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All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Multiscale and Machine Learning Modeling for Process-informed Microstructure Prediction in Additively Manufactured Materials Using MALAMUTE

Advanced Materials and Manufacturing Technologies (AMMT) program under the Department of Energy Office of Nuclear Energy, aims to develop and qualify additively-manufactured materials for nuclear applications. The key challenges to these efforts are the microstructural variabilities observed on the AM products and their impact on the properties and performance of the material in extreme environments. AMMT is using a combination of high-through-put experimental and modeling techniques to accelerate the qualification efforts. Conventionally, in-situ and ex-situ characterizations and testing are performed to correlate different aspects of the AM process to the final product and its performance. However, adopting a trial-and-error approach to experimentally evaluate the vast range of process parameters required to capture the microstructural variabilities is cost-prohibitive. Modeling and simulation provide a comparatively inexpensive way to understand and correlate the microstructural evolution to the processing conditions. The modeling and simulation work-packages within the AMMT program aims to use physics-based and machine learning modeling capabilities to develop a digital twin for AM that can correlate the process conditions to the final product and establish a process-structure-property-performance (PSPP) correlation for AM materials. The melting and subsequent solidification that occurs during the AM process is a complex phenomenon that requires multiscale multiphysics analysis. Idaho National Laboratory’s (INL) Multiphysics Object-Oriented Simulation Environment (MOOSE), specifically the MOOSE Application Library for Advanced Manufacturing UTilitiEs (MALAMUTE) software, provides an ideal platform for developing the multiphysics multiscale model to explore the intricacies of the microstructural evolution during the AM processes within a single framework. Furthermore, given that such full-fidelity simulations can be computationally intensive, reduced order models are necessary to explore the PSPP space for AM materials in an efficient, reliable, and cost-effective way. This work package focuses on understanding the role of process variabilities on the various microstructural characteristics of the AM materials. Microstructures unique to AM materials, such as compositional micro-heterogeneity and dislocation cells, are of particular interest here since they can influence the creep properties and radiation performance. In fiscal year (FY) 24, we significantly advanced upon our work in the last fiscal year, both on physics-based and ML models. The alloy solidification model available in MOOSE has been extended to incorporate the thermodynamic properties and free energy relevant to 316SS. The model demonstrates the Cr segregation that occurs during solidifcation. It is demonstrated that rate of solidification and solute segregation is primarily influence by the cooling rate dictating the level of freezing. This work captures the microstructural variabilities at the subgrain level that are often missing in the part-scale models. With an aim to connect the microstructural evolution model to realistic process conditions, a reduced order model is developed for predicting the thermal conditions around meltpool from high-fidelity process simulations. Furthermore, machine learning approach is used to accelerate the temperature prediction during the AM process. In the following years, MALAMUTE will be used to connect different aspects of the models and quantitatively predict the microstructural evolution. The developed ML-based surrogate model will consider the process conditions as the input to predict the microstructural features in a cost-effective way. The generated microstructures can be used by other work packages under AMMT to evaluate the properties and environmental response of the material at the mesoscale. Thus, this work help identify the key microstructural features at the subgrain level that are significant in property/performance prediction of the AM products. This work will provide inputs to the large-scale process variability models to reevaluate and validate assumptions/simplifications made in the part-scale models. Furthermore, through active learning this work will help identify the data need from both modeling and experimental sides for development of a robust digital twin for AM.

36 MATERIALS SCIENCE↗
DOE OSTI2015

SIMULATIONS OF THE SPATIAL AND TEMPORAL INVARIANCE IN THE SPECTRA OF GRADUAL SOLAR ENERGETIC PARTICLE EVENTS

The spatial and temporal invariance in the spectra of energetic particles in gradual solar events is reproduced in simulations. Based on a numerical solution of the focused transport equation, we obtain the intensity time profiles of solar energetic particles (SEPs) accelerated by an interplanetary shock in three-dimensional interplanetary space. The shock is treated as a moving source of energetic particles with a distribution function. The time profiles of particle fluxes with different energies are calculated in the ecliptic at 1 AU. According to our model, we find that shock acceleration strength, parallel diffusion, and adiabatic cooling are the main factors in forming the spatial invariance in SEP spectra, and perpendicular diffusion is a secondary factor. In addition, the temporal invariance in SEP spectra is mainly due to the effects of adiabatic cooling. Furthermore, a spectra invariant region, which agrees with observations but is different from the one suggested by Reames et al. is proposed based on our simulations.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2016

A GPU-accelerated Monte Carlo dose calculation platform and its application toward validating an MRI-guided radiation therapy beam model

Purpose: The clinical commissioning of IMRT subject to a magnetic field is challenging. The purpose of this work is to develop a GPU-accelerated Monte Carlo dose calculation platform based on PENELOPE and then use the platform to validate a vendor-provided MRIdian head model toward quality assurance of clinical IMRT treatment plans subject to a 0.35 T magnetic field. Methods: PENELOPE was first translated from FORTRAN to C++ and the result was confirmed to produce equivalent results to the original code. The C++ code was then adapted to CUDA in a workflow optimized for GPU architecture. The original code was expanded to include voxelized transport with Woodcock tracking, faster electron/positron propagation in a magnetic field, and several features that make gPENELOPE highly user-friendly. Moreover, the vendor-provided MRIdian head model was incorporated into the code in an effort to apply gPENELOPE as both an accurate and rapid dose validation system. A set of experimental measurements were performed on the MRIdian system to examine the accuracy of both the head model and gPENELOPE. Ultimately, gPENELOPE was applied toward independent validation of patient doses calculated by MRIdian’s KMC. Results: An acceleration factor of 152 was achieved in comparison to the original single-thread FORTRAN implementation with the original accuracy being preserved. For 16 treatment plans including stomach (4), lung (2), liver (3), adrenal gland (2), pancreas (2), spleen(1), mediastinum (1), and breast (1), the MRIdian dose calculation engine agrees with gPENELOPE with a mean gamma passing rate of 99.1% ± 0.6% (2%/2 mm). Conclusions: A Monte Carlo simulation platform was developed based on a GPU- accelerated version of PENELOPE. This platform was used to validate that both the vendor-provided head model and fast Monte Carlo engine used by the MRIdian system are accurate in modeling radiation transport in a patient using 2%/2 mm gamma criteria. Future applications of this platform will include dose validation and accumulation, IMRT optimization, and dosimetry system modeling for next generation MR-IGRT systems.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2015

Physics Case for the International Linear Collider

We summarize the physics case for the International Linear Collider (ILC). We review the key motivations for the ILC presented in the literature, updating the projected measurement uncertainties for the ILC experiments in accord with the expected schedule of operation of the accelerator and the results of the most recent simulation studies.

43 PARTICLE ACCELERATORS↗
DOE OSTI2014

Pilot-wave hydrodynamics in a rotating frame: Exotic orbits

We present the results of a numerical investigation of droplets walking on a rotating vibrating fluid bath. The drop's trajectory is described by an integro-differential equation, which is simulated numerically in various parameter regimes. As the forcing acceleration is progressively increased, stable circular orbits give way to wobbling orbits, which are succeeded in turn by instabilities of the orbital center characterized by steady drifting then discrete leaping. In the limit of large vibrational forcing, the walker's trajectory becomes chaotic, but its statistical behavior reflects the influence of the unstable orbital solutions. The study results in a complete regime diagram that summarizes the dependence of the walker's behavior on the system parameters. Our predictions compare favorably to the experimental observations of Harris and Bush [“Droplets walking in a rotating frame: from quantized orbits to multimodal statistics,” J. Fluid Mech. 739, 444–464 (2014)].

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Shock waves and cosmic ray acceleration in the outskirts of galaxy clusters

The outskirts of galaxy clusters are continuously disturbed by mergers and gas infall along filaments, which in turn induce turbulent flow motions and shock waves. We examine the properties of shocks that form within r {sub 200} in sample galaxy clusters from structure formation simulations. While most of these shocks are weak and inefficient accelerators of cosmic rays (CRs), there are a number of strong, energetic shocks which can produce large amounts of CR protons via diffusive shock acceleration. We show that the energetic shocks reside mostly in the outskirts and a substantial fraction of them are induced by infall of the warm-hot intergalactic medium from filaments. As a result, the radial profile of the CR pressure in the intracluster medium is expected to be broad, dropping off more slowly than that of the gas pressure, and might be even temporarily inverted, peaking in the outskirts. The volume-integrated momentum spectrum of CR protons inside r {sub 200} has the power-law slope of 4.25-4.5, indicating that the average Mach number of the shocks of main CR production is in the range of {sub CR} ≈ 3-4. We suggest that some radio relics with relatively flat radio spectrum could be explained by primary electrons accelerated by energetic infall shocks with M{sub s} ≳ 3 induced in the cluster outskirts.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Multipoint-BAX: a new approach for efficiently tuning particle accelerator emittance via virtual objectives

Abstract Although beam emittance is critical for the performance of high-brightness accelerators, optimization is often time limited as emittance calculations, commonly done via quadrupole scans, are typically slow. Such calculations are a type of multipoint query , i.e. each query requires multiple secondary measurements. Traditional black-box optimizers such as Bayesian optimization are slow and inefficient when dealing with such objectives as they must acquire the full series of measurements, but return only the emittance, with each query. We propose a new information-theoretic algorithm, Multipoint-BAX , for black-box optimization on multipoint queries, which queries and models individual beam-size measurements using techniques from Bayesian Algorithm Execution (BAX). Our method avoids the slow multipoint query on the accelerator by acquiring points through a virtual objective , i.e. calculating the emittance objective from a fast learned model rather than directly from the accelerator. We use Multipoint-BAX to minimize emittance at the Linac Coherent Light Source (LCLS) and the Facility for Advanced Accelerator Experimental Tests II (FACET-II). In simulation, our method is 20× faster and more robust to noise compared to existing methods. In live tests, it matched the hand-tuned emittance at FACET-II and achieved a 24% lower emittance than hand-tuning at LCLS. Our method represents a conceptual shift for optimizing multipoint queries, and we anticipate that it can be readily adapted to similar problems in particle accelerators and other scientific instruments.

43 PARTICLE ACCELERATORS↗
DOE OSTI2015

High quality electron bunch generation with CO{sub 2}-laser-plasma interaction

CO{sub 2} laser-driven electron acceleration in low-density plasma is demonstrated using particle-in-cell simulation. An intense CO{sub 2} laser pulse of long wavelength excites a wake bubble that has a large elongated volume for accelerating a large number of electrons before reaching the charge saturation limit. A transversely injected laser pulse is used to induce and control the electron injection. It is found that an electron bunch with total charge up to 10 nC and absolute energy spread less than 16 MeV can be obtained. As a result, the charge per energy interval of the bunch reaches up to 0.6 nC/MeV. Intense CO{sub 2}-laser based electron acceleration can provide a new direction for generating highly charged electron bunches with low energy spread, which is of much current interest, especially for table-top X-ray generation.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

A Model of Double Coronal Hard X-Ray Sources in Solar Flares

A number of double coronal X-ray sources have been observed during solar flares by RHESSI, where the two sources reside at different sides of the inferred reconnection site. However, where and how these X-ray-emitting electrons are accelerated remains unclear. Here we present the first model of the double coronal hard X-ray (HXR) sources, where electrons are accelerated by a pair of termination shocks driven by bidirectional fast reconnection outflows. We model the acceleration and transport of electrons in the flare region by numerically solving the Parker transport equation using velocity and magnetic fields from the macroscopic magnetohydrodynamic simulation of a flux rope eruption. We show that electrons can be efficiently accelerated by the termination shocks and high-energy electrons mainly concentrate around the two shocks. The synthetic HXR emission images display two distinct sources extending to >100 keV below and above the reconnection region, with the upper source much fainter than the lower one. The HXR energy spectra of the two coronal sources show similar spectral slopes, consistent with the observations. Our simulation results suggest that the flare termination shock can be a promising particle acceleration mechanism in explaining the double-source nonthermal emissions in solar flares.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

Reconnection-driven Particle Acceleration in Relativistic Shear Flows

Particle energization in shear flows is invoked to explain nonthermal emission from the boundaries of relativistic astrophysical jets. Yet the physics of particle injection, i.e., the mechanism that allows thermal particles to participate in shear-driven acceleration, remains unknown. With particle-in-cell simulations, we study the development of Kelvin–Helmholtz (KH) instabilities seeded by the velocity shear between a relativistic magnetically dominated electron–positron jet and a weakly magnetized electron–ion ambient plasma. Here, we show that, in their nonlinear stages, KH vortices generate kinetic-scale reconnection layers, which efficiently energize the jet particles, thus providing a first-principles mechanism for particle injection into shear-driven acceleration. Our work lends support to spine-sheath models of jet emission—with a fast core/spine surrounded by a slower sheath —and can explain the origin of radio-emitting electrons at the boundaries of relativistic jets.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2018

Preliminary performance evaluation of P++ single event proton scattering algorithms on GPUS - 25688

A need has been realized for fast, accurate charged particle transport in a wide variety of domains. Utilizing hardware acceleration through GPUs now common in user desktops, speedups in simulation comparable to those found with HPC systems can be realized for a fraction of the price. Preliminary results on the P++ proton transport code developed by the Rensselaer Radiation Measurement and Dosimetry Group (RRMDG) are presented. The code has been validated for the 1 GeV to 1 MeV energy regime and is targeted to benefit application areas such as proton radiography, space radiation research, and clinical accelerator therapy. The code is notable for employing a single event, 'on the fly' cross section based transport algorithm rather than the traditional condensed history or step based method seen in many production Monte Carlo codes. Performance improvements for the P++ code have been introduced through MPI parallelization as well as a CUDA version of the transport algorithm capable of running on NVidia GPUs. (authors)

61 RADIATION PROTECTION AND DOSIMETRY↗
DOE OSTI2014

TH-E-BRE-06: Challenges in the Dosimetry of Flattening Filter Free Beams

Purpose: In current dosimetry protocols [AAPM TG51, IAEA TRS-389] the beam quality correction factor kQ and the water-to-air restricted mass collision stopping-power ratio SPR are related to beam quality specifiers %dd(10){sub x} respectively TPR{sub 20,10} Determining kQ and SPR using these regular beam quality specifiers for conventional accelerators (WFF) and flattening filter free accelerators (FFF) similarly could lead to systemic bias.The influence of the flattening filter on the relationship between various beam quality specifiers and SPR respectively k{sub Q} was studied using Monte Carlo simulations with realistic beam sources. Methods: All Monte Carlo simulations were performed using the BEAMnrc/EGSnrc code system. Radiation transport through nine linear accelerator heads modeled according to technical drawings given by the manufactures and a {sup 60} Co therapy source was simulated with BEAMnrc and then used as a radiation source for further simulations. FFF beam sources were implemented by removing the fattening filter from the WFF model. SPR was calculated applying the user code SPRRZnrc. The mean photon energy below the accelerator head and the mean energies of photons and electrons at the measuring point within the water phantom were calculated using FLURZnrc. Dose calculations within a small water voxel and the thimble ionization chamber PTW-31010 in a water depth of 10 cm were made using the egs-chamber code. Results: SPR and k{sub Q} as a function of fluence spectra based beam quality specifiers as well as conventional beam quality specifiers differ systematically between FFF and WFF beams. According to the results the specifier %dd(10){sub x} revealed the smallest deviation (max. 0.4%) between FFF and WFF beams. Conclusion: The results show that %dd(10){sub x} is an acceptable beam quality specifier for FFF beams. Nevertheless the results confirm the expected bias between FFF and WFF beams which must by further investigated.

07 ISOTOPE AND RADIATION SOURCES↗
DOE OSTI2014

Stable laser–plasma accelerators at low densities

We report stable laser wakefield acceleration using 17–50 TW laser pulses interacting with 4 mm-long helium gas jet. The initial laser spot size was relatively large (28 μm) and the plasma densities were 0.48–2.0 × 10{sup 19 }cm{sup −3}. High-quality 100–MeV electron beams were generated at the plasma density of 7.5 × 10{sup 18 }cm{sup −3}, at which the beam parameters (pointing angle, energy spectrum, charge, and divergence angle) were measured and stabilized. At higher densities, filamentation instability of the laser-plasma interaction was observed and it has led to multiple wakefield accelerated electron beams. The experimental results are supported by 2D particle-in-cell simulations. The achievement presented here is an important step toward the use of laser-driven accelerators in real applications.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Beam Dynamics Simulations of Optically-Enhanced Field Emission from Structured Cathodes

Structured cathodes - cathodes with a segmented emission surface - are finding an increasing number of applications and can be combined with a variety of emission mechanisms, including photoemission and field emission. These cathodes have been used to enhance the quantum efficiency of metallic cathodes when operated as plasmonic cathodes, have produced high-current electron bunches though field emission from multiple tips, and can be used to form beams with transverse segmentations necessary for improving the performance of accelerator-based light sources. In this report we present recent progress towards the development of finite-difference time-domain particle-in-cell simulations using the emission process in structured cathodes based on the WARP framework. The simulations give further insight on the localized source of the emitted electrons which could be used for additional high-fidelity start-to-end simulations of electron accelerators that employ this type of electron source.

43 PARTICLE ACCELERATORS↗
DOE OSTI2017

Re-visiting RHIC snakes: OPERA fields, n 0 dance

In this Tech. Note RHIC snakes and stable spin direction $\vector{n}$ 0 (s) are re-visited, based on OPERA-computed field maps of the former. The numerical simulations so undertaken provide various outcomes regarding RHIC optics and spin dynamics, in relation with orbital and focusing effects resulting from the use of this realistic 3-D representation of the snakes.

43 PARTICLE ACCELERATORS↗
DOE OSTI2015

Physical Models for Particle Tracking Simulations in the RF Gap

This document describes the algorithms that are used in the PyORBIT code to track the particles accelerated in the Radio-Frequency cavities. It gives the mathematical description of the algorithms and the assumptions made in each case. The derived formulas have been implemented in the PyORBIT code. The necessary data for each algorithm are described in detail.

43 PARTICLE ACCELERATORS↗
DOE OSTI2015

Stability of fissile solution systems - 14614

A Dynamic System Simulation (DSS) has been developed for aqueous homogenous reactors (AHR) and subcritical accelerator-driven system employing fissile solution fuel. These models are comprised of coupled non-linear differential equations describing the neutronics, thermal hydraulic and radiolytic gas behavior in the time domain. Models of specific historic AHR, SUPO (Super Power), KEWB (Kinetics Experiment Water Boiler), and SILENE exhibit close agreement with experimental data in all operating modes including steady-state, ramp and step reactivity insertions. The set of non-linear equations have been utilized to generate a generic transfer function for this class of systems. Output from specific DSS models operating at steady-state is then utilized as input parameters into a transfer function specific to each. Traditional Bode amplitude and phase, Nyquist and Nichols plots, are then generated to examine stability. Results for SUPO and a generic accelerator-driven system suggest these systems are unconditionally stable in the linear approximation. This treatment offers a method to examine the physics and time-based evolution of a critical excursion in a fissile solution system and provides a means to examine the severity of the consequence. This approach provides insight into the characteristics of such and even and sensitivity to materials involved and configuration of the physical system. (authors)

42 ENGINEERING↗