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DOE OSTI2021

Discovery of complex oxides via automated experiments and data science

Significance Automation is accelerating the discovery of useful materials, yet testing even a small fraction of the billions of possible materials for a desired property is beyond the reach of workflows involving resource-intensive property measurements. Due to relationships among composition, structure, and properties, identifying a complex material with one interesting property makes it the proverbial needle in a haystack that merits testing for additional properties. We accelerate materials synthesis and optical characterization by employing physics-aware data science to identify materials for further investigation. With this approach, one does not need high-throughput methods for measuring every material property of interest since a single ultra-high–throughput workflow can guide material selection for other properties, which is a new paradigm for accelerated materials discovery.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Magnetic design of the commutational magnet and quadrupoles for PERLE accelerator

PERLE (Powerful Energy Recovery LINAC for Experiment) is a high-power Energy Recovery LINAC (ERL) facility with 20 mA beam current and beam energy from 250 MeV to 500 MeV featuring three passes through two cryomodules. It is a hub for validation of the ERL technology development towards future energy and intensity frontier machines. Design challenges of PERLE and its beam parameters make it a test-bed to validate multi-turn high current ERL operation for the LHeC. It will be the first ERL for some pioneering experiment of the eN interaction with radioactive nuclei. In this work, design and optimization of the commutational magnet (B-com) used to spread/combine the three beams and one series of the quadrupole magnet is discussed. It gives the design parameters including: yoke geometry, pole profile, and material, and calculation of the excitation current needed to drive the magnet, the coil parameters and the number of turns. The B-com magnet is optimized for a 30° bending angle with magnetic field of 0.88 T along the magnet length and a harmonic content of 0.036%. The quadrupole magnet is designed for a gradient field of 34.15 T/m and experiences saturation above this value. Further studies to avoid saturation and achieve the maximum gradient of 44.1 T/m required by the beam dynamics is undergoing.

Abukeshek, R.↗

DOE OSTI2020

Nonlinear integrable optics beam dynamics experiment and diagnostics

All present circular particle accelerators are built around linear focusing optics. Un-avoidable nonlinear elements appear in accelerators, such as magnetic aberrations and space-charge effects, which are typically corrected using nonlinear magnets. However, these added nonlinearities degrade particle beam stability, and in most cases, the system becomes non-integrable. The Integrable Optics Test Accelerator (IOTA), at Fermi National Accelerator Laboratory (Fermilab), is a test bed to study beam dynamics in integrable lattices for both electron and proton beams, independently. This work presents experimental results of the nonlinear electron beam dynamics behavior in IOTA using an elliptical nonlinear magnet. The elliptical nonlinear magnet allows for a large betatron tune spread, allowing for a stable high-intensity beam. In a future experimental run, minimally invasive beam instrumentation is needed to study time-dependent collective instabilities, and halo formation in space-chargedominated proton beams. Traditional profile monitors are too destructive to the beam or just measure one dimension of the beam. A gas sheet can be injected perpendicular to theproton beam at an angle. By doing so, a two-dimensional, turn-by-turn, transverse profile measurement can be made, which will preserve the integrity of the beam. The developmentand progress of a gas sheet beam profile monitor will also be presented.

43 PARTICLE ACCELERATORS↗

DOE OSTI2023

Magnetic design of the commutational magnet and quadrupoles for PERLE accelerator

Abukeshek, R.↗

DOE OSTI2024

Electron energy gain due to a laser frequency modulation experienced by electron during betatron motion

Direct laser acceleration of electrons is an important energy deposition mechanism for laser-irradiated plasmas that is particularly effective at relativistic laser intensities in the presence of quasi-static laser-driven plasma electric and magnetic fields. These radial electric and azimuthal magnetic fields provide transverse electron confinement by inducing betatron oscillations of forward-moving electrons undergoing laser acceleration. Electrons are said to experience a betatron resonance when the frequency of betatron oscillations matches the average frequency of the laser field oscillations at the electron position. In this paper, we show that the modulation of the laser frequency as seen by an electron performing betatron oscillations can be another important mechanism for net energy gain that is qualitatively different from the betatron resonance. Specifically, we show that the frequency modulation experienced by the electron can lead to net energy gain in the regime where the laser field performs three oscillations per betatron oscillation. There is no net energy gain in this regime without the modulation because the energy gain is fully compensated by the energy loss. The modulation slows down the laser oscillation near transverse stopping points, increasing the time interval during which the electron gains energy and making it possible to achieve net energy gain.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2023

Modeling for the phased injector upgrade for 12 GeV CEBAF

The upcoming Jefferson Lab K-Long experiment at Hall D will require unique beam conditions with a much lower bunch repetition rate and atypically high bunch charge. To optimize the Continuous Electron Beam Accelerator Facility (CEBAF) injector for this experiment, we performed Multi-Objective Genetic Optimization (MGO) using General Particle Tracer (GPT) to determine the magnetic elements and RF settings necessary for the K-long bunch charge (0.64 pC) at 200 kV. We also investigated the transmission and beam characteristics of low to high charge per bunch electron beams through the injector for simultaneous operations of all four CEBAF Halls and characterized the transmission as a function of the photocathode laser spot size and pulse length. Our findings provide valuable insights into optimizing the CEBAF injector for the Jefferson Lab K-Long experiment, as well as for other experiments with similar beam conditions

Kazimi, R.↗

DOE OSTI2020

Heavy ion beam physics at Facility for Rare Isotope Beams

The Facility for Rare Isotope Beams (FRIB) will be the world's premier rare-isotope beam facility. Experiments with the majority (~80%) of the isotope predicted to exist will become available. The FRIB facility is based on a superconducting (SC) heavy ion linac with output energy above 200 MeV/u for any ions at beam power of 400 kW. FRIB includes a target facility for in-flight production of rare isotopes. A three-stage fragment separator will be used to prepare fast rare isotope beams with high-purity for nuclear physics experiments. The installation work of the accelerator and experimental systems is approaching completion and multi-stage beam commissioning activities started in summer 2017 with expected project completion in early 2022. In conclusion, the commencement of operation for users' experiments is planned immediately following the project completion.

43 PARTICLE ACCELERATORS↗

DOE OSTI2021

Evaluation of Structural Lattices for a Davis Gun Earth Penetrator Impact Experiment

The advanced materials team investigated the use of additively manufactured metallic lattice structures for mitigating impact response in a Davis gun earth penetrator impact experiment. High-fidelity finite element models were developed and validated with quasistatic experiments. These models were then used to simulate the response of such lattices when subjected to the acceleration loads expected in the Davis gun experiment. Results reveal how the impact mitigation performance of lattices can change drastically at a certain relative density. Based on these observations, an experiment deck was designed to probe the response of lattices with different relative densities during the Davis gun phase 2 shots. The expected performance of these lattices is predicted before testing based on simulation results. The results of the Davis gun phase 2 shots are expected to provide data which will be used to assess the predictive capability of the finite element simulations in such a complex impact environment.

36 MATERIALS SCIENCE↗

DOE OSTI2024

ROADRUNNER MiniFuel Experiment: Irradiation Target Design and Sample Characterization

High-density uranium nitride (UN) is a fuel candidate for several advanced nuclear reactor designs currently under development. Because there are limited UN performance data relative to fuel fabrication impurity and density variation, an irradiation campaign has been developed as part of a collaborative effort among the University of Texas at San Antonio (UTSA), Westinghouse Electric Company, Oak Ridge National Laboratory (ORNL), and Los Alamos National Laboratory (LANL) under the Nuclear Science User Facilities program. This project, entitled ROADRUNNER, or Research On ADvancing the peRformance of UraNium Nitrides in Extreme enviRonments, aimsto support UN fuel qualification for advanced reactors by investigating the impact of density and impurity variations on UN performance as a function of irradiation temperature and burnup. The MiniFuel experiment vehicle developed by ORNL, which leverages the High Flux Isotope Reactor, was selected to perform this accelerated separate-effects irradiation testing. The experiment test matrix consists of six MiniFuel targets containing miniature UN fuel disks, and targets three distinct burnup levels (37.5, 60, and 75 MWd/kg U) and three distinct temperatures (600, 900, and 1200°C). Neutronics and thermal analyses were performed to determine the experimental parameters needed to meet the desired irradiation conditions and to predict the experiment components temperatures. UN pellets were fabricated at LANL with tightly controlled parameters to produce specimens with three distinct densities and three levels of carbon content. The pellets were then thinned down by UTSA to the experiment-required thickness. The pre-characterization of the specimens includes density measurements, carbon and oxygen contents, microstructure analysis, and x-ray computed tomography. The selected specimens will be assembled into the MiniFuel experiment, and the first ROADRUNNER MiniFuel targets are intended for HFIR insertion during the Fall of 2024. After irradiation, the targets will be shipped to ORNL’s hot cell facility for disassembly. The post-irradiation examination on the fuel specimens includes fission gas release measurements, visual inspection, fuel swelling measurements, gamma spectroscopy, and microstructure analysis. The data collected post-irradiation will be used to develop fuel performance models.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2023

Evaluating Portable Parallelization Strategies for Heterogeneous Architectures in High Energy Physics

High-energy physics (HEP) experiments have developed millions of lines of code over decades that are optimized to run on traditional x86 CPU systems. However, we are seeing a rapidly increasing fraction of floating point computing power in leadership-class computing facilities and traditional data centers coming from new accelerator architectures, such as GPUs. HEP experiments are now faced with the untenable prospect of rewriting millions of lines of x86 CPU code, for the increasingly dominant architectures found in these computational accelerators. This task is made more challenging by the architecture-specific languages and APIs promoted by manufacturers such as NVIDIA, Intel and AMD. Producing multiple, architecture-specific implementations is not a viable scenario, given the available person power and code maintenance issues. The Portable Parallelization Strategies team of the HEP Center for Computational Excellence is investigating the use of Kokkos, SYCL, OpenMP, std::execution::parallel and alpaka as potential portability solutions that promise to execute on multiple architectures from the same source code, using representative use cases from major HEP experiments, including the DUNE experiment of the Long Baseline Neutrino Facility, and the ATLAS and CMS experiments of the Large Hadron Collider. This cross-cutting evaluation of portability solutions using real applications will help inform and guide the HEP community when choosing their software and hardware suites for the next generation of experimental frameworks. We present the outcomes of our studies, including performance metrics, porting challenges, API evaluations, and build system integration.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2022

Strongly Anharmonic Phonons and Their Role in Superionic Diffusion and Ultralow Thermal Conductivity of Cu 7 PSe 6

We report the quest for advanced superionic materials requires understanding their complex atomic dynamics, but detailed studies of the interplay between lattice vibrations and ionic diffusion remain scarce. Here inelastic and quasielastic neutron scattering measurements in the superionic argyrodite Cu 7 PSe 6 are reported, combined with molecular dynamics (MD) based on ab initio and machine-learned potentials, providing critical insights into the atomistic mechanisms underlying fast ion conduction. The results reveal how long-range Cu diffusion is limited by intercluster hopping, controlled by selective anharmonic phonons of the crystalline framework. Further, the Green–Kubo simulations reproduce the ultralow lattice thermal conductivity and identify contributions from mobile ions, phonons, and their cross-correlations. The mode resolved analysis shows that the thermal conductivity is dominated by low-energy acoustic phonon modes of the overall crystal framework. The analysis of mode-resolved spectral functions further show that vibrational modes with significant Cu contributions are strongly damped, corresponding to the breakdown of associated phonon quasiparticles. These results highlight the importance of strongly anharmonic effects in superionic systems, in which the traditional quasiharmonic phonon picture is insufficient, and pave the way toward combining machine-learning accelerated simulations with neutron scattering experiments to rationalize the complex atomic dynamics underlying ionic and thermal transport.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

New challenges in oxygen reduction catalysis: a consortium retrospective to inform future research

In this perspective, we highlight results of a research consortium devoted to advancing understanding of oxygen reduction reaction (ORR) catalysis as a means to inform fuel cell science. We demonstrate how targeted collaborations between different institutions from academic, national lab, and industry backgrounds and different scientific disciplines like theory, experiment, and characterization can yield unique insights into fuel cell catalysts. We comment on such insights into material designs for platinum-group-metal alloys, transition metal oxides, and non-traditional materials including metal–organic frameworks; systems that have served as the foundational building blocks for our consortium. We also motivate a renewed focus on catalyst durability in light of emerging technological requirements and paths forward in understanding in situ and operando electrochemical stability. Lastly, we describe new frontiers ORR research can take and how emerging artificial intelligence tools can assist researchers in capturing data, selecting new experiments, and guiding characterization to accelerate the design and discovery of fuel cell catalysts. A main goal of sharing this perspective is to discuss the rationale for our future research plans based on our consortium work. However, we also hope to illustrate both the potential impact of a collaborative strategy with the hopes of inspiring a higher degree of Industry-Academia-National Laboratory collaboration and encourage other centers and consortiums to distill and share their findings in a similar perspective-type article. Together we hope to enable the fuel cell research community to engage in a discussion of strategies for research and accelerated development of catalysts with improved activity and stability.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2021

Analytic solutions for Asay foil trajectories with implications for ejecta source models and mass measurements

We consider the trajectory of an Asay foil ejecta diagnostic for scenarios where ejecta are produced at a singly shocked planar surface and fly ballistically through a perfect vacuum to the sensor. We do so by building upon a previously established mathematical framework derived for the analytic study of stationary sensors. First, we derive the momentum conservation equation for the problem, in a form amenable to accelerating sensors, in terms of a generic ejecta source model. The result is an integrodifferential equation of motion for the foil trajectory. This equation yields an easily calculable closed-form implicit solution for the foil trajectory in instant-production scenarios. From there, we derive a boundary condition that particle velocity distributions must satisfy if their associated foil trajectories are to exhibit a smooth initial acceleration, as occurs in some experiments. This condition is identical to one derived previously from a consideration of piezoelectric voltage data obtained in similar experiments. We also compare techniques for inferring accumulated ejecta masses from foil trajectories, first by deriving the exact solution, and then by quantifying the error imposed by a frequently used approximate solution (both subject to the assumption of instantaneous ejecta production). Finally, we examine the common practice of presenting inferred cumulative ejecta masses as a function of implied ejecta velocity, establishing the conditions under which this methodology is most meaningful.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2024

Prediction challenge: First principles simulation of the ultrafast electron diffraction spectrum of cyclobutanone

Computer simulation has long been an essential partner of ultrafast experiments, allowing the assignment of microscopic mechanistic detail to low-dimensional spectroscopic data. However, the ability of theory to make a priori predictions of ultrafast experimental results is relatively untested. Herein, as a part of a community challenge, we attempt to predict the signal of an upcoming ultrafast photochemical experiment using state-of-the-art theory in the context of preexisting experimental data. Specifically, we employ ab initio Ehrenfest with collapse to a block mixed quantum–classical simulations to describe the real-time evolution of the electrons and nuclei of cyclobutanone following excitation to the 3s Rydberg state. The gas-phase ultrafast electron diffraction (GUED) signal is simulated for direct comparison to an upcoming experiment at the Stanford Linear Accelerator Laboratory. Following initial ring-opening, dissociation via two distinct channels is observed: the C3 dissociation channel, producing cyclopropane and CO, and the C2 channel, producing CH2CO and C2H4. Direct calculations of the GUED signal indicate how the ring-opened intermediate, the C2 products, and the C3 products can be discriminated in the GUED signal. We also report an a priori analysis of anticipated errors in our predictions: without knowledge of the experimental result, which features of the spectrum do we feel confident we have predicted correctly, and which might we have wrong?

Chemistry↗

DOE OSTI2026

Finite-element-based simulations of electrodes for CO 2 cascade reduction reactions

The multielectron reduction of CO 2 to liquid fuels could be a path to scalable energy storage, but reaching this goal requires major advances in catalysis and systems engineering. Cascade catalysis, which couples sequential reactions without isolating intermediates, has emerged as a promising route to enhance selectivity and efficiency in CO 2 reduction (CO 2 R). In this review, we examine how finite-element-based simulations of continuum model [finite element method (FEM)] approaches are being used to analyze and guide CO 2 R cascade systems. We first outline the fundamentals of cascade catalysis and recent advances in catalytic materials (metallic, molecular, and hybrid architectures). We then focus on FEM developments at the electrode and device scales, emphasizing how these models capture transport phenomena, local microenvironments, and geometry-dependent effects. To clarify design principles, we present case studies of cascade electrodes organized in systems without and with integrated semiconductors. We further emphasize the integration of FEM with multiscale frameworks (density functional theory, molecular dynamics, kinetic Monte Carlo) and its role in bridging atomic-level insights with device-level performance. Finally, we identify current limitations and future prospects, including improved boundary conditions, coupling with operando experiments, and machine learning-accelerated model development. Together, these insights provide design principles for next-generation CO 2 R cascade systems for efficient solar fuel production.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Simulations of stand-off runaway electron beam termination by tungsten particulates for tokamak disruption mitigation

Abstract Stand-off runaway electron termination by injected tungsten particulates offers a plausible option in the toolbox of disruption mitigation. Tungsten is an attractive material choice for this application due to large electron stopping power and high melting point. To assess the feasibility of this scheme, we simulate runaway collisions with tungsten particulates using the MCNP program for incident runaway energies ranging from 1 to 10 MeV. We assess runaway termination from energetics and collisional kinematics perspectives. Energetically, the simulations show that 99% of runaway beam energy is removed by tungsten particulates on a timescale of 4–9 µ s. Kinematically, the simulations show that 99% of runaways are terminated by absorption or backscattering on a timescale of 3–4 µ s. By either metric, the runaway beam is effectively terminated before the onset of particulate melting. Furthermore, the simulations show that secondary radiation emission by tungsten particulates does not significantly impact the runaway termination efficacy of this scheme. Secondary radiation is emitted at lower particle energies than the incident runaways and with a broad angular distribution such that the majority of secondary electrons emitted will not experience efficient runaway re-acceleration. Overall, the stand-off runaway termination scheme is a promising concept as a last line of defense against runaway damage in ITER, SPARC, and other future burning-plasma tokamaks.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2026

Developments in Performance and Portability of BlockGen

For more than a decade Monte Carlo event generators with the current matrix element algorithms have been used for generating hard scattering events on CPU platforms, with excellent flexibility and good efficiency. While the HL-LHC is approaching and precision requirements are becoming more demanding, many studies have been made to solve the bottleneck in the current Monte Carlo event generator tool chains. The novel BlockGen family of fast matrix element algorithms shown in this report, is one of the new developments that are more suitable for GPU acceleration. We report the development experience of porting BlockGen using Kokkos. Moreover, we discuss the performance of the Kokkos version in comparison with the dedicated GPU version in CUDA.

Bothmann, E. [Gottingen U.]↗

DOE OSTI2020

The forward TPC system of the NA61/SHINE experiment at CERN: a tandem TPC concept

This paper presents the Forward Time Projection Chamber (FTPC) system of the NA61/SHINE experiment at the CERN SPS accelerator. This TPC system applies a novel tandem-TPC design to reduce the background originating from particle tracks not synchronous with the event trigger. The FTPC system is composed of three chambers with alternating drift field directions. The chambers were installed directly along the beamline region of the NA61/SHINE detector in a medium- to high-intensity (10-100 kHz) hadron or ion beam. The tandem TPC system has proved to be capable of rejecting out-of-time background tracks not associated with a primary interaction. In addition, the system performs tracking and inclusive dE/dx particle identification for particles at and near the beam momentum. This shows that a tandem-TPC-based chamber design may be used also in other experimental applications with a demand for low material budget, tracking capability, and the need for dE/dx particle identification, all while in the presence of a relatively high particle flux.

47 OTHER INSTRUMENTATION↗