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At least 163 records · Page 9

mystic : software for autonomous discovery and design under uncertainty

Throughout the diverse range of science and engineering applications, there is a growing desire to develop computational methods that can reliably predict the behavior of complex systems. Specifically, there is a strategic need for tools that can robustly forecast the behavior of complex physical systems, where data may be high-dimensional, noisy, or sparse, and models of the system may be time-dependent or include uncertainty. We use mystic to build tools that leverage statistical learning, physics-informed learning, and active learning in the efficient generation of reliably predictive surrogates for complex physical systems. mystic is a robust, proven, open-source optimization and uncertainty quantification toolkit with over a decade of use in the design and optimization of neutron instrumentation, solar-powered drones, and gasguns, and in iterative tuning of models for Raman spectroscopy and elastoplastic materials strength. Recent developments have focused on automated learning of statistically robust surrogates under uncertainty, with applications in materials in extreme environments, nanostructures, materials simulations and strength models, and the failure of shielding under particle radiation. In 2020, McKerns demonstrated active learning of optimally robust surrogates with respect to new simulated data for molecular dynamics simulations of materials mixing in warm dense matter, and is currently applying active learning to the automated steering of particle accelerator beams and the optimal design and control of quantum optical sensor instrumentation.

42 ENGINEERING↗

Shape-preserving machining produces gradient nanolaminate medium entropy alloys with high strain hardening capability

A high density of grain boundaries can potentially increase structural materials' strength, but at the expense of losing the materials' strain hardening ability at high flow stress levels. However, endowing materials with grain size gradients and a high density of internal interfaces can simultaneously increase the strength and strain hardening ability. This applies particularly for through-thickness gradients of nanoscale interface structures. In this work, we apply a machining method that produces metals with nanoscale interface gradients. Conventional bulk plastic deformation such as rolling, a process applied annually to about 2 billion tons of material, aims to reduce the metal thickness. We have modified this process by introducing severe strain path changes, realized by leading the sheet through a U-turn while preserving its shape, an approach known as ‘hard turning’. Furthermore, we applied this process at both room temperature and 77 K to a NiCrCo medium entropy alloy. Micropillar compression was conducted to evaluate the mechanical response. After hard turning at room temperature, the surface microstructure obtained a ~50% increase in yield stress (0.9 GPa) over the original state with homogeneous grain size (0.4 GPa), but the initial strain hardening rate did not show significant improvement. However, after hard turning at 77 k, the gradient nanolaminate structure tripled in yield stress and more than doubled its initial strain hardening rate. The improvements were achieved by introducing a specific microstructure that consists of gradient nanolaminates in the form of nanospaced twins and martensite in the face center cubic (fcc) phase. This microstructure was formed only at cryogenic temperature. It was found after turning at room temperature that only nanospaced twins were present in the fcc phase inside nanolaminates that had formed at the surface. The origin of the enhanced strain hardening mechanism was studied. Joint density functional theory (DFT) and axial next nearest neighbor Ising (ANNNI) models were used to explain the temperature-dependent phase formation of the NiCrCo nanolaminate at the surface of the hard-turned material.

36 MATERIALS SCIENCE↗

The Enigmatic Longevity of Granular Materials on Mars: The Case for Geologically Episodic Dune Formation

Martian sand dunes are concentrated in vast sand seas in the circumpolar belt of the planet's northern hemisphere, but they are also pervasive over the whole planet. Their occurrence is to be expected on a super-arid planetary surface subjected to boundary layer drag from a continually active atmosphere. Whilst their occurrence is to be expected, their survival is enigmatic. But the enigma only arises if the martian system is considered similar to Earth's --where sand is moved highly frequently, more or less on a seasonal basis. Experimentally it is readily demonstrated that active sand will soon wear down to small grains and eventually diminish to below the critical sand size required to sustain dune formation. According to conventional wisdom, sand moves at higher speeds on Mars than on Earth, and if it were to move as frequently as it does on Earth, then the dune-forming sand population should have long since disappeared, given the great longevity of the martian aeolian system (Sagan coined the term "kamikaze" grains to express this disappearance). No supply of sand could keep pace with this depletion, especially in light of the fact that Mars does not have very active weathering, nor significant crustal differentiation. On Earth, plate tectonics, magmatic activity, and general crustal differentiation over geological time have produced great concentrations of quartz crystals in the continental crustal masses. Not only are these quartz grains chemically and mechanically resilient, they are about the right size for being transported by either wind or water. Add to this, the geologically recent contribution of glacial grinding, and it is easy to see why there are dune field on Earth. So what are the martian dunes composed of, and how does the material survive the eons of attrition? In addition to experimental demonstrations of sand comminution in laboratory aeolian simulations, the problem can be approached from first principles. Sagan showed that by simple considerations of material strength versus mechanical work applied to the material, comminution to sub-sand size would be inevitable. Another semi-analytical approach might be taken by considering that the archetypal aeolian sand surface texture is an irregularly pitted ("frosted") surface composed of chipping hollows approximately 10 microns in diameter, 5 microns deep. Their volume = about 250 cubic microns, or about 1/25000 of the volume of a 100 micron diameter dune grain. Because a saltating grain always strikes another grain, then two surfaces are impacted. Thus each grain undergoes two impacts for every one saltation leap, when the impact statistics are considered for a closed dune system (it can be calculated that a grain can never undergo <1 impact, and never >2 per saltation leap). Hence, if we conservatively assume that there is damage to a grain each time it bounces, but with the minimum damage of only 2 microscopic craters per impact, then approximately 12,500 impacts are required to completely eliminate the grain. Of course, it would require only a fraction of this amount to reduce the grain to below sand size. A grain will make only several tens of saltation leaps on the stoss side of a dune before becoming buried on the lee slope. The dune then has to move its full length before the grain is exhumed again for abrasion. Even with this hiatus in transport, it is easy to see that terrestrial dunes need resupplying with sand in order to survive. In recent theoretical work it has been shown that martian aeolian transport may be initiated with high-speed grains, but this converts to a lower energy dynamic transport equilibrium in which a reptation population dominates grain transport (on Earth, at least half of the flux is by reptation and creep). On Mars, therefore, average grain speeds may be lower than those on Earth, or at least comparable. This would permit greater longevity for martian sands, but it would not go far enough to solve the survival problem. It may, however, explain why martian dunes are about the same size as terrestrial dunes. If martian saltation leaps were significantly longer than on Earth (as usually assumed), then a dune's lee slope would have to be correspondingly longer in order to trap the sand; this would scale up the whole dune structure. But with shorter trajectories in a reptation population, larger dunes would be unnecessary. Additional information is contained in the original.

Marshall, J.↗

Chemical Complexity Controls Energy Dissipation and Defect Evolution

The development of metallic alloys is arguably one of the oldest sciences, dating back at least 3,000 years. Most research and applications have been focused on alloys with comprised multiple phases with one or two dominant elements, to which the addition of alloying elements in low concentrations leads to various performance improvements and changes in radiation resistance. In sharp contrast to traditional alloys, recent success in the synthesis of single phase concentrated solid solution alloys (SP-CSAs) has opened up new frontiers in materials research. In these alloys, a random arrangement of multiple elemental species on a lattice (fcc or bcc) results in unique site-to-site lattice distortions and local disordered chemical environments. Intense radiation in nuclear fission and fusion energy power systems, nuclear waste forms, high-energy accelerators and space exploration transfers energy to the electrons and atoms that make up the material, and thereby produces defects that ultimately compromise material strength and lifetime. A grand challenge in materials research is to understand complex electronic correlations and non-equilibrium atomic interactions, and how such intrinsic properties and dynamic processes affect energy transfer and defect evolution in irradiated materials. Since SP-CSAs possess unique links between intrinsic material properties (can be altered by alloy complexity), energy dissipation and various defect dynamic processes; they are ideal systems to fill knowledge gaps between electronic- /atomic-level interactions and radiation resistance mechanisms. In our work, we show that chemical disorder and compositional complexity in SP-CSAs have an enormous impact on defect dynamics through substantial modification of energy dissipation pathways. Based on a closely integrated computational and experimental study using a novel set of Ni-based SP-CSAs, we have explicitly demonstrated that increasing chemical disorder can lead to a substantial reduction in the electron mean free path and electrical and thermal conductivity. These reductions have a significant impact on energy dissipation and consequentially on defect evolution during ion irradiation. Considerable enhancement in radiation resistance with increasing chemical complexity from pure nickel to binary, and to more complex quaternary solid solutions, is observed under ion irradiation. Contrary to conventional alloys with low solute concentration but multiple phases, energy dissipation and defect evolution at the level of electrons and atoms in SP- CSA systems with extreme compositional disorder is an unexplored frontier in materials science. The integrated experimental/modeling effort provides new insights into defect dynamics at the level of atoms and electrons, and an innovative path forward towards solving a long-standing challenge in structural materials. Increasing chemical complexity achieved orders-of-magnitude reductions in electron mean free paths and electron and thermal conductivities of alloys of NiCo, NiFe and NiCoFeCr, compared to Ni, and suppressed damage accumulation under ion irradiation. This discovery provides insights to address the grand challenge of understanding complex electronic correlations and non-equilibrium atomic interactions, and the effect of these intrinsic properties and dynamic processes on energy transfer and defect evolution in irradiated materials. Understanding how material properties and defect dynamics can be tailored by alloy complexity may pave the way for new design principles of functional alloys. (authors)

36 MATERIALS SCIENCE↗

Comparison of impact results for several polymeric composites over a wide range of low impact velocities

Static indentation, falling weight, and ballistic impact tests were conducted in clamped plates made of AS4/3501-6 and IM7/8551-7 prepreg tape. The transversely isotropic plates were nominally 7-mm thick. Pendulum and ballistic tests were also conducted on simply supported plates braided with Celion 12000 fibers and 3501-6 epoxy. The 20 degree braided plates were about 5-mm thick. The impactors had spherical or hemispherical shapes with a 12.7 mm diameter. Residual compression strength and damage size were measured. For a given kinetic energy, damage size was least for IM7/8551-7 and greatest for the braided material. Strengths varied inversely with damage size. For a given damage size, strength loss as a fraction of original strength was least for the braided material and greatest for AS4/3501-6 and IM7/8551-7. Strength loss for IM7/8551-7 and AS4/3501-6 was nearly equal. No significant differences were noticed between damage sizes and residual compression strengths for the static indentation, falling weight, and ballistic tests of AS4/3501-6 and IM7/8551-7. For the braided material, sizes of damage were significantly less and compression strengths were significantly more for the falling weight tests than for the ballistic tests.

Poe, C. C., Jr.↗

Solvent-Mediated Control of Nanocellulose Dispersion: An Integrated Computational and Experimental Investigation

Fibrillated cellulose derived from forestry feedstocks represents a renewable and high-strength materials platform for circular bioeconomies. However, its practical implementation is hindered by the irreversible aggregation of nanocellulose architectures, including cellulose nanofibers (CNFs). Solvent-based dispersion offers a simple and practical route to prevent CNF aggregation. Here, in this work, we integrate classical and enhanced sampling molecular dynamics (MD) simulations with experimental suspension rheology and atomic force microscopy (AFM) to elucidate how solvent environments tune CNF–CNF interactions and dispersion stability. CNF–CNF contact free energies computed from MD simulations reveal reduced aggregation in acetone/water, γ-valerolactone (GVL)/water, and tetrahydrofuran (THF)/water and pure acetone compared with pure water, reflecting stronger CNF-solvent relative to inter-CNF interactions. Correspondingly, CNF-solvent suspensions in these solvent systems exhibit stronger inter-fibril network structures and enhanced recovery compared to water, indicating improved CNF-solvent affinity. Liquid cell AFM imaging in acetone–water mixtures and in pure acetone further confirm the presence of well-dispersed CNFs. By combining multiscale computation with targeted experiments, this study establishes a rational framework for solvent design to achieve stable nanocellulose dispersions for high-strength biobased materials and efficient bioenergy conversion.

cellulose↗

Measuring the Tensile Strength of B/AL Composites

Proposed nondestructive technique correlates damping measurements with material strength. Increasing axial damping and decreasing axial tensile strength are observed after 1-hour treatment of B/AL composites containing about 50 percent fiber. Damping was measured in vacuum at frequencies near 2,000 Hz, and tensile strength was normalized by maximum strength observed before thermally induced degradation.

Dicarlo, J. A.↗

Elucidating size effects on the yield strength of single-crystal Cu via the Richtmyer–Meshkov instability

Capturing the dynamic response of a material under high strain-rate deformation often demands challenging and time consuming experimental effort. While shock hydrodynamic simulation methods can aid in this area, a priori characterizations of the material strength under shock loading and spall failure are needed in order to parameterize constitutive models needed for these computational tools. Moreover, parameterizations of strain-rate-dependent strength models are needed to capture the full suite of Richtmyer–Meshkov instability (RMI) behavior of shock compressed metals, creating an unrealistic demand for these training data solely on experiments. Herein, we sweep a large range of geometric, crystallographic, and shock conditions within molecular dynamics (MD) simulations and demonstrate the breadth of RMI in Cu that can be captured from the atomic scale. In this work, yield strength measurements from jetted and arrested material from a sinusoidal surface perturbation were quantified as Y RMI = 0.787 ± 0.374 GPa, higher than strain-rate-independent models used in experimentally matched hydrodynamic simulations. Defect-free, single-crystal Cu samples used in MD will overestimate Y RMI , but the drastic scale difference between experiment and MD is highlighted by high confidence neighborhood clustering predictions of RMI characterizations, yielding incorrect classifications.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

A statistical, micromechanical theory of the compressive strength of brittle materials

A general theory of the compressive strength of brittle materials is presented. This theory proposes that failure is brought about by structural weakening from accumulated crack damage which increases with the stress level. The statistics of the flaw distribution and the mechanism of crack initiation and extension are important. A sample calculation using the theory is given to demonstrate its application

Adams, M.↗

Innovative Development Selection and Testing to Reduce Cost and Weight of Materials for BOP Components

The primary objective of this effort is to identify alloys to replace type 316/316L in hydrogen service for balance of plant (BOP) applications onboard fuel cell electric vehicles (FCEVs). Type 316/316L austenitic stainless steels are used extensively in hydrogen systems for their resistance to hydrogen embrittlement, which is attributed to the relatively high nickel content of type 316/316L alloys. Nickel content, however, drives the cost of austenitic stainless steels, thus type 316/316L alloys impose a cost premium compared to similar alloys with lower nickel content. Since the cost of BOP components is a large fraction of the cost of hydrogen fuel systems (even dominating the cost at low production volumes [1]), alternative materials are desired. In addition, type 316/316L alloys are relatively low strength, thus high-pressure components tend to be heavy to accommodate the stresses associated with the pressure loads. Higher-strength materials will reduce weight of the components (an added benefit for onboard components) and contribute to lower cost since less material is needed. However, engineering data to justify selection of lower cost and higher strength alloys for high-pressure hydrogen service are currently unavailable. Moreover, alloy design could enable low cost solutions to the specific needs of onboard hydrogen storage.

33 ADVANCED PROPULSION SYSTEMS↗

Statistical distribution of mechanical properties for three graphite-epoxy material systems

Graphite-epoxy composites are playing an increasing role as viable alternative materials in structural applications necessitating thorough investigation into the predictability and reproducibility of their material strength properties. This investigation was concerned with tension, compression, and short beam shear coupon testing of large samples from three different material suppliers to determine their statistical strength behavior. Statistical results indicate that a two Parameter Weibull distribution model provides better overall characterization of material behavior for the graphite-epoxy systems tested than does the standard Normal distribution model that is employed for most design work. While either a Weibull or Normal distribution model provides adequate predictions for average strength values, the Weibull model provides better characterization in the lower tail region where the predictions are of maximum design interest. The two sets of the same material were found to have essentially the same material properties, and indicate that repeatability can be achieved.

Reese, C.↗

Grain neighbour effects on twin transmission in hexagonal close-packed materials

Materials with a hexagonal close-packed (hcp) crystal structure such as Mg, Ti and Zr are being used in the transportation, aerospace and nuclear industry, respectively. Material strength and formability are critical qualities for shaping these materials into parts and a pervasive deformation mechanism that significantly affects their formability is deformation twinning. The interaction between grain boundaries and twins has an important influence on the deformation behaviour and fracture of hcp metals. Here, statistical analysis of large data sets reveals that whether twins transmit across grain boundaries depends not only on crystallography but also strongly on the anisotropy in crystallographic slip. As a result, we show that increases in crystal plastic anisotropy enhance the probability of twin transmission by comparing the relative ease of twin transmission in hcp materials such as Mg, Zr and Ti.

36 MATERIALS SCIENCE↗

Probabilistic and Possibilistic Analyses of the Strength of a Bonded Joint

The effects of uncertainties on the strength of a single lap shear joint are explained. Probabilistic and possibilistic methods are used to account for uncertainties. Linear and geometrically nonlinear finite element analyses are used in the studies. To evaluate the strength of the joint, fracture in the adhesive and material strength failure in the strap are considered. The study shows that linear analyses yield conservative predictions for failure loads. The possibilistic approach for treating uncertainties appears to be viable for preliminary design, but with several qualifications.

Stroud, W. Jefferson↗

Need for development of higher strength cryogenic structural materials for fusion magnet

A prototype fusion reactor is targeted as a beyond ITER project which is so called DEMO. Several conceptual designs have been carried out. Recently, in order to recognize practical aspects on maintenance of the prototype reactor, the replacement procedure of in-vessel components was focused and “sector process” was proposed. The process is that the reactor consists of sectors and all sectors will be drowned and replaced in a short time. The slim coil which generated higher magnetic field is required to realize the sector process. From the point of coil design, the occupancy of the structural material on the cross section of the coil increases with an increase of magnetic field. To realize the slim coil, the cryogenic structural material with higher yield strength and the proper toughness is desired.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Optimization of current waveform tailoring for magnetically driven isentropic compression experiments

The Thor pulsed power generator is being developed at Sandia National Laboratories. The design consists of up to 288 decoupled and transit time isolated capacitor-switch units, called “bricks,” that can be individually triggered to achieve a high degree of pulse tailoring for magnetically driven isentropic compression experiments (ICE) [D. B. Reisman et al., Phys. Rev. Spec. Top.–Accel. Beams 18, 090401 (2015)]. The connecting transmission lines are impedance matched to the bricks, allowing the capacitor energy to be efficiently delivered to an ICE strip-line load with peak pressures of over 100 GPa. Thor will drive experiments to explore equation of state, material strength, and phase transition properties of a wide variety of materials. We present an optimization process for producing tailored current pulses, a requirement for many material studies, on the Thor generator. This technique, which is unique to the novel “current-adder” architecture used by Thor, entirely avoids the iterative use of complex circuit models to converge to the desired electrical pulse. We begin with magnetohydrodynamic simulations for a given material to determine its time dependent pressure and thus the desired strip-line load current and voltage. Because the bricks are connected to a central power flow section through transit-time isolated coaxial cables of constant impedance, the brick forward-going pulses are independent of each other. We observe that the desired equivalent forward-going current driving the pulse must be equal to the sum of the individual brick forward-going currents. We find a set of optimal brick delay times by requiring that the L{sub 2} norm of the difference between the brick-sum current and the desired forward-going current be a minimum. We describe the optimization procedure for the Thor design and show results for various materials of interest.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Optimization of Isentropic Compression Loads on Current-Adder Pulsed Power Accelerator Architectures

The Thor pulsed power generator is being developed at Sandia National Laboratories. The design consists of up to 288 decoupled and transit time isolated capacitor-switch units, called “bricks”, that can be individually triggered to achieve a high degree of pulse tailoring for magnetically-driven isentropic compression experiments (ICE). The connecting transmission lines are impedance matched to the bricks, allowing the capacitor energy to be efficiently delivered to an ICE strip-line load with peak pressures of over 100 GPa. Thor will drive experiments to explore equation of state, material strength, and phase transition properties of a wide variety of materials. We present an optimization process for producing tailored current pulses, a requirement for many material studies, on the Thor generator. This technique, which is unique to the novel “current-adder” architecture used by Thor, entirely avoids the iterative use of complex circuit models to converge to the desired electrical pulse. We describe the optimization procedure for the Thor design and show results for various materials of interest. Also, we discuss the extension of these concepts to the megajoule-class Neptune machine design. Given this design, we are able to design shockless ramp-driven experiments in the 1 TPa range of material pressure.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Design application and development of spacecraft in LEO utilizing LDEF results

In general, the results from the Long Duration Exposure Facility (LDEF) have provided much useful information on material sensitivity in the low-Earth orbit (LEO) environment. This is particularly true for selected materials such as thermal control coatings, composites, polymers, fasteners and solar cells. However, LDEF material sensitivity data for other materials like glasses, glass coatings, lubricants, adhesives and seal materials were limited. Some of this important LDEF material sensitivity data has not yet been addressed in detail at the LDEF meetings. The type of material information needed in the design and development of a new spacecraft in LEO depends to a large extent on program phase. In early program phases it is only necessary to have material sensitivity data to determine what materials may or may not work. Later program phases require details on the material strength, optical properties, and/or other long term survivability requirements for materials in LEO. Unfortunately, documentation of exposure results for many materials sensitivity experiments that flew on LDEF has not yet been summarized in a convenient form for use by multiple users. Documentation of this data in a form convenient for scientists, engineers as well as technicians remains a significant area of concern for the aerospace industry. Many of the material experiments that flew on LDEF were only designed to measure material sensitivity for one year in an LEO environment. However, some materials expected to survive one year simply did not survive the 5.8 years that LDEF eventually remained in orbit. Therefore the survivability of several materials in an LEO environment was determined by default. Most of the LDEF materials experiments were not designed to establish long term material survivability data. This long term material survivability data is particularly useful in later program phases of spacecraft development. The lack of more controlled materials experiments to determine long term material survivability was one of the major limitations of many LDEF experiments. The identified need for this critical information on the long term survivability offers a challenge to possible future LDEF type experiments.

Rauch, George B., Jr.↗

Application of Regolith Polymer Composite FFF Construction in Simulated Lunar Conditions

NASA’s Artemis program has the lofty goal of creating a sustained lunar presence to provide unprecedented opportunities for scientific discovery and to ensure American industry’s access to the unlimited resources and commercial potential in space. To achieve this goal, NASA must incrementally develop and expand its capabilities beyond the short lunar stays of the Apollo program to a robust continued presence with infrastructure and equipment to reduce mission risk by providing safer and more reliable access to the surface, its resources, and protection from the environment. Kennedy Space Center’s Swamp Works Granular Mechanics and Regolith Operations laboratory has partnered with AI SpaceFactory to develop the architectural and structural design of a robotically constructable unpressurized shelter. The shelter, called Lina is designed to protect astronauts and surface assets from radiation, meteoroid impact, moon quakes and thermal gradients. A Fused Filament Fabrication (FFF) construction process using regolith polymer composites was developed. The construction system and associated print parameters are discussed along with the environmental simulation equipment and a summary of test conditions. Test samples were printed in simulated lunar dirty thermal vacuum conditions (~-180 C, ~10-3 torr) and subjected to a series of tests. The resulting strength properties are summarized here, the full details of the material characteristics are provided in a related paper. Lina’s structural design criteria and the resulting initial structure design are detailed in two related papers, this paper presents an update to Lina’s design based on the achieved material strength properties. Finally, a scaled down version of the updated Lina was built on a regolith simulant surface using a novel anchoring technique in simulated lunar vacuum conditions.

lunar infrastructure↗