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DOE OSTI2017

Experimental studies of the magnetic structure and plasma dynamics in current sheets (a review)

Based on measurements of magnetic fields in current sheets, spatial distributions of the electric current and electrodynamic forces in successive stages of the sheet evolution are determined. Two new effects manifesting themselves mostly in the late stages of the current sheet evolution have been discovered, namely, expansion of the current flow region at the periphery of the sheet and the appearance of a region with inverse currents, which gradually expands from the periphery toward the center of the sheet. Using spectroscopic methods, generation of superthermal plasma flows accelerated along the sheet width from the center toward the periphery has been revealed and investigated. The measured energies of accelerated plasma ions satisfactorily agree with the Ampère forces determined from magnetic measurements. The excitation of inverse currents additionally confirms the motion of high-speed plasma flows from the center of the current sheet toward its side edges.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2015

Characterization of microstructure and property evolution in advanced cladding and duct: Materials exposed to high dose and elevated temperature

Designing materials for performance in high-radiation fields can be accelerated through a carefully chosen combination of advanced multiscale modeling paired with appropriate experimental validation. Here, the studies reported in this work, the combined efforts of six universities working together as the Consortium on Cladding and Structural Materials, use that approach to focus on improving the scientific basis for the response of ferritic–martensitic steels to irradiation. A combination of modern modeling techniques with controlled experimentation has specifically focused on improving the understanding of radiation-induced segregation, precipitate formation and growth under radiation, the stability of oxide nanoclusters, and the development of dislocation networks under radiation. Experimental studies use both model and commercial alloys, irradiated with both ion beams and neutrons. Lastly, transmission electron microscopy and atom probe are combined with both first-principles and rate theory approaches to advance the understanding of ferritic–martensitic steels.

36 MATERIALS SCIENCE↗

DOE OSTI2018

New Mechanistic Models of Long Term Evolution of Microstructure and Mechanical Properties of Nickel Based Alloys

The report describes the development of a discrete element method (DEM) based modeling approach to quantitatively predict deformation and failure of typical nickel based superalloys. A series of experimental data, including microstructure and mechanical property characterization at 600°C, was collected for a relatively simple, model solid solution Ni-20Cr alloy (Nimonic 75) to determine inputs for the model and provide data for model validation. Nimonic 75 was considered ideal for this study because it is a certified tensile and creep reference material. A series of new DEM modeling approaches were developed to capture the complexity of metal deformation, including cubic elastic anisotropy and plastic deformation both with and without strain hardening. Our model approaches were implemented into a commercially available DEM code, PFC3D, that is commonly used by engineers. It is envisioned that once further developed, this new DEM modeling approach can be adapted to a wide range of engineering applications.

36 MATERIALS SCIENCE↗

NASA NTRS1974

Experimental observation of linear and nonlinear ion acoustic phenomena in a cylindrical geometry

Ion acoustic phenomena are studied in a cylindrical geometry for two distinct cases. A large amplitude compressive pulse is seen to evolve into solitons. The evolution of these solitons and their dependence on initial conditions show a similarity to previous work on one dimensional solitons. Dimensionless scaling arguments are used to distinguish the two cases. In the presence of a steady state uniform cylindrical beam, approximated by a ring in V sub r, V sub phi, an ion-ion beam instability is observed. This instability exists for a limited range of beam velocities and shows a marked similarity to the strictly one dimensional ion-ion beam instability. Solution of the appropriate dispersion relation shows agreement with the observed phenomenon.

Romesser, T. E.↗

DOE OSTI2023

Microstructural evolution in shear-punch tests: A comparative study of pure Cu and Cu-Cr alloy

Understanding the mechanisms behind microstructural evolution during shear deformation has been a long-standing area of interest. However, establishing a connection between microstructure, mechanical properties, and extent of shear deformation is challenging and requires refined experimental approaches. Shear-punch testing (SPT) provides a controlled method to introduce shear into small volumes of material that later can be subjected to detailed microstructural characterization. In this study, we utilize an SPT device to induce shear deformation to pure copper and a binary copper-chromium alloy. Electron backscatter diffraction and transmission electron microscopy were used to study the mechanisms of plastic deformation after SPT. Our results indicate that shear deformation of pure Cu produces a dense network of intercepting microshear bands upon sustained deformation. Twin boundaries undergo degradation into high angle grain boundaries due to simultaneous deviation from the axis-angle pair condition of 60° misorientation on [111] direction. The presence of 50% volume Cr particles in the soft Cu matrix fundamentally altered the shear deformation mechanism. Preferential deformation of the Cu matrix led to accelerated shear-induced formation of low and high angle grain boundaries, and subsequent grain refinement. Comparatively, no grain refinement occurred in pure Cu at a strain ~10 times larger (ϵ = 4.73) than that of the copper-chromium case (ϵ = 0.42). Overall, our study sheds light on the microstructural evolution during shear deformation and highlights the significant influence of particle reinforcements on the shear deformation mechanisms of metals.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Integrated Research Infrastructure Architecture Blueprint Activity (Final Report 2023)

The complexity of scientific pursuits is increasing rapidly with aspects that require dynamic integration of experiment, observation, theory, modeling, simulation, visualization, machine learning (ML), artificial intelligence (AI), and analysis. Research projects across the Department of Energy (DOE) are increasingly data and compute intensive. Innovative research teams are accelerating the pace of discovery by using high-performance computational and data tools in their research workflows and leveraging multiple research infrastructures. Additionally, several recent high-level U.S. government reports underscore the necessity of a new advanced computing ecosystem for international competitiveness and national security. International competitors are moving forward with major research infrastructure integration efforts that seek to capture a competitive advantage in the global innovation race. Owing to its unparalleled constellation of world-class experimental and observational facilities and high-performance and extreme-scale computational, data, and networking infrastructure, DOE is positioned to be a global leader in this new era of integrated science. However, this new integration paradigm will demand continuing evolution to ensure the U.S. remains a global leader in research and innovation. The DOE Office of Science (SC) has seized on the strategic importance of integration and has adopted a vision for Integrated Research Infrastructure (IRI): To empower researchers to meld DOE’s world-class research tools, infrastructure, and user facilities seamlessly and securely in novel ways to radically accelerate discovery and innovation. To respond to the evolving computational requirements of research and the competitive international innovation landscape, experimental facilities could be connected with high performance computing resources for near real-time analysis, and resources should be provided for merging enormous and diverse data for AI/ML techniques and analysis.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2015

Nanocatalyst shape and composition during nucleation of single-walled carbon nanotubes

The dynamic evolution of nanocatalyst particle shape and carbon composition during the initial stages of single-walled carbon nanotube growth by chemical vapor deposition synthesis is investigated. Classical reactive and ab initio molecular dynamics simulations are used, along with environmental transmission electron microscope video imaging analyses. A clear migration of carbon is detected from the nanocatalyst/substrate interface, leading to a carbon gradient showing enrichment of the nanocatalyst layers in the immediate vicinity of the contact layer. However, as the metal nanocatalyst particle becomes saturated with carbon, a dynamic equilibrium is established, with carbon precipitating on the surface and nucleating a carbon cap that is the precursor of nanotube growth. A carbon composition profile decreasing towards the nanoparticle top is clearly revealed by the computational and experimental results that show a negligible amount of carbon in the nanoparticle region in contact with the nucleating cap. The carbon composition profile inside the nanoparticle is accompanied by a well-defined shape evolution of the nanocatalyst driven by the various opposing forces acting upon it both from the substrate and from the nascent carbon nanostructure. In conclusion, this new understanding suggests that tuning the nanoparticle/substrate interaction would provide unique ways of controlling the nanotube synthesis.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2021

Charge radii of exotic potassium isotopes challenge nuclear theory and the magic character of N = 32

Nuclear charge radii are sensitive probes of different aspects of the nucleon–nucleon interaction and the bulk properties of nuclear matter, providing a stringent test and challenge for nuclear theory. Experimental evidence suggested a new magic neutron number at N = 32 in the calcium region, whereas the unexpectedly large increases in the charge radii open new questions about the evolution of nuclear size in neutron-rich systems. By combining the collinear resonance ionization spectroscopy method with β-decay detection, we were able to extend charge radii measurements of potassium isotopes beyond N = 32. Here we provide a charge radius measurement of 52 K. It does not show a signature of magic behaviour at N = 32 in potassium. The results are interpreted with two state-of-the-art nuclear theories. The coupled cluster theory reproduces the odd–even variations in charge radii but not the notable increase beyond N = 28. This rise is well captured by Fayans nuclear density functional theory, which, however, overestimates the odd–even staggering effect in charge radii. These findings highlight our limited understanding of the nuclear size of neutron-rich systems, and expose problems that are present in some of the best current models of nuclear theory.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2022

Real-Time Modulation of Hydrogen Evolution Activity of Graphene Electrodes Using Mechanical Strain

This paper reports the effect of mechanically applied elastic strain on the hydrogen evolution reaction (HER) activity of graphene under acidic conditions. Here, applied tensile strain of 0.2% on a graphene electrode is shown to lead to a 1–3% increase of HER current. Tensile strain increases HER activity while compressive strain decreases it. Density functional theory (DFT) calculations using a periodic graphene slab model show increasing in the adsorption energy of H atom with growing tensile strain, leading to a corresponding enhancement of current density in HER, similar to that observed experimentally.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2021

Experimental methods for laboratory measurements of helium spectral line broadening in white dwarf photospheres

White Dwarf (WD) stars are the most common stellar remnant in the universe. WDs usually have a hydrogen or helium atmosphere, and helium WD (called DB) spectra can be used to solve outstanding problems in stellar and galactic evolution. DB origins, which are still a mystery, must be known to solve these problems. DB masses are crucial for discriminating between different proposed DB evolutionary hypotheses. Current DB mass determination methods deliver conflicting results. The spectroscopic mass determination method relies on line broadening models that have not been validated at DB atmosphere conditions. We performed helium benchmark experiments using the White Dwarf Photosphere Experiment (WDPE) platform at Sandia National Laboratories' Z-machine that aims to study He line broadening at DB conditions. Using hydrogen/helium mixture plasmas allows investigating the importance of He Stark and van der Waals broadening simultaneously. Accurate experimental data reduction methods are essential to test these line-broadening theories. In this paper, we present data calibration methods for these benchmark He line shape experiments. We give a detailed account of data processing, spectral power calibrations, and instrument broadening measurements. Uncertainties for each data calibration step are also derived. We demonstrate that our experiments meet all benchmark experiment accuracy requirements: WDPE wavelength uncertainties are <1 Å, spectral powers can be determined to within 15%, densities are accurate at the 20% level, and instrumental broadening can be measured with 20% accuracy. Fulfilling these stringent requirements enables WDPE experimental data to provide physically meaningful conclusions about line broadening at DB conditions.

79 ASTRONOMY AND ASTROPHYSICS↗

NASA NTRS2026

Hybrid Modeling Study on Grain Evolution in the Metal Welding Process and Its Potential Lunar Application

Metal is most commonly used structural material in a wide range of spacecraft, and welding is the principal method for joining metal components into functional systems. However, conducting welding experiments under extreme environments—such as microgravity or vacuum conditions in space—is prohibitively expensive and experimentally challenging. To overcome these limitations, multi-physics computational welding models provide a cost-effective and versatile alternative. In this work, the authors have developed a coupled thermal (fluid) microstructure simulation framework to model metal welding under varying gravity conditions. The framework integrates a mixed-mode heat transfer formulation (conduction, convection, and radiation) with molten pool fluid dynamics, enabling accurate prediction of temperature fields and weld-pool geometry. A grain growth model is further incorporated to capture the spatial and temporal evolution of microstructure, including grain size distribution and morphological transitions during solidification. This approach provides detailed insight into molten pool evolution and grain-level microstructure development throughout the welding process. By explicitly parameterizing environmental conditions, the model supports extrapolation to off-Earth manufacturing scenarios such as welding on the lunar surface. Tantalum—chosen in this study due to its high melting point, oxidation resistance, and mechanical stability at elevated temperatures—serves as the material system for model demonstration. Beyond Tantalum, the integrated multi-physics framework offers broad applicability for predictive welding simulations of various structural and refractory metals or alloys used in extreme terrestrial or extraterrestrial environments.

kinetic Monte Carlo (SPPARKS)↗

DOE OSTI2021

Chemical vapor infiltration of additively manufactured preforms: Pore-resolved simulations and experimental validation

The densification of additively manufactured porous preforms by chemical vapor infiltration (CVI) is studied using pore-resolved simulations and experiments. Experimentally, 3D printed silicon carbide (SiC) preforms are subject to CVI synthesis using methyltrichlorosilane (MTS) precursor to obtain high purity SiC/SiC composites. Optical images of the cross sections of the processed preforms are analyzed to obtain the spatial porosity distribution. The numerical method is based on a level set formulation to capture the spatial distribution and time evolution of the pore scale microstructural characteristics. The coupled transport and kinetic effects are represented using a dimensionless Thiele modulus. Simulations are initialized using representative synthetic preform geometries comprising of packed particles based on the size distribution of the powder used for 3D printing. The simulation results are validated against the experimental observations in terms of total density and the distribution of residual porosity. The densification characteristics, porosity classification, concentration profiles, and structure functions are analyzed as functions of processing temperature and Thiele modulus.

36 MATERIALS SCIENCE↗

DOE OSTI2015

Longitudinal Antigenic Sequences and Sites from Intra-Host Evolution (LASSIE) identifies immune-selected HIV variants

Within-host genetic sequencing from samples collected over time provides a dynamic view of how viruses evade host immunity. Immune-driven mutations might stimulate neutralization breadth by selecting antibodies adapted to cycles of immune escape that generate within-subject epitope diversity. Comprehensive identification of immune-escape mutations is experimentally and computationally challenging. With current technology, many more viral sequences can readily be obtained than can be tested for binding and neutralization, making down-selection necessary. Typically, this is done manually, by picking variants that represent different time-points and branches on a phylogenetic tree. Such strategies are likely to miss many relevant mutations and combinations of mutations, and to be redundant for other mutations. Longitudinal Antigenic Sequences and Sites from Intrahost Evolution (LASSIE) uses transmitted founder loss to identify virus “hot-spots” under putative immune selection and chooses sequences that represent recurrent mutations in selected sites. LASSIE favors earliest sequences in which mutations arise. Here, with well-characterized longitudinal Env sequences, we confirmed selected sites were concentrated in antibody contacts and selected sequences represented diverse antigenic phenotypes. Finally, practical applications include rapidly identifying immune targets under selective pressure within a subject, selecting minimal sets of reagents for immunological assays that characterize evolving antibody responses, and for immunogens in polyvalent “cocktail” vaccines.

59 BASIC BIOLOGICAL SCIENCES↗

NASA NTRS2017

Towards a Universal Biology: Is the Origin and Evolution of Life Predictable?

The origin and evolution of life seems an unpredictable oddity, based on the quirks of contingency. Celebrated by the late Stephen Jay Gould in several books, "evolution by contingency" has all the adventure of a thriller, but lacks the predictive power of the physical sciences. Not necessarily so, replied Simon Conway Morris, for convergence reassures us that certain evolutionary responses are replicable. The outcome of this debate is critical to Astrobiology. How can we understand where we came from on Earth without prophesy? Further, we cannot design a rational strategy for the search for life elsewhere - or to understand what the future will hold for life on Earth and beyond - without extrapolating from pre-biotic chemistry and evolution. There are several indirect approaches to understanding, and thus describing, what life must be. These include philosophical approaches to defining life (is there even a satisfactory definition of life?), using what we know of physics, chemistry and life to imagine alternate scenarios, using different approaches that life takes as pseudoreplicates (e.g., ribosomal vs non-ribosomal protein synthesis), and experimental approaches to understand the art of the possible. Given that: (1) Life is a process based on physical components rather than simply an object; (2). Life is likely based on organic carbon and needs a solvent for chemistry, most likely water, and (3) Looking for convergence in terrestrial evolution we can predict certain tendencies, if not quite "laws", that provide predictive power. Biological history must obey the laws of physics and chemistry, the principles of natural selection, the constraints of an evolutionary past, genetics, and developmental biology. This amalgam creates a surprising amount of predictive power in the broad outline. Critical is the apparent prevalence of organic chemistry, and uniformity in the universe of the laws of chemistry and physics. Instructive is the widespread occurrence of convergent or parallel evolution, which suggests that under certain conditions similar solutions are arrived at independently.

Universal biology; life everywhere↗

DOE OSTI2016

Evolving landscape of low-energy nuclear physics publications

Evolution of low-energy nuclear physics publications over the last 120 years has been analyzed using nuclear physics databases. An extensive study of Nuclear Science References, Experimental Nuclear Reaction Data (EXFOR), and Evaluated Nuclear Structure Data File (ENSDF) contents provides a unique picture of refereed and non-refereed nuclear physics references. Significant fractional contributions of non-refereed reports, private communications and conference proceedings in EXFOR and ENSDF databases in the 1970’s reflect extensive experimental campaigns and an insufficient number of research journals. This trend has been reversed in recent years because the number of measurements is much lower, while number of journals is higher. In addition, nuclear physics results are mainly published in a limited number of journals, such as Physical Review C and Nuclear Physics A. In the present work, historic publication trends and averages have been extracted and analyzed using nuclear data mining techniques. Lastly, the results of this study and implications are discussed and conclusions presented.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2016

Determining heterogeneous slip activity on multiple slip systems from single crystal orientation pole figures

A new experimental method to determine heterogeneity of shear strains associated with crystallographic slip in the bulk of ductile, crystalline materials is outlined. The method quantifies the time resolved evolution of misorientation within plastically deforming crystals using single crystal orientation pole figures (SCPFs) measured in-situ with X-ray diffraction. A multiplicative decomposition of the crystal kinematics is used to interpret the distributions of lattice plane orientation observed on the SCPFs in terms of heterogeneous slip activity (shear strains) on multiple slip systems. Here, to show the method’s utility, the evolution of heterogeneous slip is quantified in a silicon single crystal plastically deformed at high temperature at multiple load steps, with slip activity in sub-volumes of the crystal analyzed simultaneously.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Quantification of grain boundary effects on the geometrically necessary dislocation density evolution and strain hardening of polycrystalline Mg 4Al using in situ tensile testing in scanning electron microscope and HR-EBSD

In situ tensile testing in a scanning electron microscope (SEM) in conjunction with high-resolution electron backscatter diffraction (HR-EBSD) under load was used to characterize the evolution of geometrically necessary dislocation (GND) densities at individual grain boundaries as a function of applied strain in a polycrystalline Mg—4Al alloy. The increase in GND density was investigated at plastic strains of 0 %, 0.6 %, 2.2 %, 3.3 % from the area including 76 grains and correlated with (i) geometric compatibility between slip systems across grain boundaries, and (ii) plastic incompatibility. We develop expressions for the grain boundary GND density evolution as a function of plastic strain and plastic incompatibility, from which uniaxial tensile stress-strain response of polycrystalline Mg—4Al are computed and compared with experimental measurement. The findings in this study contribute to understanding the mechanisms governing the strain hardening response of single-phase polycrystalline alloys and more reliable prediction of mechanical behaviors in diverse microstructures.

Geometrically necessary dislocations↗

DOE OSTI2018

Real-time thermomechanical property monitoring during ion beam irradiation using in situ transient grating spectroscopy

A facility for continuously monitoring the thermal and elastic performance of materials under exposure to ion beam irradiation has been designed and commissioned. By coupling an all-optical, non-contact, non-destructive measurement technique known as transient grating spectroscopy (TGS) to a 6 MV tandem ion accelerator, bulk material properties may be measured at high fidelity as a function of irradiation exposure and temperature. Ion beam energies and optical parameters may be tuned to ensure that only the properties of the ion-implanted surface layer are interrogated. This facility provides complementary capabilities to the set of facilities worldwide which have the ability to study the evolution of microstructure in situ during radiation exposure, but lack the ability to measure bulk-like properties. Here, the measurement physics of TGS, design of the experimental facility, and initial results using both light and heavy ion exposures are described. Lastly, several short- and long-term upgrades are discussed which will further increase the capabilities of this diagnostic.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗