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DOE OSTI2024

Photon-odderon interference in exclusive χ c charmonium production at the Electron-Ion Collider

Exclusive C = + 1 scalar, axial-vector, and tensor quarkonium production in high-energy electron-proton scattering requires a C -odd t -channel exchange of a photon or a three-gluon ladder. We derive the expressions for the corresponding amplitudes. The relative phase of the photon vs three-gluon exchange amplitudes is determined by the sign of the light-front matrix element of the eikonal color current operator d a b c J + a J + b J + c at moderate x , and is not affected by small- x QCD evolution. Model calculations predict constructive interference, which is particularly strong for momentum transfer | t | ∼ 1 GeV 2 where the cross section for χ c J production exceeds that for pure photon exchange by up to a factor of 4. Exclusive χ c J electroproduction at the high luminosity Electron-Ion Collider occurs with well measurable rates and measurements of these processes should find evidence for the perturbative odderon exchange. We also compute the total electroproduction cross section as a function of energy and provide first estimates of the number of χ c J events per month at the Electron-Ion Collider design luminosity. Published by the American Physical Society 2024

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2024

Large Rashba spin splittings in bulk and monolayer of BiAs

There is great interest in developing new materials with Rashba split bands near the Fermi level for spintronics. Here, using first-principles calculations, we predict BiAs as a semiconductor with large Rashba splitting in bulk and monolayer forms. Bulk BiAs has a layered crystal structure with two atoms in a rhombohedral primitive cell, derived from the structure of the parent Bi and As elemental phases. It is a narrow band gap semiconductor, and it shows a combination of Rashba and Dresselhaus spin splitting with a characteristic spin texture around the L point in the Brillouin zone of the hexagonal conventional unit cell. It has sizable Rashba energies and Rashba coupling constants in the valence and conduction bands at the band edges. The 2D monolayer of BiAs has a much larger band gap at Γ, with a circular spin texture characteristic of a pure Rashba effect. The Rashba energy and Rashba coupling constant of monolayer BiAs are large compared to other known 2D materials and rapidly increase under biaxial tensile strain.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Efficient Prompt Scintillation and Fast Neutron-Gamma Ray Discrimination Using Amorphous Blends of Difluorenylsilane Organic Glass and in-situ Polymerized Vinyltoluene

High performance radiation detection materials are an integral part of national security, medical imaging, and nuclear physics applications. Those that offer compositional and manufacturing versatility are of particular interest. In this work, we report a new family of radiological particle-discriminating scintillators containing bis(9,9-dimethyl-9H-fluoren-2- yl)diphenylsilane (compound “P2”) and in-situ polymerized vinyltoluene (PVT) that is phase stable and mechanically robust at any blend ratio. The gamma-ray light yield increases nearly linearly across the composition range, to ~16,400 photons/MeV at 75 % wt. P2. These materials are also capable of γ/n pulse shape discrimination (PSD) and between 20-50 % P2 loading are competitive with the PSD quality of commercially-available plastic scintillators. The 137 Cs scintillation rise and decay times are sensitive to P2 loading and approach the values for “pure” P2. Additionally, the radiation detection performance of P2-PVT blends can be made stable in 60°C air for at least 1.5 months with the application of a thin film of poly(vinylalcohol) to the scintillator surfaces.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2024

On the Life Expectancy Ot High-power CW Magnetrons for Superconducting Accelrators

Modern CW or pulse Superconducting RF (SRF) accelerators require efficient RF sources controllable in phase and power with a reduced cost. Therefore, utilization of the high-power CW magnetrons as RF sources in SRF accelerator projects was proposed in a number of works, e.g., [1, 2]. But typically, the CW magnetrons are designed as RF sources for industrial heating, and the lifetime of the tubes is not the first priority as it is required for high-energy accelerators. The high-power industrial CW magnetrons use the cathodes made of pure tungsten. The emission properties of the tungsten cathodes are not deteriorated much by electron and ion bombardments, but the latter causes sputtering of the cathode in the magnetron crossed fields. The sputtered cathode material covers the magnetron interior. This leads to sparks and discharges that limit the life of the magnetrons. We considered an analysis of magnetron failure modes vs. output power [3]. We developed a model of ionization of the residual gas in the magnetrons interaction space and simulated the spattering of the cathode in 100 kW CW magnetrons to estimate the life expectancy. Basing on results we proposed ways to increase the CW magnetrons longevity for SRF accelerators.

43 PARTICLE ACCELERATORS↗

DOE OSTI2024

On the Life Expectance of High-power CW Magnetrons for SRF Accelerators

43 PARTICLE ACCELERATORS↗

DOE OSTI2025

Interface morphology and dislocation-mediated processes during rapid solidification of thin films

Rapid solidification experiments have, in recent years, revealed a wealth of new microstructural phenomena that suggest a strong connection between the kinetics of solidification and the crystalline structures that emerge as a result. In this work, we investigate the interplay between interface morphology and defect-mediated processes during rapid solidification conditions using a Phase Field Crystal (PFC) model, enabling us to simultaneously and efficiently explore the physics of solidification and elasto-plasticity in the formalism of a single-field theory. We predict that there are two mechanisms by which dislocations emitted directly from the solid–liquid interface induce orientation gradients as well as the formation of subgrain boundaries within a single solidifying cell. We relate these mechanisms to the morphology of the moving solid–liquid interface and identify a suitable control parameter in the PFC model with which we can go between said morphologies by effectively changing the relative strength of the capillary length and kinetic coefficients of the solid–liquid interface. Thus, we are able to provide mechanistic explanations for several microstructural features (with an emphasis on orientation gradients and subgrain boundaries) observed during the rapid solidification of pure materials. We also provide a simple explanation for the formation of “jagged” subgrain boundaries, which is consistent with our experimental observations in rapidly solidified samples of Aluminum, whose mechanisms have thus far been unknown.

Interface morphology↗

DOE OSTI2020

A simple and effective five-equation two-phase numerical model for liquid-vapor phase transition in cavitating flows

Numerical difficulties, notably the non-monotonic behavior of the Wood speed of sound and the volume fraction positivity, associated with the reduced five-equation two-phase flow model of Kapila et al. (2001) [A.K. Kapila, R. Menikoff, J.B. Bdzil, S.F. Son, D.S. Stewart, 2001. Two-phase modeling of deflagration-to-detonation transition in granular materials: reduced equations, Physics of Fluids 13(10), 3002–3024] have been resolved in the past through the introduction of a frozen speed of sound and an algebraic approach for mechanical relaxation afforded by a pressure non-equilibrium six-equation model proposed by [R. Saurel, F. Petitpas, R.A. Berry, 2009. Simple and efficient relaxation methods for interfaces separating compressible fluids, cavitating flows and shocks in multiphase mixture, J. Comput. Phys. 228, 1678–1712]. By contrast, it is explored and demonstrated in this work that these difficulties can in fact still be resolved within the numerical scheme for solving the reduced five-equation model by numerically replacing the Wood speed of sound for the estimates of wave speeds in the approximate Riemann solver HLLC with the monotonic mixture speed of sound for a transport five-equation model. For shock interface (artificial mixture separating pure or nearly pure fluids) interaction problems, with the apparent advantage of monotonic behavior of the speed of sound in the interface, the effect of the numerical replacement is also confined to the interface. Differences other than the behavior of the speed of sound within the interface in the solutions due to the replacement diminish with increasing resolution when reasonable solution can be obtained with Wood speed of sound. For cavitating/expansion problems in physical fluid mixture, it is pointed out and explained why acoustics in the numerical solutions still propagate at the Wood speed of sound (therefore consistent with the reduced five-equation model) even though in some cases a much higher speed of sound like the numerical replacement above for solving the reduced five-equation model or the frozen speed of sound for solving a six-equation model is used for the estimates of wave speeds in the HLLC scheme. A variant of the five-equation two-phase flow model by Saurel et al. (2008) [R. Saurel, F. Petitpas, R. Abgrall, 2008. Modelling phase transition in metastable liquids: application to cavitating and flashing flows, J. Fluid Mech. 607, 313–350] is then constructed for liquid-vapor phase transition in cavitating flows. The relaxation toward thermo-chemical equilibrium during phase transition is achieved by solving a simple system of algebraic equations for the equilibrium state variables for better efficiency, following Pelanti and Shyue (2014) [M. Pelanti, K.-M. Shyue, 2014. A mixture-energy-consistent six-equation two-phase numerical model for fluid with interfaces, cavitation and evaporation waves. J. Comput. Phys. 259, 331–357]. Therefore, the current model retains both the simplicity afforded by the five-equation model and the efficiency of the algebraic relaxation solver. An alternative algebraic approach for handling the non-conservative term (the so-called K∇ · u term) in the reduced five-equation model for mechanical equilibrium of a liquid-vapor mixture is also explored by enforcing the thermal equilibrium at the same time. Finally, numerical results of sample tests in both one and two dimensions in the literature as well as that in three dimensions demonstrate the effectiveness and ability of the proposed model to simulate cavitating flows. An interesting mechanism of shock generation by acoustics in water due to phase transition is then found by the numerical simulations.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2023

Winding θ and destructive interference of instantons

While the θ dependence of field theories is 2π periodic, the ground-state wavefunctions at θ and θ + 2π often belong to different classes of symmetry-protected topological states. When this is the case, a continuous change of the θ parameter can introduce an interface that supports a nontrivial field theory localized on the wall. We consider the 2d CP N-1 sigma model as an example and construct a weak-coupling setup of this interface theory by considering the small S1 compactification with nonzero winding θ parameter and a suitable symmetry-twisted boundary condition. This system has N classical vacua connected by fractional instantons, but the anomaly constraint tells us that the fractional-instanton amplitudes should vanish completely to have N-fold degeneracy at the quantum level. We show how this happens in this purely bosonic system, uncovering that the integration over the zero modes annihilates the fractional instanton amplitudes, in sharp contrast to what happens when the θ angle is constant. Moreover, we provide another explanation of this selection rule by showing that the N perturbative vacua acquire different charges under the global symmetry with the activation of the winding θ angle. We also demonstrate a similar destructive interference between instanton effects in the CP N-1 quantum mechanics with the Berry phase.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2022

Quantitative spatiotemporal density evolution of aluminum heated purely by monochromatic electrons

A spatially resolved air-wedge shearing interferometer and shadowgraph diagnostic provides measurements of electron density with a resolution of ∼40 μm. A ∼100-ns-long, monoenergetic electron bunch at 19.8 MeV and a current of 1.4 kA (8.5×1014 e−) heats 100-μm-thick aluminum (Al) foils in a 1-mm-spot to Te∼1 eV. A 5-ns-long, ∼60 mJ, frequency doubled Nd:YAG laser probes the dense Al plasma. Electron densities up to 1020cm−3 are resolved; the maximum resolvable density is limited by opacity, transmission, and spatial fringe density achievable with the detector. This diagnostic provides measurements of the total phase shift, transmission, and electron density. Several measurements at different time slices provide the ability to determine the velocity of the leading edge of the shadowgraph and compare it to the motion of different density shells. These measurements are also compared to radiation hydrodynamics simulations. A rough quantitative agreement is shown between the hydro simulations and the measurements; there are differences in the exact density distributions.

Coleman, J. E. (ORCID:0000000308873757)↗

DOE OSTI2022

Combinatorial sputter deposition of ultrathick Au-Bi alloy films

We report gold-bismuth alloys are of interest as catalysts and catalytic sensing systems, electrochemical sensors, superconductors, and hohlraums for magnetically assisted inertial confinement fusion implosions. Radiation-hydrodynamics simulations with the Lasnex code of laser-driven hohlraums predict higher x-ray drive from Au-Bi alloys compared with cases of Au-Ta or pure Au and Bi hohlraums. Here, we use direct current magnetron sputtering in Ar gas, with co-sputtering from two elemental targets, to deposit Au-Bi alloys with Bi content of 9–77 at.% and thicknesses up to ~20 µm. Films are characterized by a combination of x-ray diffraction, Rutherford backscattering, scanning electron microscopy, substrate-curvature-based residual stress, and electronic transport measurements. Experiments are complemented by Monte Carlo simulations of ballistic sputtering and gas phase transport of depositing species and Ar gas atoms. Results show that all films are polycrystalline, with three distinct compositional regimes dominated by Au, Au 2 Bi, and Bi crystallographic phases. A metallic behavior of the temperature dependence of electrical resistivity is observed for all the films. Films with Bi content above ~30 at.% exhibit porosity, which is tolerable to hohlraum x-ray drive based on Lasnex simulations.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Long‐Range Non‐Coulombic Coupling at the LaAlO 3 /SrTiO 3 Interface

The LaAlO 3 /SrTiO 3 interface hosts a plethora of gate‐tunable electronic phases. Gating of LaAlO 3 /SrTiO 3 interfaces is usually assumed to occur electrostatically. However, increasing evidence suggests that non‐local interactions can influence and, in some cases, dominate the coupling between applied gate voltages and electronic properties. Here, quasi‐1D ballistic electron waveguides are sketched at the LaAlO 3 /SrTiO 3 interface as a probe to understand how gate tunability varies as a function of spatial separation. Gate tunability measurements reveal the scaling law to be at odds with the pure electrostatic coupling observed in traditional semiconductor systems. The non‐Coulombic gating at the interface is attributed to a long‐range nanoelectromechanical coupling between the gate and electron waveguide, possibly mediated by the ferroelastic domains in SrTiO 3 . The long‐range interactions at the LaAlO 3 /SrTiO 3 interface add unexpected richness and complexity to this correlated electron system.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Hidden sector monopole dark matter with matter domination

The thermal freeze-out mechanism for relic dark matter heavier than O (10 – 100 TeV) requires cross-sections that violate perturbative unitarity. Yet the existence of dark matter heavier than these scales is certainly plausible from a particle physics perspective, pointing to the need for a non-thermal cosmological history for such theories. Topological dark matter is a well-motivated scenario of this kind. Here the hidden-sector dark matter can be produced in abundance through the Kibble-Zurek mechanism describing the non-equilibrium dynamics of defects produced in a second order phase transition. We revisit the original topological dark matter scenario, focusing on hidden-sector magnetic monopoles, and consider more general cosmological histories. We find that a monopole mass of order (1–10 5 ) PeV is generic for the thermal histories considered here, if monopoles are to entirely reproduce the current abundance of dark matter. In particular, in a scenario involving an early era of matter domination, the monopole number density is always less than or equal to that in a pure radiation dominated equivalent provided a certain condition on critical exponents is satisfied. This results in a larger monopole mass needed to account for a fixed relic abundance in such cosmologies.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2021

A theoretical calculation of stacking fault energy of Ni alloys: The effects of temperature and composition

Combining cluster expansion (CE) method with one dimensional axial Ising model, this work investigated the effects of alloying elements and configurational variations due to temperature on the stacking fault energy (SFE) of FCC Ni binary alloys. Ensembles of large numbers of atomistic structures, each with more than ~400 atoms, were generated to consider sufficient long-range chemical disorder and temperature effects due to configurational entropy. Here, a Monte Carlo Metropolis algorithm was used to generate these structures, whose energies were then evaluated based on the effective cluster interactions obtained from CE. As a baseline, this work had shown the SFE of pure Ni and Al to be 127 mJ/m 2 and 137 mJ/m 2 , respectively, which agreed with the experimental values of 125 mJ/m 2 and 150 mJ/m 2 reported in the literature. Additions of Al, Ti, Cr and Co to pure Ni were found to decrease the SFE to different extents. Although temperature does not strongly influence the SFE of the FCC Ni-Al and Ni-Cr binary alloys, it can lead to significant changes to the SFE of the FCC Ni-Ti and Ni-Co alloys. While effects of temperature and composition on SFE observed in this work were calculated from binary Ni alloys, the general trends are nonetheless expected to be valid in the γ phase of multicomponent Ni superalloys.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Compatibility of Zircaloy-4 in eutectic PbSn and PbBiSn liquid metals

Here, a novel nuclear fuel concept has been proposed, consisting of UO₂ particles suspended in a liquid metal alloy. To evaluate its feasibility, the compatibility of Zircaloy-4 cladding with candidate eutectic PbSn and PbBiSn alloys—as well as with pure Pb, Bi, and Sn—was investigated through 1000-hour exposures at 400 °C and 600 °C. Severe degradation of the Zircaloy-4 specimens was observed in eutectic PbSn at 600 °C, whereas oxidation and oxygen diffusion were evident after exposure at 400 °C. At 600 °C, the formation of Zr₃Fe precipitates at the oxide–alloy interface was identified in specimens exposed to Pb and PbBiSn. Thermodynamic analysis suggested that the observed intermetallic formation resulted from the destabilization of Laves phases due to oxygen ingress at elevated temperatures.

Bismuth↗

DOE OSTI2024

Helium plasma operations on ASDEX Upgrade and JET in support of the non-nuclear phases of ITER

For its initial operational phase, ITER has until recently considered using non-nuclear hydrogen (H) or helium (He) plasmas to keep nuclear activation at low levels. To this end, the Tokamak Exploitation Task Force of the EUROfusion Consortium carried out dedicated experimental campaigns in He on the ASDEX Upgrade (AUG) and JET tokamaks in 2022, with particular emphasis put on the ELMy H-mode operation and plasma-wall interaction processes as well as comparison to H or deuterium (D) plasmas. Both in pure He and mixed He + H plasmas, H-mode operation could be reached but more effort was needed to obtain a stable plasma scenario than in H or D. Even if the power threshold for the LH transition was lower in He, entering the type-I ELMy regime appeared to require equally much or even more heating power than in H. Suppression of ELMs by resonant magnetic perturbations was studied on AUG but was only possible in plasmas with a He content below 19%; the reason for this unexpected behaviour remains still unclear and various theoretical approaches are being pursued to properly understand the physics behind ELM suppression. The erosion rates of tungsten (W) plasma-facing components were an order of magnitude larger than what has been reported in hydrogenic plasmas, which can be attributed to the prominent role of He 2+ ions in the plasma. For the first time, the formation of nanoscale structures (W fuzz) was unambiguously demonstrated in H-mode He plasmas on AUG. However, no direct evidence of fuzz creation on JET was obtained despite the main conditions for its occurrence being met. The reason could be a delicate balance between W erosion by ELMs, competition between the growth and annealing of the fuzz, and coverage of the surface with co-deposits.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2021

Temperature Dependent Local Atomic Structure and Vibrational Dynamics of Barium Hydride and Calcium Hydride

Solid-state ionic conductors that exhibit pure ionic transport of hydride anions are rare. Here, we investigate two alkaline earth metal hydrides, barium hydride and calcium hydride, using neutron scattering techniques to understand how the local atomic environment plays a role in the diffusion of hydride ions. At high temperatures, barium hydride exhibits exceptional transport properties with ionic conductivities that are higher than those of many of the typical proton and oxide ion conductors in use today. Total neutron scattering and pair distribution function analysis reveal how a structural phase transition converts barium hydride from a modest ionic conductor into a fast ionic conductor through the introduction of disorder, deuterium site splitting, and dynamic structural fluctuations. Furthermore, neutron vibrational spectroscopy is employed to probe changes in the temperature evolution of the lattice dynamics and local energy landscape. These results improve our fundamental knowledge of the interplay between structure and dynamics governing a rare conduction process of hydride ions in solid-state materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

NUMERICAL INVESTIGATION OF FUEL PROPERTY EFFECTS ON MIXED-MODE COMBUSTION IN A SPARK-IGNITION ENGINE

In the present study, mixed-mode combustion of an E30 fuel in a direct-injection spark-ignition engine is numerically investigated at a fuel-lean operating condition using multidimensional computational fluid dynamics (CFD). A fuel surrogate matching Research Octane Number (RON) and Motor Octane Number (MON) of E30 is first developed using neural network based non-linear regression model. To enable efficient 3D engine simulations, a 164-species skeletal reaction mechanism incorporating NO, chemistry is reducedfrom a detailed chemical kinetic model. A hybrid approach that incorporates the G-equation model for tracking turbulentflame front, and the multi-zone well-stirred reactor model for predicting auto-ignition in the end gas, is employed to account for turbulent combustion interactions in the engine cylinder. Predicted in-cylinder pressure and heat release rate traces agree well with experimental measurements. The proposed modelling approach also captures moderated cyclic variability. Two different types of combustion cycles, corresponding to purely deflagrative and mixed-mode combustion, are observed. In contrast to the purely deflagrative cycles, mixed-mode combustion cycles feature early flame propagation followed by end-gas auto-ignition, leading to two distinctive peaks in heat release rate traces. The positive correlation between mixed-mode combustion cycles and early flame propagation is well captured by simulations. With the validated numerical setup, effects of NOx chemistry on mixed-mode combustion predictions are investigated. NOx chemistry is found to promote auto-ignition through residual gas recirculation, while the deflagrative flame propagation phase remains largely unaffected. Local sensitivity analysis is then performed to understand effects of physical and chemical properties of the fuel, i.e., heat of evaporation (HoV) and laminar flame speed (S-L). An increased HoV tends to suppress end-gas auto-ignition due to increased vaporization cooling, while the impact of HoV on flame propagation is insignificant. In contrast, an increased SL is found to significantly promote both flame propagation and auto-ignition. The promoting effect of SL on auto-ignition is not a direct chemical effect; it is rather caused by an advancement of the combustion phasing, which increases compression heating of the end gas.

detailed chemical kinetics↗

DOE OSTI2020

Defect evolution in Ni and solid-solution alloys of NiFe and NiFeCoCr under ion irradiation at 16 and 300 K

Single-phase concentrated solid-solution alloys (SP-CSAs) have shown unique chemical complexity at the levels of electrons and atoms, and their defect evolution is expected to be different from conventional dilute alloys. Single crystals of Ni, NiFe and NiFeCoCr are chosen as model systems to understand the chemical complexity on defect formation and damage accumulation in SP-CSAs under ion irradiation. The high-quality crystals were irradiated at 16 and 300 K to different ion fluences, to form irradiated region with little to heavy damages. Additionally, the ion-induced damage was determined using Rutherford backscattering spectrometry technique along a channeling direction (RBS/C) and the level of lattice damage in irradiated Ni and SP-CSAs was quantified from Monte Carlo (MC) simulations. The results are interpreted using the Multi Step Damage Accumulation model to reveal material damage accumulation kinetics. Key findings of the study are that in case of room temperature irradiations the damage level measured for complex alloys at the highest irradiation fluence of 2 × 10 15 cm -2 (~3 dpa) is significantly higher than that obtained for pure nickel samples and suggest two-step damage accumulation process with a defect transformation taking place at a fluence of about 1.5 × 10 15 cm -2 . Furthermore, structural and damage kinetic differences clearly imply that, with increasing degree of chemical complexity and high solid-solution strengthening effects from Ni to NiFe and to NiFeCoCr, the enhanced lattice stiffness resists to randomization of atomic configurations and inhibits the growth of extended defects.

36 MATERIALS SCIENCE↗