How inversion relates to disordering tendencies in complex oxides
The energy to invert the cation structure of a complex oxide correlates with the energy to disorder it.
36 MATERIALS SCIENCE↗
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A new compositional microscopic degree of freedom at grain boundaries in complex compounds: a case study in spinel
A new microscopic degree of freedom describing chemical disorder at grain boundaries in compounds is proposed and analyzed in the context of three spinel chemistries.
36 MATERIALS SCIENCE↗
Influence of misfit dislocations on ionic conductivity at oxide interfaces
Mismatched complex oxide thin films and heterostructures have gained significant traction for use as electrolytes in intermediate temperature solid oxide fuel cells, wherein interfaces exhibit variation in ionic conductivity as compared to the bulk. Although misfit dislocations present at interfaces in these structures impact ionic conductivity, the fundamental mechanisms responsible for this effect are not well understood. To this end, a kinetic lattice Monte Carlo (KLMC) model was developed to trace oxygen vacancy diffusion at misfit dislocations in SrTiO 3 /BaZrO 3 heterostructures and elucidate the atomistic mechanisms governing ionic diffusion at oxide interfaces. The KLMC model utilized oxygen vacancy migration energy barriers computed using molecular statics. While some interfaces promote oxygen vacancy diffusion, others impede their transport. Fundamental factors such as interface layer chemistry, misfit dislocation structure, and starting and ending sites of migrating ions play a crucial role in oxygen diffusivity. Molecular dynamics (MD) simulations were further performed to support qualitative trends for oxygen vacancy diffusion. Overall, the agreement between KLMC and MD is quite good, though MD tends to predict slightly higher conductivities, perhaps a reflection of nuanced structural relaxations that are not captured by KLMC. The current framework comprising KLMC modeling integrated with molecular statics offers a powerful tool to perform mechanistic studies focused on ionic transport in thin film oxide electrolytes and facilitate their rational design.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Insights into defect kinetics, mass transport, and electronic structure from spectrum effects in ion-irradiated Bi 2 O 3
Ion-irradiation of α-Bi 2 O 3 induces amorphization, altering mass transport and band structure.
36 MATERIALS SCIENCE↗
The mechanism behind the high radiation tolerance of Fe-Cr alloys
With the great demand for high radiation tolerant materials for advanced nuclear energy technologies, Fe-Cr alloys are at the forefront with long standing validated performance. Yet, the real mechanism behind their high radiation resistance is in question and understanding the effect of varying Cr percentage is a grand challenge limiting further improvements. Here we applied depth resolved atomic scale probe of defects to uncover the real mechanism on how Cr improves radiation resistance and explain the controversial impact of increasing Cr percentage. By combining depth-resolved positron annihilation lifetime spectroscopy and Doppler broadening spectroscopy we investigated the effect of Cr alloying on the formation and evolution of atomic size clusters induced by ion irradiation in Fe. We also used atom probe tomography to investigate the possible presence of Cr clusters or a’ phase with high Cr composition. The study reveals that the well-known resistance to radiation in Fe-Cr alloys arises from the stabilization of vacancy clusters around Cr atoms which act as sinks for radiation-induced defects. Thus, Cr atoms do not provide a direct sink for interstitials; rather defect complexes for that consist of Cr atoms and vacancies in turn act as sinks for irradiation-induced vacancies and interstitials. Most importantly, we find that lower amounts of Cr create smaller, uniformly distributed defect clusters that act as efficient sinks for radiation damage, but larger quantities of Cr form a defect structure that is less homogenous in size and spatial distribution, resulting in less efficient damage recombination. No evidence of phase a’ was found before or after irradiation, which indicates that it does not contribute to the observed radiation tolerance.
36 MATERIALS SCIENCE↗
Review of radiation-induced defects in GaAs
Radiation-resilient optoelectronic materials are highly desired in space and nuclear applications, and understanding the relevant defects and electronic processes in those materials is crucial for both current and next-generation applications. GaAs is a prototypical semiconductor that serves as a foundational system for describing and understanding optoelectronic devices. In this review, both experimental studies and molecular dynamics (MD) simulations of irradiated GaAs are reviewed, with particular emphasis on the deep-level transient spectroscopy, irradiation-induced amorphization zones, and MD predictions of damage structures. The MD results are also compared to predictions of the non-ionized energy-loss model. Recent theoretical studies, in particular, density functional theory based calculations on the simple intrinsic defects and defect clusters in GaAs, are also reviewed. These defects have an important role in dictating the evolution of GaAs in radiation damage environments, as they impact the coupled dynamics of charge carriers. Finally, possible gaps and challenges toward the general understanding of defect evolution in GaAs are discussed.
36 MATERIALS SCIENCE↗
The Large Hadron–Electron Collider at the HL-LHC
The Large Hadron–Electron Collider (LHeC) is designed to move the field of deep inelastic scattering (DIS) to the energy and intensity frontier of particle physics. Exploiting energy-recovery technology, it collides a novel, intense electron beam with a proton or ion beam from the High-Luminosity Large Hadron Collider (HL-LHC). The accelerator and interaction region are designed for concurrent electron–proton and proton–proton operations. This report represents an update to the LHeC’s conceptual design report (CDR), published in 2012. It comprises new results on the parton structure of the proton and heavier nuclei, QCD dynamics, and electroweak and top-quark physics. It is shown how the LHeC will open a new chapter of nuclear particle physics by extending the accessible kinematic range of lepton–nucleus scattering by several orders of magnitude. Due to its enhanced luminosity and large energy and the cleanliness of the final hadronic states, the LHeC has a strong Higgs physics programme and its own discovery potential for new physics. Building on the 2012 CDR, this report contains a detailed updated design for the energy-recovery electron linac (ERL), including a new lattice, magnet and superconducting radio-frequency technology, and further components. Challenges of energy recovery are described, and the lower-energy, high-current, three-turn ERL facility, PERLE at Orsay, is presented, which uses the LHeC characteristics serving as a development facility for the design and operation of the LHeC. An updated detector design is presented corresponding to the acceptance, resolution, and calibration goals that arise from the Higgs and parton-density-function physics programmes. This paper also presents novel results for the Future Circular Collider in electron–hadron (FCC-eh) mode, which utilises the same ERL technology to further extend the reach of DIS to even higher centre-of-mass energies.
72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
The role of defect charge, crystal chemistry, and crystal structure on positron lifetimes of vacancies in oxides
Density functional theory based positron lifetime (PL) calculations for cation and oxygen monovacancies in a range of oxides—hematite, magnetite, hercynite, and alumina—have been conducted to compare the impact of defect chemistry and crystal structure on the predicted lifetimes. The role of defect charge state has also been examined. A comparison across the same type of crystalline structure but different composition shows that oxygen vacancies only induce a slight increase in the positron-electron overlap and thus barely modify the PL as compared to the bulk. A much more substantial increase of PL is observed for cation monovacancies, regardless of crystal structure or the elemental nature of the vacancy, which we ascribe to an enhanced localization of charge density around the vacant site. The structural and compositional richness of the oxide leads to longer defect PLs, with defected hercynite exhibiting the longest PLs. The charge state of cation monovacancies modifies only by a small percentage the positron localization, relegating to secondary importance the metal defect's oxidation state in modifying the lifetime of positrons within vacancy traps.
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
Simple and statistically sound recommendations for analysing physical theories
Physical theories that depend on many parameters or are tested against data from many different experiments pose unique challenges to statistical inference. Many models in particle physics, astrophysics and cosmology fall into one or both of these categories. These issues are often sidestepped with statistically unsound ad hoc methods, involving intersection of parameter intervals estimated by multiple experiments, and random or grid sampling of model parameters. Whilst these methods are easy to apply, they exhibit pathologies even in low-dimensional parameter spaces, and quickly become problematic to use and interpret in higher dimensions. In this article we give clear guidance for going beyond these procedures, suggesting where possible simple methods for performing statistically sound inference, and recommendations of readily-available software tools and standards that can assist in doing so. Our aim is to provide any physicists lacking comprehensive statistical training with recommendations for reaching correct scientific conclusions, with only a modest increase in analysis burden. Furthermore, our examples can be reproduced with the code publicly available at Zenodo.
72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
Non-linearities in the Lyman-α forest and in its cross-correlation with dark matter halos
Here three-dimensional correlations of the Lyman-α (Lyα) forest and cross correlations between the Lyα forest and quasars have been measured on large scales, allowing a precise measurement of the baryon acoustic oscillation (BAO) feature at redshifts z > 2. These 3D correlations are often modelled using linear perturbation theory, but full-shape analyses to extract cosmological information beyond BAO will require more realistic models capable of describing non-linearities present at smaller scales. We present a measurement of the Lyα forest flux power spectrum from large hydrodynamic simulations — the Sherwood simulations — and compare it to different models describing the small-scale deviations from linear theory. We confirm that the model presented in Arinyo-i-Prats et al. (2015) fits the measured 3D power up to k = 10 h Mpc -1 with an accuracy better than 5%, and show that the same model can also describe the 1D correlations with similar precision. We also present, for the first time, an equivalent study for the cross-power spectrum of halos with the Lyα forest, and we discuss different challenges we face when modelling the cross-power spectrum beyond linear scales. We make all our measured power spectra public in https://github.com/andreufont/sherwoo_p3d. This study is a step towards joint analyses of 1D and 3D flux correlations, and towards using the quasar-Lyα cross-correlation beyond BAO analyses.
79 ASTRONOMY AND ASTROPHYSICS↗
Towards a quantum realization of the ampere using single-electron resolution Skipper-CCDs
This paper presents a proof-of-concept demonstration of the Skipper-charge coupled device (CCD), a sensor with single-electron counting capability, as a promising technology for implementing an electron-pump-based current source. Relying on its single-electron resolution and built-in charge sensing, it allows self-calibration of the charge packets. This article presents an initial discussion of the uncertainty in the charge measurement and achievable currents levels with this technology. Here, we report experimental results that illustrate the key functionalities in manipulating both small and large electron charge packets, including a comparison of the charge generated, self-measured, and drained by the sensor against measurements from an electrometer. These results were obtained using a standard sensor and readout electronics without specific optimizations for this application. The objective is to explore the potential of Skipper-CCD for realizing an electron-based current source.
46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
Interstitial hydrogen enhances the mobility of some grain boundaries in tungsten
Segregation of interstitials at a grain boundary (GB) is known to generally lower its mobility. This phenomenon, called 'solute-drag', has important ramifications on the process of recrystallization and microstructural evolution. Here, we present predictions from molecular dynamics (MD) simulations which demonstrate that interstitial hydrogen in tungsten can in fact increase the mobility of some GBs which exhibit shear coupling. Assuming a disconnection-based mechanism, activation energies and pre-factors for disconnection nucleation are predicted from simulations of shear-coupled motion. In GBs where enhanced mobility is predicted, interstitial H reduces both the activation energy and the pre-factor for disconnection nucleation, thus effectively increasing the mobility. For GBs with diminished mobility, MD predicts that presence of interstitial H reduces the pre-factor and, in some cases, increases the activation energy. The reduction in the activation energy inferred from MD simulations are confirmed by nudged elastic band calculations. Temperature-dependent structural transitions are observed for some GBs, and the effect of interstitial H is found to change with the changes in structure. The effect of interstitial H is predicted to be complex and highly variable, providing some plausible explanations for experimental observations on the recrystallization of tungsten in presence of H-loaded plasma.
70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
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↗
Corrigendum: Simulations of stand-off runaway electron beam termination by tungsten particulates for tokamak disruption mitigation (2024 Nucl. Fusion 64 056019)
In the original article, we inadvertently omitted a reference which previously introduced the concept of tungsten injection for 'Disruption Mitigation in Tokamak Reactor via Reducing the Seed Electrons of Avalanche.' In that reference, the authors have proposed injection of a tungsten cylinder of 80 mm by 8 mm dimensions, by rail guns, to absorb the runaway seed population. This can be contrasted with another interesting idea of using small tungsten pellets coated with a low Z material for depleting the runaway seeds as an option for upgrade of the ITER Disruption Mitigation System. Interested readers are referred to those two papers on the tungsten injection for runaway seed removal/reduction, and the related issue of not shortening the current quench excessively. The application focus of was not on reducing the runaway seeds in the initial Ohmic-to-runaway current conversion phase, but on safe termination of a fully formed and likely decaying runaway beam that is about to scrape off against the first wall, which can be accelerated by vertical displacement events. This scheme thus serves as a last line of defense against potential wall damage. The choice here is locally released tungsten particulates, similar to the previous idea of using tungsten particulates as a dust shield for the divertor. The most significant finding of is that strong pitch angle scattering, in addition to energy attenuation and absorption, of high-energy runaways by tungsten particulates, provides a transport mechanism by which runaways damage of the first wall can be mitigated by reducing and spreading the runaway wall load. We regret the omission in the original article, and thank the authors of the cited article for bringing this matter to our attention. We also find the possibility of using the injected tungsten rod from to terminate the runaways, as opposed to the cloud of tungsten particulates in intriguing. In that context, it is of interest to mention another possibility of a retractable tungsten metal arm that can be swung out for deployment in runaway termination, which would remove the need for post-mitigation recovery of tungsten debris in injection schemes.
70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
Large radiation back-flux from Monte Carlo simulations of fusion neutron–material interactions
Abstract Fusion power reactors will generate intense neutron fluxes into plasma-facing and structural materials (SMs). Radiation back-fluxes, generated from neutron–material interactions under these fluxes, can dramatically impact the plasma dynamics, e.g. by seeding runaway electrons during disruptions via Compton scattering of background electrons by wall-emitted gamma radiation. Here, we quantify these back-fluxes, including neutrons, gamma rays, and electrons, using Monte Carlo calculations for a range of SM candidates and first wall (FW) thicknesses. The radiation back-flux magnitudes are remarkably large, with neutron and gamma radiation back-fluxes on the same order of magnitude as the incident fusion neutron flux. Electron back-fluxes are two orders of magnitudes lower, but are emitted at sufficiently high energies to impact the sheath and boundary plasma dynamics. Material configuration plays a key role in determining back-flux magnitudes. The SM chiefly determines the neutron back-flux magnitude, while the FW thickness principally attenuates the gamma ray and electron back-fluxes. In addition to prompt back-fluxes, which are emitted immediately after fusion neutrons impact the surface, significant delayed gamma ray and electron back-fluxes arise from nuclear decay processes in the activated materials. These delayed back-flux magnitudes range from 2% to 7% of the prompt back-fluxes, and remain present during transients when fusion no longer occurs. During disruptions, build-up of delayed gamma radiation back-flux represents potential runaway electron seeding mechanisms, posing additional challenges for disruption mitigation in a power reactor compared with non-nuclear plasma operations. This work highlights the impact of these radiation back-fluxes plasma performance and demonstrates the importance of considering back-flux generation in materials selection for fusion power reactors.
70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
Assessment of the literature about Be-W mixed material layer formation in the fusion reactor environment
Abstract All plasma facing surfaces in a fusion reactor, whether initially pure or an alloy, will rapidly evolve into a mixed material due to plasma-induced erosion, migration and redeposition. Beryllium (Be) erosion from the main chamber, and its transport and deposition on to a tungsten (W) divertor results in the growth of mixed Be-W layers, which can evolve to form beryllides. These Be-W mixed materials exhibit generally less desirable properties than pure tungsten or pure beryllium, such as lower melting points. In order to better understand the parameter space for growth of these alloys, this paper reviews the literature on Be-W mixed material formation experiments—in magnetically confined fusion reactors, in linear plasma test stands, and during thin-film deposition—and on computational modeling of Be-W interactions, as well as briefly assesses the Be-W growth kinetics. We conclude that the following kinetic steps drive the material mixing: adsorption of the implanted/deposited ion on the metal surface; diffusion of the implanted/deposited ion from surface into the bulk, which is accelerated by defects; and loss of deposited material through erosion. Adsorption dominates (or prevents) material mixing in thin-film deposition experiments, whereas diffusion drives material mixing in plasma exposures due to the energetic ion implantation.
70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
Near-field-driven radiative thermal dynamics in aperiodic photonic nanostructures
Harnessing structural correlations in near-field plasmonic and polaritonic systems hold untapped potential for controlling light–matter interactions at the nanoscale. By tuning these correlations, one can reshape mode localization, coupling, and spectral distribution which are properties central to manipulating energy transport and field enhancement in nanophotonic platforms. We exploit Vogel spirals, an aperiodic geometry where a single parameter dictates spatial correlations, to show how correlation strength reshapes the modal spectrum and transient dynamics of near-field coupling. As a proof of concept, we demonstrate that aperiodic configurations outperform both uncorrelated (random) and periodic arrays in controlling near-field radiative heat-transfer dynamics. These results establish deterministic aperiodic order as a powerful platform for tailoring correlated electromagnetic responses in next-generation nanophotonic devices.
36 MATERIALS SCIENCE↗
Thermokinetics of point defects in α-Fe 2 O 3
Abstract Point defect formation and migration in oxides governs a wide range of phenomena from corrosion kinetics and radiation damage evolution to electronic properties. In this study, we examine the thermodynamics and kinetics of anion and cation point defects using density functional theory in hematite ( α -Fe 2 O 3 ), an important iron oxide highly relevant in both corrosion of steels and water-splitting applications. These calculations indicate that the migration barriers for point defects can vary significantly with charge state, particularly for cation interstitials. Additionally, we find multiple possible migration pathways for many of the point defects in this material, related to the low symmetry of the corundum crystal structure. The possible percolation paths are examined, using the barriers to determine the magnitude and anisotropy of long-range diffusion. Our findings suggest highly anisotropic mass transport in hematite, favoring diffusion along the c -axis of the crystal. In addition, we have considered the point defect formation energetics using the largest Fe 2 O 3 supercell reported to date.
36 MATERIALS SCIENCE↗