure compared to parts built under open-loop conditions. For example, post-process characterization showed that closed-loop processed parts had a volume percent porosity ranging from 0.036% to 0.043%. In comparison, open-loop processed parts had a larger variation in volume percent porosity ranging from 0.032% to 0.068%. Further, parts built with closed-loop processing depicted consistent dendritic microstructure. By contrast, parts built with open-loop processing showed microstructure heterogeneity with the presence of both dendritic and planar grains, which in turn translated to large variation in microhardness

36 MATERIALS SCIENCE↗

NASA NTRS2008

New Insights into the Composition and Texture of Lunar Regolith Using Ultrafast Automated Electron-Beam Analysis

Sieved grain mounts of Apollo 16 drive tube samples have been examined using QEMSCAN - an innovative electron beam technology. By combining multiple energy-dispersive X-ray detectors, fully automated control, and off-line image processing, to produce digital mineral maps of particles exposed on polished surfaces, the result is an unprecedented quantity of mineralogical and petrographic data, on a particle-by-particle basis. Experimental analysis of four size fractions (500-250 microns, 150-90 microns, 75-45 microns and < 20 microns), prepared from two samples (64002,374 and 64002,262), has produced a robust and uniform dataset which allows for the quantification of mineralogy; texture; particle shape, size and density; and the digital classification of distinct particle types in each measured sample. These preliminary data show that there is a decrease in plagioclase modal content and an opposing increase in glass modal content, with decreasing particle size. These findings, together with data on trace phases (metals, sulphides, phosphates, and oxides), provide not only new insights into the make-up of lunar regolith at the Apollo 16 landing site, but also key physical parameters which can be used to design lunar simulants, and compute Figures of Merit for each material produced.

Rickman, Doug↗

NASA NTRS1985

The Martian dust storm of Sol 1742

After nearly five earth years on Mars, the Mutch Memorial Station (Viking Lander 1) finally witnessed a local dust storm that eroded trenches, conical piles, and other disturbed surfaces in the sample field and near the Lander. The event, called the Dust Storm of Sol 1742, occurred late in the third winter of Lander observations between Sols 1728 and 1757. Analyses of tiny new wind tails and movement of materials indicate that the eroding winds were variable but northeasterly than those that had previously shaped the surface. Pebbly residues and movement of 4-5 mm clods suggest drag velocities or friction speeds of the winds were about 2.2-4.0 m/s. Wind speeds at the height of the meteorology boom (1.6 m) were probably about 40-50 m/s. Much of the observed erosion could have occurred in a few to several tens of seconds, but somewhat longer times are suggested by analogy with the erosion of terrestrial soils. Most of the erosion occurred where preexisting equilibrium conditions of surface configurations and surface material properties had been altered by the Lander during landing and during surface-sampler activities, but thin layers of bright fine-grained dust were also removed and redistributed. Surfaces where preexisting equilibrium conditions were unaltered appeared to be uneroded.

Moore, H. J.↗

NASA NTRS1991

Regolith-structure modeling

Early lunar missions have provided a basic understanding of the physical and strength properties of lunar regolith, which have been shown to differ from those of dry terrestrial granular soils. Lunar regolith is predominantly a fine sand of which nearly 40 percent can be characterized as silt with a particle size smaller than 100 micrometers. The top 10 to 20 cm of the regolith can be characterized as being in a loose to medium-loose state. The density of the regolith, however, rapidly increases below a depth of 20 cm. The highly irregular and angular shapes of the regolith particles tend to interlock and create relatively strong mechanical bonds that give the particulate mass substantial cohesive properties and smaller amounts of tensile strength properties. In addition, the friction angle of lunar regolith at medium to high densities is quite high and often exceeds 55 degrees. These known properties of lunar regolith have been matched in a terrestrially-manufactured analog known as Minnesota Lunar Simulant. A variety of experiments were conducted using this simulant to both verify existing information and generate new information on the physical and constitutive properties of lunar regolith. These experiments include maximum and minimum density determinations, specific mass of solids, grain-size distribution, conventional triaxial compression and extension, isotropic compression, one-dimensional compression, direct shear, and direct tension. Direct shear experiments were conducted under atmospheric and vacuum conditions. Results of the physical and strength experiments compare closely to results obtained from lunar missions. Results of simulant strength experiments performed in vacuum indicated no observable difference from results obtained in air. A test bed currently under study is one involving a regolith shield covering a first-generation human habitat module. It is understood that regolith in depths ranging from 3 to 5 meters is required for radiation shielding for habitation and workspace. The habitat module is treated as a rigid cylindrical tube with a smooth exterior. By making the cylinder rigid, a complex interaction problem is reduced to a situation where we can consider the support regolith and the shielding regolith as behaving independently of the structural properties of the cylindrical structure. Medium-dense lunar simulant was placed around a scaled model of the habitat module to provide a radiation shield. This embankment-type shield was constructed in relatively thin but fine layers by compacting, by mechanical vibratory means, layer upon layer of simulant placed adjacent to the horizontally-aligned cylinder. The slope angles were constructed at 55 degrees. The model described above was studied in a geotechnical centrifuge, which allows for the scaling of model dimensions to prototype dimensions by increasing the acceleration of gravity on the model. The deformation response can be scaled up to prototype dimensions to provide an assessment of the deformation patterns of the lunar structure. The actual process of local and/or global growth of instabilities or skip planes can also be observed.

Ko, Hon-Yim↗

NASA NTRS1976

Microcraters and solar flare tracks in crystals from carbonaceous chondrites and lunar breccias

Results of microcrater and solar-flare track studies of grains from the interiors of five carbonaceous chondrites and one lunar 'soil breccia' are combined to investigate variations in solar flare intensity, variations in micrometeorite particle flux, characteristics of interplanetary submicron particles, and the probable region in space where the precompaction irradiation occurred. The thickness turnover rate, material loss rate, and other parameters of the regolith-like surface where the meteorites must have formed are determined to a certain extent by considering published data on solar-wind and spallogenic species in the meteorites in conjunction with the present data. It is found that: (1) most irradiation features are most plausibly explained in terms of a regolith origin; (2) the shape of the solar-flare energy spectrum has not changed over the last 4.2 billion years; (3) the flux of small micrometeoroids about 4.2 billion years ago cannot have been more than 4 to 20 times higher than the flux today; and (4) parent-body regolith turnover rates were not extremely high.

Goswami, J. N.↗

DOE OSTI2025

Resonance ultrasound prediction of residual stress within a hybrid layer for additively manufactured samples

Hybrid additive manufacturing (AM) involves secondary processes or energy sources to alter specified locations within the build volume. Each hybrid step can refine the grain size, increase dislocation density, or modify residual stresses. Typically, the changes in mechanical properties are not confined within a single layer but have a compounding effect on preceding layers. Existing methods of measuring AM residual stress are limited in terms of their sensitivity, or they are destructive measurements. We propose using resonant ultrasound spectroscopy (RUS) to measure the residual stress in hybrid-AM components noninvasively, based on changes to the resonances, compared to a stress-free component. In this paper, we use finite element models to simulate residual stress in hybrid-AM components and to examine the sensitivity of RUS measurements in terms of frequency shifts and mode shapes with respect to single hybrid layers. Then, the RUS results are used to predict stress for a layer at a known location with unknown stress. Here, the approach highlights the capabilities of RUS to address an AM characterization challenge.

36 MATERIALS SCIENCE↗