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DOE OSTI2020

Phase Transitions in (Mg,Fe) 2 SiO 4 Olivine under Shock Compression

The response of forsterite, Mg 2 SiO 4 , under dynamic compression is of fundamental importance for understanding its phase transformations and high-pressure behavior. Here, we have carried out an in situ X-ray diffraction study of laser-shocked polycrystalline and single-crystal forsterite from 19 to 122 GPa using the Matter in Extreme Conditions end-station of the Linac Coherent Light Source. Under laser-based shock loading, forsterite does not transform to the high-pressure equilibrium assemblage of MgSiO 3 bridgmanite and MgO periclase, as has been suggested previously. Instead, we observe forsterite and forsterite III, a metastable polymorph of Mg 2 SiO 4 , coexisting in a mixed-phase region from 33 to 75 GPa for both polycrystalline and single-crystal samples. Densities inferred from X-ray diffraction are consistent with earlier gas-gun shock data. At higher stress, the response is sample-dependent. Polycrystalline samples undergo amorphization above 79 GPa. For [010]- and [001]-oriented crystals, a mixture of crystalline and amorphous material is observed to 108 GPa, whereas the [100]-oriented forsterite adopts an unknown phase at 122 GPa. The first two sharp diffraction peaks of amorphous Mg 2 SiO 4 show a similar trend with compression as those observed for MgSiO 3 in both recent static- and laser-driven shock experiments. This study provides new insight into the transformation of forsterite under nanosecond-duration shock loading. This work emphasizes the importance of formation of metastable phases along the Hugoniot and adds to evidence that the 300-K single-crystal diamond anvil cell experiments have relevance for understanding structures formed under shock compression. In particular, the metastable phase forsterite III has now been shown to form under dynamic compression from 10s to 100s of nanoseconds as well as under 300-K static compression. Upon compression to higher pressures, Mg 2 SiO 4 transforms to an amorphous phase. These results have broad relevance for understanding the behavior of silicates under dynamic compression.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Development of Ionic Liquid-Additized, GF-5/6 Compatible Low-Viscosity Oils for Automotive Engine and Rear Axle Lubrication for 4% Improved Fuel Economy

This joint project among ORNL, GM, and DRO successfully developed ionic liquid-additized low viscosity lubricants, SAE 0W-12 and 70W-80, for both IC engine and rear axle lubrication, respectively, and demonstrated combined vehicle fuel economy improvement (FEI). Phosphonium-alkylphosphate ILs have been found to be the most effective among the candidates in protecting surface damage from both sliding wear and rolling contact fatigue, and optimal IL concentrations have been determined. The IL’s impact on three-way catalyst seems to be significantly less adverse than the conventional ZDDP. Oil formulations were optimized for both energy efficiency and wear protection. Tribological bench testing of the IL-additized low-viscosity oils showed at least 40% lower boundary friction, more than 60% lower elastohydrodynamic friction, and greater than 50% less wear compared with commercial baselines. IL-additized lubricants have demonstrated FEI by 9.9% in engine dynamometer tests under extreme conditions and 6.9% increased power output in gear rig tests. Prototype IL-additized engine oil and rear axle fluid exhibited combined FEI of 1.39% and 3.24% benchmarked against the state-of-the-art baselines in vehicle testing of fresh oils under the Federal Test Procedure (FTP) city cycle and Highway Fuel Economy Driving Schedule (HWFET), respectively. Used oil analysis suggested that the IL-additized low-viscosity oils produced less wear than the commercial baselines. The gained fundamental understanding and demonstrated FEI in this work pave the way for future development and implementation of the ionic liquid technology.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

Coastal Community Resiliency Enhancement Using Marine Hydrokinetic (MHK) Resources and Networked Microgrids

Enormous challenges are inherent in the operation of modern distribution grids. In particular, distribution feeders can be severely compromised under extreme conditions such as large-scale weather events (e.g., hurricanes, floods, and other types of natural disasters). To combat this problem, they turn to local energy support from distributed energy resources, such as solar and wind, marine hydrolinetic (MHK), and other types of energy. In this report, we investigate the actual characteristics of MHK resources to enhance coastal community resiliency. Two typical types of MHK resources (i.e., wave and tidal resources) illustrate the coastal resilience enhancement framework. By identifying their operational characteristics, such as target time-scales and potential power generation variations, we detail a holistic coastal community resiliency enhancement framework that integrates both optimization and control efforts. The optimization problem is formulated to significantly minimize the power outage time at the critical infrastructures in coastal communities by implementing multiple autonomous and dynamic microgrids around MHK resources. Therefore, during severe power outages caused by natural disasters (e.g., floods, hurricanes), the coastal community load profiles can be satisfied using local MHK resources in each microgrid with limited or no power support from upstream power grids.

16 TIDAL AND WAVE POWER↗

DOE OSTI2021

Nonlinear X-ray Optics

Novel X-ray free-electron lasers (XFELs) are capable of producing radiation with unprecedented properties. Specifically, their ultrashort coherent X-ray pulses can generate extreme peak intensities where ordinary rules of light-matter interaction may no longer apply, and nonlinear processes start to become important. XFELs have made it possible to observe some of the most important coherent non-sequential nonlinearities, including X-ray-optical sum frequency generation (SFG), X-ray second harmonic generation (XSHG), two-photon absorption (TPA) and nonlinear two-photon Compton scattering (2PCS). In particular, the 2PCS experiment has led to unexpected results, namely the observation of a substantial anomalous red shift in the energy of photons generated by nonlinear two-photon X-ray Compton scattering in beryllium. The energy shift is in addition to the predicted nonlinear Compton shift and was neither expected from extrapolations from linear X-ray interactions nor from nonlinear effects at optical wavelengths. Our results suggest a novel nonlinear scattering mechanism that can only be observed at high fields at X-ray wavelengths, where the photon energy is a significant fraction of the electron rest mass (and thus a significant momentum transfer to the electron occurs during the scattering) and where the interaction is not dominated by the quiver motion of the electron in the field (ponderomotive potential) as is usually the case at longer (optical) wavelengths. The goal of this research project was the investigation of fundamental nonlinear X-ray-matter interactions. As these processes are typically weak, part of this research is the exploration of more efficient nonlinear X-ray processes by studying novel mechanisms including solid-state effects, the assistance of optical radiation and novel phase-matching techniques. These experiments require extremely large X-ray field strengths, such as produced by XFELs. Nonlinear X-ray effects can lead to important applications in many research fields. For example, it could lead to instantaneous plasma diagnostics for materials in extreme conditions, as a method for combining atomic-scale structural sensitivity with chemical specificity, or as a probe of electron dynamics in solids on the attosecond (1 as = 10 -18 s) time- and Ångstrom (10 -10 m) length scales. In addition, a detailed understanding of nonlinear X-ray matter interactions is crucial for understanding and extending the limits of structural determination at high intensity such as in serial femto-crystallography. The results could have a profound impact on advanced XFEL light sources such as the LCLS-II.

47 OTHER INSTRUMENTATION↗

DOE OSTI2021

How AI Predicts the Untrained and Unseen

Focus Area: Model predictability improvements (Primary); Data optimization (secondary); Data complexity insights (secondary). The Scientific Challenge: If we believe that a future under extreme conditions will look very differently from today, we can likely agree that ML/AI models trained on past and present datasets will not be adequate to make reliable predictions into the future. This is true for water cycling, as well as biogeochemistry and other Earth system components and behaviors. Additionally, ML/AI models are inherently non-physical. Despite the flourishing success of ML/AI in many applications, such as computer vision, natural language process, and gaming, even the most sophisticated AI models don’t understand the very basic physical laws. Therefore, a natural question is: Can we trust ML/AI based predictions of Earth system behaviors that are fundamentally driven by physical laws? So, are physics models with meticulous process representation a better choice? Not exactly. Physical models, when firmly rooted in first principles, work great at predicting behaviors of systems with a well-defined set of boundary conditions and variables. However, as a complex system, the number of parameters and the degree of complexity and dynamics in processes, coupling, and scale dependent emergent behaviors make the Earth system behaviors very challenging to predict with physical models composed of deterministic laws. In addition, due to the lack of fundamental understandings, physical models often implement empirical correlations derived from observations with biases from locality of data generation. Because correlation is not necessarily causation or comply with first principles, scaling of model predictions beyond locality is often invalid. Beyond the limitation of models, physics or AI, our knowledge of the Earth system is limited by the lack of observational technologies and resources. Insufficient data density, dimensionality and diversity only offer a sliced (or projected) view of the Earth system, e.g. Plato’s Cave analogy, limiting our capability to better understand and represent fundamental processes in models.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2021

Validation of Computational Fluid Dynamics Simulations for Biological Performance Assessment in Hydropower units (Final Report)

The biological performance assessment (BioPA) toolset developed by Pacific Northwest National Laboratory (PNNL) estimates the relative biological performance of fish passage at a hydroelectric power turbine unit. The tool is based on the use of computational fluid dynamics (CFD) and fish biological response relationships. The recent release, BioPA-v3, is based on directly computed trajectory and collision of material Lagrangian particles using CFD simulation codes rather than the prior version that relies on Tecplot to compute streamtrace trajectories. Before modifying the toolset, a series of validation tests were performed at the various steps of modification in the toolset. Validation is a critical step of any numerical investigation that reflects the accuracy and reliability of the predicted results. It raises the confidence level of the user to use the modified version of the BioPA toolset. Several test cases were simulated and compared, where available, to observed data. The trajectory and collision of the small spherical and cylindrical particles in a water flume were compared to in-house experiments. The CFD predicted collision rate and flow field compared well with experimental observation for vane array and large cylinder as target bodies. Next, the CFD-predicted flow field and hydraulic performance of a laboratory-scale model of a Francis turbine was also successfully validated. Note that the trajectory of the particles is significantly affected by the flow field in such extreme conditions. In addition to the particle trajectories and flow field, the collision detection method employed in the CFD simulations was also successfully validated. The CFD predicted impact velocity, collision time, velocity, and trajectory of a sphere excellently matched with analytical value for a bouncing ball in the elastic collision. A similar approach was also tested and successfully validated for a collision of sphere with a 45° inclined plane. After successfully validating different cases, the BioPA toolset was modified to use direct output of the CFD prediction and the new version can be used in evaluating biological performance at hydroelectric turbines.

13 HYDRO ENERGY↗

DOE OSTI2021

Accelerating Finite-Temperature Kohn-Sham Density Functional Theory with Deep Neural Networks

We present a numerical modeling workflow based on machine learning (ML) which reproduces the total energies produced by Kohn-Sham density functional theory (DFT) at finite electronic temperature to within chemical accuracy at negligible computational cost. Based on deep neural networks, our workflow yields the local density of states (LDOS) for a given atomic configuration. From the LDOS, spatially-resolved, energy-resolved, and integrated quantities can be calculated, including the DFT total free energy, which serves as the Born-Oppenheimer potential energy surface for the atoms. We demonstrate the efficacy of this approach for both solid and liquid metals and compare results between independent and unified machine-learning models for solid and liquid aluminum. Our machine-learning density functional theory framework opens up the path towards multiscale materials modeling for matter under ambient and extreme conditions at a computational scale and cost that is unattainable with current algorithms.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2022

Auto Indexer for Percussive Hammers Final Report

Geothermal energy has been underutilized in the U.S., primarily due to the high cost of drilling in the harsh environments encountered during the development of geothermal resources. Drilling depths can approach 5,000 m with temperatures reaching 170 C. In situ geothermal fluids are up to ten times more saline than seawater and highly corrosive, and hard rock formations often exceed 240 MPa compressive strength. This combination of extreme conditions pushes the limits of most conventional drilling equipment. Furthermore, enhanced geothermal systems are expected to reach depths of 10,000 m and temperatures more than 300 °C. To address these drilling challenges, Sandia developed a proof-of-concept tool called the auto indexer under an annual operating plan task funded by the Geothermal Technologies Program (GTP) of the U.S. Department of Energy Geothermal Technologies Office. The auto indexer is a relatively simple, elastomer-free motor that was shown previously to be compatible with pneumatic hammers in bench-top testing. Pneumatic hammers can improve penetration rates and potentially reduce drilling costs when deployed in appropriate conditions. The current effort, also funded by DOE GTP, increased the technology readiness level of the auto indexer, producing a scaled prototype for drilling larger diameter boreholes using pneumatic hammers. The results presented herein include design details, modeling and simulation results, and testing results, as well as background on percussive hammers and downhole rotation.

15 GEOTHERMAL ENERGY↗

DOE OSTI2020

High-Sensitivity Nuclear-Structure Studies of Rare Isotopes and Few-Electron Systems

This final technical report presents the work that was completed during the award period for DE-SC0017649 related to the structure of nuclei for both astrophysics and tests of the Standard Model, namely: Using trapped bare (and few-electron) radioactive ions to probe the nature of elec- troweak decay modes under extreme conditions for structure and astrophysics, Providing experimental nuclear structure guidance to nuclear theory in systems relevant for testing the Standard Model, and Working with the HPGe sub-group of the FRIB decay station collaboration, which includes the technical development of a next-generation γ-ray spectrometer.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2022

Lab’s Z-machine efforts advance stockpile stewardship in multi-org collaboration

For the past 15 years, Los Alamos (LANL) employees have played a major role in plutonium experiments using the Z-machine — a device at Sandia National Laboratories (SNL) that uses high magnetic fields, electrical currents, and X-rays to help scientists understand how materials behave under extreme temperatures and pressures. High-energy density physics, or the study of matter under extreme conditions, is a key component of certifying the nation’s nuclear weapons stockpile.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2022

Energetic Materials

Energetic materials comprise explosives, pyrotechnics, and propellants. The science of energetic materials is dedicated to developing a means to predict performance and safety characteristics with high fidelity. This is a particular challenge and is predicated on materials science and engineering, physics, chemistry, and dynamic response in extreme conditions. Fundamental elements of these complicated composite materials remain grand challenges—from the design of high-energy metastable molecules, to the engineering of composite formulations, to the processing parameters that link to safety and performance characteristics in as-yet undetermined ways. Key elements include crystalline mechanics, grain dynamics, multiphase interfaces, thermal and mechanical damage, and failure—all linked to multistep and high-rate chemistry and shock physics. A future revolution in our understanding and predictive capability for energetic materials behavior and responses is dependent upon sustained focus and advances in materials research and development.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Materials Dynamics

The Materials Dynamics area of leadership focuses on understanding process-structure-properties-performance (PSPP) relationships for the extreme conditions of dynamic loading. This research encompasses controlled synthesis of materials to meet dynamic performance requirements and entails computational coupling across length and time scales for three-dimensional microstructure modeling. For this leadership area, we define dynamic loading as strain rates ≥ 10 3 /s and often, high pressures. A key grand challenge of this area is to predict and measure the evolution of microstructural phases, defect structures, and electronic structure under dynamic conditions while also measuring local temperature to understand transition states. Solving this challenge will require agile, multi-dimensional data analysis and interpretation capability.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Oxidative degradation in polyethylene: the microscopic properties responsible for macroscopic weathering

Radiation-initiated crosslinking of polyethylene has proven to be an effective method of reducing creep and wear. This has allowed polyethylene to find widespread use in engineering and medical sectors where extreme conditions would otherwise cause it to degrade. However, despite their resilience, irradiated polyethylene products are still vulnerable to oxidative degradation in some long-term applications. A good deal of literature exists to discuss the effects that irradiation and oxidative degradation have on polyethylene’s mechanical properties, but not much literature exists to describe the microscopic properties that make irradiated polyethylene susceptible to this process. This review presents a micro-scale look at polyethylene’s morphology and chemistry, with the intention of describing which characteristics make the material more or less favorable for oxidation. By describing the factors that make irradiated polyethylene vulnerable to oxidation in the first place, the hope is to provide insight on how to mitigate oxidation in future applications.

36 MATERIALS SCIENCE↗

DOE OSTI2021

A decadal view of the LANL HED/ICF Program [Slides]

The vast majority of nuclear weapon yield is generated in a regime of extreme temperature, pressure, and density. Without explosive nuclear testing, HED experiments on ICF facilities are the only way to approach and probe these extreme conditions that affect nuclear weapon performance.

45 MILITARY TECHNOLOGY, WEAPONRY, AND NATIONAL DEF↗

DOE OSTI2022

The Influence of Environment on Post-Detonation Chemistry and Debris Formation (Abbreviated Final Report: 20-SI-006)

Predicting, responding to, or interpreting the chemical record preserved in debris derived from nuclear events can be challenging due to chemical fractionation. Chemical fractionation is where different species of the evolving radionuclide inventory segregate and/or are lost from the system over the timescales of debris formation. Both historic data and recent research suggest that the interaction and character of the local environment may exert controls on chemical fractionation by influencing the cooling and evolution of the associated fireball as well as the composition of the vapor term and resultant speciation. Prior to this work, an integrated platform permitting dynamic and concurrent consideration of physical and chemical evolution of early time post-detonation event environments did not exist. Our work merged historic data and experimental approaches to support development of a computational framework able to simulate fundamental processes (e.g., entrainment of local environment, oxidation chemistry, and cooling time scales) that may perturb the radionuclide inventory captured in post-detonation debris. Work with historic debris confirmed that entrained environmental material affect debris composition, structure, and radionuclide incorporation. Complementary work utilizing a readily controllable and tunable benchtop setup (a plasma flow reactor) simulated the late cooling of a nuclear fireball (e.g., T < 6000 K) and bounded the sensitivity of actinide speciation and particle size distribution to variations in oxygen concentration and cooling rates. Concurrent laser ablation and laser heating experiments were used to investigate the chemistry and physics of processes occurring in vaporized and/or rapidly heated actinides and other elements in the presence of oxygen. A more computationally efficient microphysical model was developed for predicting and evolving size distributions of particles forming from mixed vapor terms and simulating particle formation processes under a variety of extreme conditions. Continued study of historic nuclear event film confirmed that shockwave data and physics codes agree to within the uncertainty of the data. Good agreement was achieved for thermal emission from an airburst, however the paucity of low-temperature molecular opacity data for mixtures of air, bomb debris, entrained dirt, and water vapor complicate agreement for more elaborate scenarios. A multiphysics code (ALE3D) was modified to bring the necessary physics and chemistry, including these new data and insights, onto a single platform. Code development included improved initialization of large physical systems, modernization of chemistry capabilities, and modifications to enable inclusion of particle transport.

07 ISOTOPE AND RADIATION SOURCES↗

DOE OSTI2022

Quasi-static to Dynamic Response and Microstructure Development of Tantalum-Tungsten Alloys

Lawrence Livermore National Laboratory (LLNL) has a need to understand the quasi-static to dynamic mechanical response and microstructure evolution of tantalum-tungsten (Ta-W) alloys made by conventional wrought processing and additive manufacturing (AM). This two-year work scope will be performed at the Colorado School of Mines (Mines) and will include quasi-static (e.g., 10 -3 s -1 ) mechanical testing in tension and compression, along with high strain rate (Kolsky) pressure bar testing in tension and compression (e.g., 10 3 s -1 ), without and with temperature variations. Gas gun experiments at higher strain rates (e.g., over 10 3 s -1 ) will also be pursued. Complementary microstructure characterization will be performed on undeformed and deformed samples to fundamentally understand the role of processing on the microstructure characteristics and resulting deformation mechanisms that dictate the mechanical response of these alloys with variations in strain rate, temperature, and strain state. Alloys of interest will be Ta-based, containing up to 10 wt.% W. LLNL will supply initial wrought-processed material for sample machining. LLNL will also supply samples built by AM during the project for testing. Arc melting and casting may also be performed at Mines to produce small quantities of different alloys for machining and exploratory testing on an as-needed basis. This project will support multiple postdocs and graduate students at Mines, training them with the knowledge, skills, and abilities needed to study materials under extreme conditions of interest to the National Nuclear Security Agency.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Ta compressibility to 20+ Mbar

Developing techniques for experimentally constraining equation of state (EOS) models for important programmatic materials under extreme conditions is vital for advancing our modeling and predictive capabilities. Tantalum is a frequently used standard material for both calibration and testing, and this report describes our work to both measure Ta compressibility to very high pressures and densities using the Ramp Compression Equation of State platform on the National Ignition Facility (NIF). Using a series of seven shots, increasing in peak pressure with each shot, we have made absolute measurements of the compressibility of Ta along the ramp compression path up to 2.3 TPa. Previous experimental measurements constrained the cold compressibility up to ~400 GPa, and there is a spread in the EOS models above that pressure. To improve communication and collaboration between the experimental team and the EOS development group, these new data, along with other experimental and theoretical constraints, were used to develop a Ta equation of state table, M73000. This report first describes the experimental measurements made at the NIF, and then discusses the construction of the EOS model. The ramp compression data can be found in tabular form in Appendix A. Appendix B contains some additional experimental details. In Appendix C we include some additional details on the EOS modeling. At the end of this document, we have attached a detailed report on the NIF ramp compression platform itself and in the main text referenced specific sections for additional details.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Tungsten Electrodeposition

Tungsten is a refractory metal with a very high melting point (3422 °C), hardness (7.5 on Mohs hardness scale), and chemical resistance, making it useful in applications with extreme conditions. Electrodeposition is an attractive technique for coating metals because of its scalability and applicability to objects of intricate shape, though tungsten electrodeposition remains difficult. Some multi-step methods first coat either a sacrificial metal such as zinc or a layer of tungsten oxide which is then converted to metallic tungsten with WCl6 immersion (i.e. a redox replacement reaction) or heating in a reducing atmosphere, respectively. Single step deposition would save time and money, making it more viable on an industrial scale. Most reports detailing direct tungsten electrodeposition use molten salts which are energy intensive, hazardous, and difficult to maintain. Few reports have demonstrated single-step, low temperature electrodeposition deposition of tungsten in atmosphere. An article from 1931 reports successful metal tungsten electrodeposition from a highly basic sodium tungstate solution, though the authors reported very low current efficiency (<1%) and required heating to 80+ °C to obtain metallic films. This report outlines our attempts to electroplate tungsten from various solutions on different electrode materials, none of which succeeded. Our intent is to guide future researchers at Los Alamos National Laboratory that would attempt tungsten electrodeposition.

36 MATERIALS SCIENCE↗