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113 records · Page 7

Imaging interfacial topography with coherent x-ray reflectivity

The use of coherent x-ray reflectivity to image interfaces is illustrated using model calculations for three cases: a thin film, a semi-infinite substrate, and a coherently strained epitaxial thin film. The intensities and phases of the coherent scattering signals are calculated based on a fully atomistic model (where the phases are assumed to have been recovered by a phasing algorithm). Here, we describe the characteristics of the effective density that are obtained by direct inverse Fourier transformation of the complex structure factors, using a window function to define the data range. These effective densities include significant artifacts like oscillations and negative values derived from the finite vertical momentum transfer of the window function. Two approaches are described to extract the surface topography from the effective densities for three-dimensional visualization: (i) multiplying the effective density by a phase factor and (ii) analyzing the data as a hybrid structure factor F(x, Q z ). The explicit surface sensitivity and specificity of measurements is illustrated when the film or substrate Bragg peaks are excluded. These considerations show that images of interfacial topography can be obtained using currently available experimental capabilities with parameters corresponding to epitaxial thin films.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Nuclear Energy in Long-Term System Models: A Multi-Model Perspective

Long-term energy system models–including electric sector capacity expansion models–are widely used tools for informing planning, technology assessment, and policy analysis. Recent decarbonization goals and rapid technological change have increased the need to appropriately represent economic characteristics and technical details of energy system resources, including variable renewable energy, energy storage technologies, carbon-capture-equipped capacity, and nuclear energy. Nuclear power represents about 20% of electricity generation and 50% of carbon-free electricity in the United States as of 2021. However, there are many perspectives on the role of existing and new nuclear in the future U.S. energy system, which is reflected in the broad range of potential contributions reported in the literature. This project aims to understand how issues central to nuclear energy are represented in long-term energy models. Building on earlier collaborations that focused on variable renewable energy and energy storage, this project convenes four modeling teams that use national-scale long-term energy system models from the Electric Power Research Institute, the National Renewable Energy Laboratory, the U.S. Energy Information Administration, and the U.S. Environmental Protection Agency to share methods and data, update models, run coordinated scenarios, and identify research needs. Improving tools can provide more insightful analyses and ensure that methods are more transparent.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

High-resolution x-ray spectrometer for x-ray absorption fine structure spectroscopy

Two extended x-ray absorption fine structure flat crystal x-ray spectrometers (EFX’s) were designed and built for high-resolution x-ray spectroscopy over a large energy range with flexible, on-shot energy dispersion calibration capabilities. The EFX uses a flat silicon [111] crystal in the reflection geometry as the energy dispersive optic covering the energy range of 6.3–11.4 keV and achieving a spectral resolution of 4.5 eV with a source size of 50 μm at 7.2 keV. A shot-to-shot configurable calibration filter pack and Bayesian inference routine were used to constrain the energy dispersion relation to within ±3 eV. The EFX was primarily designed for x-ray absorption fine structure (XAFS) spectroscopy and provides significant improvement to the Laboratory for Laser Energetics’ OMEGA-60 XAFS experimental platform. The EFX is capable of performing extended XAFS measurements of multiple absorption edges simultaneously on metal alloys and x-ray absorption near-edge spectroscopy to measure the electron structure of compressed 3d transition metals.

47 OTHER INSTRUMENTATION↗

Roadmap for IES Modeling and Simulation Activities: Update 2023

Since inception of the DOE-NE Integrated Energy Systems (IES) program, several program and modeling visions and roadmaps have been published. In 2020, a last comprehensive roadmap for the DOE-NE Integrated Energy Systems program was published. In 2017, a separate modeling and simulation capability development plan was published that was extensively updated in 2022. The current report incrementally updates the 2022 modeling and simulation capability roadmap. This is not a new report, but individual sections have been updated to reflect recent accomplishments and new directions of the program. The role of modeling and simulation within IES is to support the demonstration of new coupled integrated technologies along every step of the technology maturation from the strategic analysis of preferred system architecture to preliminary design, to laboratory testing, up to full commercial testing and integration. To achieve this role, modeling and simulation must be able to assess the technical performance and the economic viability of potential IES. Also, modeling and simulation must provide support for experimental evaluations (i.e., support component design and real-time operations of experimental demonstration systems). Finally, modeling and simulation can help scale-up experimental systems to the final commercial systems. This report details the current state of the modeling and simulation efforts within IES for the above-mentioned areas, provides a gap analysis, and proposes next steps for a time horizon over the next years.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Probing Fundamental Mechanisms of Plastic Deformation with High Energy X-rays (Final Progress Report)

Overall, substantial progress was made on developing BCDI techniques in the direction of imaging defects in multi-crystal samples. Section 2.1 describes a new method to reconstruct the 3D atomic displacement field within a grain from multiple coherently resolved diffraction peaks. The key development is the ability to recover a best fit to the grain shape at the same time as the internal displacement (strain) variation with no prior knowledge of the microstructure. This is complemented by the development of a method, Sec. 2.2, to separate out sets of Laue reflections that belong to a single grain (and thus be able to index its orientation) in the commonly encountered situation in which the beam illuminates several grains in a given location. This is essential for enabling collection of coherent diffraction data (at APS 34-ID-C) from neighboring grains. All experiments depend on the quality of samples used. Although good progress has been made with thin film samples, we are working with a broader range of geometries. A new sample design uses a high-Z metal (e.g., Pt) deposited in a sub-micron trench in a low-Z metal (e.g., Al) so that the grain size is prevented from exceeding the current limit for BCDI. We also report in section 3.1 on successfully applying NF-HEDM to a fine-grain Mg sample that would normally be considered out of scope for the method. This represents progress towards being able to map out polycrystalline samples in 3D before performing BCDI on individual grains. We further report in section 3.2 on preliminary NF-HEDM characterization of a sample of UO2 that has sub-micron grains; the data imply the capability of mapping fine-grain polycrystals at 1-ID-E, again for the purposes of BCDI in the bulk. Lastly, our plan is to load grains in polycrystalline samples by inducing thermal stress. We also report the experimental measurements of the Ti- 6Al-4V alloy obtained at the European Synchrotron Radiation Facility (ESRF), which had been indexed and mapped via HEDM at APS in section 9. As discussed below, however, technique development pre-occupied the team throughout the project which meant that we did not make any significant progress towards answering the original hypotheses as stated in the proposal. In summary, we assert that we have made good progress in methods and samples and future work taking advantage of this progress is likely to obtain and analyze BCDI data from multiple adjacent grains in 3D polycrystals. Obtaining such data depends on re-gaining access to the Advanced Photon Source, which is anticipated in late summer or the Fall. In all cases, work has involved close collaboration with faculty, staff, postdocs and students from Brigham Young University (BYU), the Los Alamos National Laboratory and APS beamlines 1-ID and 34-ID.

36 MATERIALS SCIENCE↗