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DOE OSTI2021

Measurement of Piplus - Argon Absorption and Charge Exchange Interactions Using Protodune-sp

ProtoDUNE-SP is a prototype detector for the upcoming Deep Underground Neutrino Experiment (DUNE). It is a Liquid Argon Time Projection Chamber (LArTPC) with a similar configuration to DUNE's detector, and is designed to provide a test-bed for the future experiment. In addition to serving as a prototype, its 0.3 - 7 GeV/ c charged particle beam line provided the ability to perform physics measurements of pions, protons, kaons, muons, and electrons. Importantly, the LArTPC allowed for the measurement of hadronic interactions on argon nuclei.Pions are often present in the final state of neutrino interactions in the energy range of DUNE's neutrino beam. These particles can undergo various types of interactions with argon nuclei in the detector, and this can interfere with the characterization of neutrino interactions in DUNE's far detector. The rate of these so-called secondary interactionswill be accounted for using Monte Carlo simulation of neutrino interactions. Measurements of secondary interaction rates provide necessary data which can be used to estimate and propagate uncertainties or provide tunes of the secondary interaction model used within DUNE's experimental simulation.This analysis provides a simultaneous measurement of the piplus - Ar absorption and charge exchange cross sections using 1 GeV/ c piplus data taken by ProtoDUNE-SP during its initial run period in Fall 2018. This is one of the first hadronic interaction measurements provided by ProtoDUNE-SP. It is also the first piplus - Ar absorption measurement in 20 years and the first ever piplus - Ar charge exchange measurement.Read

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2023

νBDX: a Coherent Elastic Neutrino Nucleus Scattering (CEνNS) experiment at Jefferson Lab

Particle physics is an ever-changing field seeking to explain phenomena that lie at the limits of our current knowledge. Among discovered and hypothesized interactions, Coherent Elastic Neutrino-Nucleus Scattering (CE?NS) stands out as a fascinating and elusive phenomenon, offering a unique window into the nature of neutrinos and their interactions with matter. CE?NS, a process predicted by the Standard Model, represents one of the subtle ways in which neutrinos can interact with atomic nuclei. Unlike other neutrinonucleus interactions, CE?NS occurs coherently, meaning that the entire nucleus collectively responds to the neutrino-mediated weak force, resulting in small energy transfers to the nucleus as a whole. The extremely rare nature of CE?NS events presents a formidable challenge to experimenters seeking to detect and study these interactions. Recent advances in detector technologies and the implementation of large-scale experiments, such as coherent neutrino scattering experiments at research facilities around the world, have opened up new avenues for exploring this elusive phenomenon. These experiments aim not only to observe CE?NS directly but also to extract valuable information on neutrino properties, nuclear structure, and potential deviations from the Standard Model. This thesis aims to study the feasibility of an experiment to study CE?NS at The Thomas Jefferson National Accelerator Facility, Newport News, VA, USA. This would be an experiment that exploits the production of neutrinos by an electron beam dumped on a thick target (the beam dump). The large quantity of neutrinos produced and their energy profile are well suited to the purpose of studying the CE?NS. In my thesis, I will start from previous studies on CE?NS and from theoretical considerations regarding the process, then quantify the expected events for a hypothetical experiment and possible backgrounds through simulations aimed at optimizing the geometry of the future detector. I will also show some tests on selected detector components that will be part of a first prototype.

Grazzi, Stefano↗

DOE OSTI2026

Design and Characterization of the 162.5 MHz RF Component Layout for Fermilab's PIP-II Reference Line

The Proton Improvement Plan II (PIP-II) Reference Line at Fermi National Accelerator Laboratory distributes phase-stable radio-frequency (RF) signals throughout the accelerator. PIP-II requires stable timing and phase reference signals so its accelerating cavities transfer energy to the particle beam at the correct point in each RF cycle. The full system includes 162.5, 325, and 650 MHz sections corresponding to the frequency sections of the PIP-II Linac, with this project focusing on the 162.5 MHz section. The Reference Line must provide a phase stable source signal while responding to phase changes caused by environmental conditions or system drift. Its RF components will be mounted on aluminum heat plates inside a temperature controlled enclosure to further limit temperature-driven phase changes. To prepare the system for manufacture, the project reviewed component functions and dimensions, developed a computer-aided design (CAD) model, and arranged the hardware to support short cable paths, grounding, fastener access, and maintenance. Several full scale, three dimensional printed prototypes allowed the available components to be mounted and inspected. These fit checks revealed mechanical conflicts and guided revisions to component placement, countersink geometry, labeling, and plate thickness. Electrical characterization was also performed on selected RF hardware to compare its measured behavior with the performance metrics that were set for our design. Overall, the project produced a manufacturable 162.5 MHz layout, physical fit-check prototypes, and documented electrical measurements that support review before metal fabrication. The 325 and 650 MHz layouts remain future work because they require additional minor mechanical changes.

Subedi, Harsheet [Unlisted, US, CA] (ORCID:0009000↗

DOE OSTI2024

NREL Marine Energy Desalination Research and Development Portfolio: Preprint

The National Renewable Energy Laboratory (NREL), in collaboration with the U.S. Department of Energy's (DOE's) Water Power Technologies Office (WPTO), has developed a unique R&D approach to advance marine energy desalination. Desalination is a foundational investment within WPTO's Powering the Blue Economy portfolio, and was the first investment within this portfolio. NREL's marine energy desalination spans techno-economic feasibility studies, numerical modeling, and laboratory testing at the component and subsystem level, as well as development of the Hydraulic and Electric Reverse Osmosis Wave Energy Converter (HERO WEC). This multilayered approach enables an innovative feedback loop where the data and lessons learned from laboratory and field experiments are used to refine modeling tools and analysis techniques, prioritize out-year activities, and refine strategic directions within NREL and across the WPTO portfolio. The primary objective of the NREL-led research is to identify key barriers associated with the commercialization of wave-powered desalination and develop solutions that can be adopted by the marine energy industry. In parallel, these R&D activities can help inform technical assistance and support of industry and academic technologies. These two tracks help build a common solver community approach, while also identifying key stakeholders, government agencies, and other organizations outside of the marine sector that will be necessary for developing a robust industry. For the Spanish version of this report, see NREL/CP-5700-88483 (https://www.nrel.gov/docs/fy24osti/88483.pdf).

analysis↗

DOE OSTI2024

Cartera de Investigacion y Desarrollo Sobre Desalinizacion de Energia Marina del NREL: Preprint (Spanish Translation)

The National Renewable Energy Laboratory (NREL), in collaboration with the U.S. Department of Energy's (DOE's) Water Power Technologies Office (WPTO), has developed a unique R&D approach to advance marine energy desalination. Desalination is a foundational investment within WPTO's Powering the Blue EconomyTM portfolio [1], and was the first investment within this portfolio. NREL's marine energy desalination spans techno-economic feasibility studies, numerical modeling, and laboratory testing at the component and subsystem level, as well as development of the Hydraulic and Electric Reverse Osmosis Wave Energy Converter (HERO WEC). This multilayered approach enables an innovative feedback loop where the data and lessons learned from laboratory and field experiments are used to refine modeling tools and analysis techniques, prioritize out-year activities, and refine strategic directions within NREL and across the WPTO portfolio. The primary objective of the NREL-led research is to identify key barriers associated with the commercialization of wave-powered desalination and develop solutions that can be adopted by the marine energy industry. In parallel, these R&D activities can help inform technical assistance and support of industry and academic technologies. These two tracks help build a common solver community approach, while also identifying key stakeholders, government agencies, and other organizations outside of the marine sector that will be necessary for developing a robust industry. For the English version of this report, see NREL/CP-5700-86724 (https://www.nrel.gov/docs/fy24osti/86724.pdf).

analysis↗

DOE OSTI2021

Collaborative Research: Explosive reconnection in relativistic magnetically-dominated plasmas (Final Report)

Magnetic fields can be the dominant component of astrophysical plasmas, so that the magnetic energy density might exceed even the rest-mass energy density of matter. In this extreme (and largely unexplored) regime the magnetic field controls the overall plasma evolution, dissipation, and acceleration of non-thermal particles. This plasma regime, applicable to a variety of astrophysical sources - magnetars, pulsars and pulsar wind nebulae (PWNe), jets of Active Galactic Nuclei (AGNs) and Gamma-Ray Bursters (GRBs) - is dramatically different from laboratory plasmas, the magnetospheres of planets, and the interplanetary plasma. Relativistic astrophysical sources then provide an unique opportunity to study the fundamental plasma physics of magnetically-dominated plasmas; a novel and fast-evolving field of theoretical research which, by investigating energy conversion and particle energization processes in plasmas, is of vital importance to the Fusion Energy Sciences DoE program. Data coming from astrophysical high-energy missions, especially the Crab Nebula flares recently observed by the Fermi and AGILE satellites, suggest that the acceleration of non-thermal particles to the highest energies occurs in magnetic reconnection events - a major change of paradigm in high-energy astrophysics. Most importantly, observations demand that particle acceleration should proceed extremely fast (with accelerating electric field of the order of the magnetic field) and on macroscopic scales (much larger, e.g., than the microscopic plasma skin depth). We are conducting studies of the microphysics of magnetically-dominated plasmas focussing in particular on the highly dynamic regime of explosive reconnection and associated particle acceleration in relativistic plasmas. We are studying the stability and explosive plasma dynamics, particle acceleration and radiation production in a number of idealized plasma configurations that approximate relevant astrophysical sources (like the magnetic ABC structures and interacting flux tubes, as well as generalizations of analytical models of X-point collapse to relativistic plasmas). The well-studied case of the Crab Nebula is taken as a prototypical example for the application of the model. We are combining analytical studies of explosive magnetic dynamics and dissipation in relativistic plasmas with particle-in-cell (PIC) simulations and fluid simulations. The theoretical model, fluid and particle-in-cell simulations are cross-checked for agreement and convergence.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2024

Scaling methodologies and similarity analysis for thermal hydraulics test facility development for water-cooled small modular reactor

Small modular reactors (SMRs) represent a promising option for providing clean and sustainable energy due to their potential for enhanced safety, reduced capital costs, and increased siting flexibility. However, new reactor systems require the development and operation of representative scaled-down test facilities to support the verification and validation of system computer codes and models. Here this study reviews the research on scaling methodologies and similarity principles pivotal in developing non-nuclear integral effects test and separate effects test facilities for water-cooled SMRs. The study focuses on a review of the scaling methods, similarity approaches, and possible challenges posed by the unique and compact design features of integral-pressurized water reactor-type SMRs, and their representative test facilities. This study also reviews previous research related to scaling and similarity methodologies and provides insights into design considerations for achieving prototypic conditions in test facilities. The findings and recommendations emphasize the broader impact of appropriate scaling and similarity principles to ensure meaningful and transferable results from non-nuclear test facilities to accelerate the safe and efficient deployment of next-generation water-cooled SMRs.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

DOE OSTI2024

CDL2PLC translator v0.1.0

The CDL-PLC translator aims at translating control sequences for building energy systems from the CDL CXF format to the PLCopen XML format. The CDL CXF developed at LBL within the OpenBuildingControl project, and now being standardized via ASHRAE Standard 231P, enables expressing control sequences developed in the simulation environment Modelica in a JSON format. The PLCopen XML is an existing exchange format standardized in IEC 61131-10 for Programmable Logic Controllers (PLCs) following the IEC 61131 standard as one target system of CDL among others. The translation from the CDL CXF to the PLCopen XML contributes to a seamless workflow from the model-based development of control sequences in simulation environments, which is not building practice today, and their digital implementation on building controllers, which replaces graphical and textual documents used for this purpose today. The translator is at a prototypical stage and enables, as a proof of concept, the translation of very simple control sequences composed of 4 selected function blocks out of 137 function blocks defined in CDL. The translation includes the connection of inputs and outputs of function blocks and the expression of a control function in CDL to the equivalent code in IEC 61131-3.

Walther, Karl↗

NASA NTRS1992

Diode pumped, regenerative Nd:YAG ring amplifier for space application

The study reviews the research and development of a prototype laser used to study one possible method of short-pulse production and amplification, in particular, a pulsed Nd:YAG ring laser pumped by laser diode arrays and injected seeded by a 100-ps source. The diode array pumped, regenerative amplifier consists of only five optical elements, two mirrors, one thin film polarizer, one Nd:YAG crystal, and one pockels cell. The pockels cell performed both as a Q-switch and a cavity dumper for amplified pulse ejection through the thin film polarizer. The total optical efficiency was low principally due to the low gain provided by the 2-bar pumped laser head. After comparison with a computer model, a real seed threshold of about 10 exp -15 J was achieved because only about 0.1 percent of the injected energy mode-matched with the ring.

Coyle, D. B.↗

DOE OSTI2020

Si-based materials for lithium-ion batteries XI. 70% surface-modified Si/C/perfluorooctene-carbon black/lithiated polyacrylic acid electrode

X-ray photoelectron spectroscopy was used to analyze a 70% Si/C/perfluorooctene-carbon black/lithiated polyacrylic acid electrode fabricated at the Cell Analysis, Modeling, and Prototyping (CAMP) Facility, Argonne National Laboratory. The spectra were obtained using incident monochromatic Al K α radiation at 1486.6 eV (0.83 401 nm). A survey spectrum together with O 1s, C 1s, and Si 2p are presented. The spectra indicate the principal core level photoelectron and Auger electron signals with only minor sodium, copper, calcium, and lithium signals and show the expected silicon-carbon, carbon-fluorine, and silicon-fluorine species related to the surface modification process in addition to oxidized carbon and silicon due to atmospheric exposure.

25 ENERGY STORAGE↗

NASA NTRS2007

The XMM-Newton Extended Survey of the Taurus Molecular Cloud (XEST)

The Taurus Molecular Cloud (TMC) is the nearest large star-forming region, prototypical for the distributed mode of low-mass star formation. Pre-main sequence stars are luminous X-ray sources, probably mostly owing to magnetic energy release. Aims. The XMM-Newton Extended Survey of the Taurus Molecular Cloud (EST) presented in this paper surveys the most populated =5 square degrees of the TMC, using the XMM-Newton X-ray observatory to study the thermal structure, variability, and long-term evolution of hot plasma, to investigate the magnetic dynamo, and to search for new potential members of the association. Many targets are also studied in the optical, and high-resolution X-ray grating spectroscopy has been obtained for selected bright sources. Methods. The X-ray spectra have been coherently analyzed with two different thermal models (2-component thermal model, and a continuous emission measure distribution model). We present overall correlations with fundamental stellar parameters that were derived from the previous literature. A few detections from Chandra observations have been added. Results. The present overview paper introduces the project and provides the basic results from the X-ray analysis of all sources detected in the XEST survey. Comprehensive tables summarize the stellar properties of all targets surveyed. The survey goes deeper than previous X-ray surveys of Taurus by about an order of magnitude and for the first time systematically accesses very faint and strongly absorbed TMC objects. We find a detection rate of 85% and 98% for classical and weak-line T Tau stars (CTTS resp. WTTS), and identify about half of the surveyed protostars and brown dwarfs. Overall, 136 out of 169 surveyed stellar systems are detected. We describe an X-ray luminosity vs. mass correlation, discuss the distribution of X-ray-to-bolometric luminosity ratios, and show evidence for lower X-ray luminosities in CTTS compared to WTTS. Detailed analysis (e.g., variability, rotation-activity relations, influence of accretion on X-rays) will be discussed in a series of accompanying papers.

Guedel, M.↗

DOE OSTI2024

Streaming Readout and Data-Stream Processing With ERSAP

With the exponential growth in the volume and complexity of data generated at high-energy physics and nuclear physics research facilities, there is an imperative demand for innovative strategies to process this data in real or near-real-time. Given the surge in the requirement for high-performance computing, it becomes pivotal to reassess the adaptability of current data processing architectures in integrating new technologies and managing streaming data. This paper introduces the ERSAP framework, a modern solution that synergizes flow-based programming with the reactive actor model, paving the way for distributed, reactive, and high performance in data stream processing applications. Additionally, we unveil a novel algorithm focused on time-based clustering and event identification in data streams. The efficacy of this approach is further exemplified through the data-stream processing outcomes obtained from the recent beam tests of the EIC prototype calorimeter at DESY.

Vardan, Gyurjyan↗

DOE OSTI2022

Tools for Design and Scale-Up of Solar Thermochemical Reactors: Cooperative Research and Development Final Report, CRADA Number CRD-13-00530

NREL will be collaborating with the Participant on a United States - Australia Solar Energy Collaboration (USASEC) Project Number 1-USO034 "Tools for design and scale-up of solar thermochemical reactors." The grant funds for the Participant's 3.5 year project number 1-US034 commencing on 1 February 2013 have been awarded to the Participant by the Australian Renewable Energy Agency and NREL will be collaborating with the Participant during the final 28 months of this project. This project seeks to provide basic knowledge required to design solar thermochemical reactors able to perform the required energy conversions. In several proposed and demonstrated reactors, concentrated sunlight directly irradiates small solid particles suspended in fluid, enabling very high heat transfer rates to the particles which are the sites of chemical reaction. The reactors, therefore, involve the complex and couple dynamics of turbulent, chemically reacting, particle-laden flows and their interaction with concentrating solar radiation. A strong understanding of these coupled interactions will be crucial important in predicting and optimizing the performance of prototype reactors, but this understanding does not yet exist, since they have never been studied in any fundamental way. The project has a assembled an internationally leading team from The University of New South Wales (UNSW) and the University of Adelaide in Australia and the NREL in the United States to address this key gap in available know-how. The project will use U.S. Dept. of Energy (DOE) supercomputers, among the most powerful available worldwide, with cutting-edge software tools to perform first-principles simulations of the relevant interactions. These studies will be combined with detailed laser-based measurements in Australia to provide the first comprehensive databases concerning the governing phenomena in directly irradiated solar-thermochemical reactors. The outcomes will be the basic scientific knowledge, engineering knowhow and modeling tools necessary to design new reactor concepts and then scale up from the laboratory bench to practical size systems.

14 SOLAR ENERGY↗

DOE OSTI2024

Quantification of Residual Water in Spent Fuel Dry Storage Canisters Using Mass Spectrometry

The purpose of this report is to document updates on the apparatus to simulate commercial vacuum drying procedures at the Nuclear Energy Work Complex at Sandia National Laboratories. Validation of the extent of water removal in a dry spent nuclear fuel storage system based on drying procedures used at nuclear power plants is needed to close existing technical gaps. Operational conditions leading to incomplete drying may have potential impacts on the fuel, cladding, and other components in the system during subsequent storage and disposal, such as fuel degradation; cladding corrosion, embrittlement, or breaching; and the creation of a flammable environment via radiolysis of water. A general lack of data suitable for model validation of commercial nuclear canister drying processes necessitates well-designed investigations of drying process efficacy and water retention. Scaled tests that incorporate relevant physics and well-controlled boundary conditions are essential to provide insight and guidance to the simulation of prototypic systems undergoing drying processes. This report documents details on the quantification of residual water in the Advanced Drying Cycle Simulator (ADCS), an apparatus built to simulate commercial drying procedures and quantify the amount of residual water remaining in a pressurized water reactor (PWR) fuel assembly after drying. The ADCS was constructed with a prototypic 17×17 PWR fuel skeleton and waterproof heater rods to simulate decay heat. The ADCS is outfitted with thermocouples to measure the thermal response of the ADCS to simulated decay heats and internal helium fill pressures relevant to commercial drying procedures. The ADCS is also instrumented with pressure transducers to measure the pressures and vacuum levels observed during simulated commercial drying. The most unique instrumentation used for quantifying residual water in the ADCS is a Hiden Analytical HPR-30 mass spectrometer (MS), which measures gas compositions of the ADCS internal free volume, based on partial pressures calculated from relative proportions of gas molecules detected by the MS. This report details the methodology used to implement MS measurements in quantifying residual water in the ADCS. This methodology includes the calibration of the HPR-30 MS to a Buck Research Instruments CR-4 chilled mirror hygrometer, which itself is calibrated to a NIST-traceable standard. Data collected by both the MS and the chilled mirror hygrometer from water/helium mixtures ranging from 150 to 500,000 ppmv water in helium were used to generate calibration curves, establishing a source of verification of MS measured water contents. Details regarding water content measurement uncertainties are included in this report, defining the accuracy and verifiability of the HPR-30 MS in measuring residual water content in simulated dry storage canister environments.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2020

Computing for the DUNE Long-Baseline Neutrino Oscillation Experiment

This is a talk given at Computers in High Energy Physics in Adelaide, South Australia, Australia in November 2019. It is partially intended to explain the context of DUNE Computing for computing specialists. The DUNE collaboration consists of over 180 institutions from 33 countries. The experiment is in preparation now with commissioning of the first 10kT fiducial volume Liquid Argon TPC expected over the period 2025-2028 and a long data taking run with 4 modules expected from 2029 and beyond. An active prototyping program is already in place with a short test beam run with a 700T, 15,360 channel prototype of single-phase readout at the neutrino platform at CERN in late 2018 and tests of a similar sized dual-phase detector scheduled for mid-2019. The 2018 test beam run was a valuable live test of our computing model. The detector produced raw data at rates of up to ~2GB/s. These data were stored at full rate on tape at CERN and Fermilab and replicated at sites in the UK and Czech Republic. In total 1.2 PB of raw data from beam and cosmic triggers were produced and reconstructed during the six week test beam run. Baseline predictions for the full DUNE detector data, starting in the late 2020's are 30-60 PB of raw data per year. In contrast to traditional HEP computational problems, DUNE's Liquid Argon TPC data consist of simple but very large (many GB) 2D data objects which share many characteristics with astrophysical images. This presents opportunities to use advances in machine learning and pattern recognition as a frontier user of High Performance Computing facilities capable of massively parallel processing.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2020

Non-standard interactions in radiative neutrino mass models

Models of radiative Majorana neutrino masses require new scalars and/or fermions to induce lepton-number-violating interactions. We show that these new particles also generate observable neutrino non-standard interactions (NSI) with matter. We classify radiative models as type-I or II, with type-I models containing at least one Standard Model (SM) particle inside the loop diagram generating neutrino mass, and type-II models having no SM particle inside the loop. While type-II radiative models do not generate NSI at tree-level, popular models which fall under the type-I category are shown, somewhat surprisingly, to generate observable NSI at tree-level, while being consistent with direct and indirect constraints from colliders, electroweak precision data and charged-lepton flavor violation (cLFV). We survey such models where neutrino masses arise at one, two and three loops. In the prototypical Zee model which generates neutrino masses via one-loop diagrams involving charged scalars, we find that diagonal NSI can be as large as (8%, 3.8%, 9.3%) for (ε$_{ee}$, ε$_{μμ}$, ε$_{ττ}$), while off-diagonal NSI can be at most (10$^{–3}$%, 0.56%, 0.34%) for (ε$_{eμ}$, ε$_{eτ}$, ε$_{μτ}$). In one-loop neutrino mass models using leptoquarks (LQs), (ε$_{μμ}$, ε$_{ττ}$) can be as large as (21.6%, 51.7%), while ε$_{ee}$ and (ε$_{eμ}$, ε$_{eτ}$, ε$_{μτ}$) can at most be 0.6%. Other two- and three-loop LQ models are found to give NSI of similar strength. The most stringent constraints on the diagonal NSI are found to come from neutrino oscillation and scattering experiments, while the off-diagonal NSI are mostly constrained by low-energy processes, such as atomic parity violation and cLFV. We also comment on the future sensitivity of these radiative models in long-baseline neutrino experiments, such as DUNE. While our analysis is focused on radiative neutrino mass models, it essentially covers all NSI possibilities with heavy mediators.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2022

Machine learning the metastable phase diagram of covalently bonded carbon

Abstract Conventional phase diagram generation involves experimentation to provide an initial estimate of the set of thermodynamically accessible phases and their boundaries, followed by use of phenomenological models to interpolate between the available experimental data points and extrapolate to experimentally inaccessible regions. Such an approach, combined with high throughput first-principles calculations and data-mining techniques, has led to exhaustive thermodynamic databases (e.g. compatible with the CALPHAD method), albeit focused on the reduced set of phases observed at distinct thermodynamic equilibria. In contrast, materials during their synthesis, operation, or processing, may not reach their thermodynamic equilibrium state but, instead, remain trapped in a local (metastable) free energy minimum, which may exhibit desirable properties. Here, we introduce an automated workflow that integrates first-principles physics and atomistic simulations with machine learning (ML), and high-performance computing to allow rapid exploration of the metastable phases to construct “metastable” phase diagrams for materials far-from-equilibrium. Using carbon as a prototypical system, we demonstrate automated metastable phase diagram construction to map hundreds of metastable states ranging from near equilibrium to far-from-equilibrium (400 meV/atom). We incorporate the free energy calculations into a neural-network-based learning of the equations of state that allows for efficient construction of metastable phase diagrams. We use the metastable phase diagram and identify domains of relative stability and synthesizability of metastable materials. High temperature high pressure experiments using a diamond anvil cell on graphite sample coupled with high-resolution transmission electron microscopy (HRTEM) confirm our metastable phase predictions. In particular, we identify the previously ambiguous structure of n -diamond as a cubic-analog of diaphite-like lonsdaelite phase.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Simulating a numerical UV completion of quartic Galileons

The Galileon theory is a prototypical effective field theory that incorporates the Vainshtein screening mechanism—a feature that arises in some extensions of general relativity, such as massive gravity. The Vainshtein effect requires that the theory contain higher order derivative interactions, which results in Galileons, and theories like them, failing to be technically well posed. While this is not a fundamental issue when the theory is correctly treated as an effective field theory, it nevertheless poses significant practical problems when numerically simulating this model. These problems can be tamed using a number of different approaches: introducing an active low-pass filter and/or constructing a UV completion at the level of the equations of motion, which controls the high momentum modes. These methods have been tested on cubic Galileon interactions, and have been shown to reproduce the correct low-energy behavior. Here we show how the numerical UV-completion method can be applied to quartic Galileon interactions, and present the first simulations of the quartic Galileon model using this technique. We demonstrate that our approach can probe physics in the regime of the effective field theory in which the quartic term dominates, while successfully reproducing the known results for cubic interactions. Published by the American Physical Society 2024

Astronomy & Astrophysics↗