94 Search Results

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, themore » 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.« less

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 onmore » 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.« less

The growth of He bubbles and the resulting impact on the microstructural evolution of W are of paramount importance to the plasma-facing materials community due to the application of W in Tokamak fusion reactors. Using accelerated molecular dynamics (AMD) techniques, we outline the structural evolution of grain boundaries (GBs) caused by growing He bubbles. It is discovered that when an alternative, low energy, high density GB structure or phase is available, He bubbles can induce a progressive phase transformation of the GB to the higher density phase by the continual nucleation of W Frenkel pairs. Here, we find that themore » resulting W self-interstitials migrate to sites at the GB which are structurally related to the higher density phase, leading to the transformation. We discuss the implications of this progressive microstructural evolution on the growing He bubble and consider in general how He bubbles will impact the structural evolution of an arbitrary W GB. These findings of GB phase transformation are predicted to impact other damage events in W such as recrystallization, GB migration and defect segregation which must take these findings into account in order to accurately simulate a realistic W microstructure and hence extract experimentally meaningful data.« less

Abstract New reactor concepts have motivated study of a variety of nuclear fuel types. Most nuclear fuels have their origins dating back to the very beginnings of nuclear materials. We survey the most prevalent types of nuclear fuels and their properties and give some historical context as to their development. We end with our perspective on what the next 50 years of nuclear fuel research might lead to. In our opinion, while optimized microstructures and chemistries are certainly on the horizon, the biggest developments will be the continued integration of modeling and simulation with experiments to extract the greatest amount ofmore » energy possible from existing fuel candidates in a safe and economical way. Graphical abstract« less

Over the past two decades, the US-DOE has funded multiple projects that rely on high-performance computing and exascale computing platforms to accelerate scientific discoveries and address grand scientific challenges, such as harnessing fusion energy. In this article, we review in detail one of these efforts aimed at enhancing our capability to model plasma-facing materials subject to plasma and high-energy ion/neutron irradiation. The plasma surface interactions project has built a multi-scale modeling framework where many of the plasma- and high-energy ion/neutron irradiation-induced effects occurring in tungsten are explored. Here, this knowledge is used to develop atomistically-informed, high-fidelity continuum and meso-scale modelsmore » that can be validated against experiments. We review the developments within this project, with attention to experimental validation efforts, and specifically highlight activities associated with: helium bubble bursting and equation of state, and hydrogen-helium interactions in tungsten; atomistically-informed model development for beryllium-tungsten material mixing; coupling of scrape-of-layer plasma, sheath and material models; and coupling of stochastic cluster-dynamics and crystal plasticity models to address radiation effects in tungsten under stress. Finally, we present how the project is preparing for future computational architectures, for instance through efforts to adapt atomistic methods to exascale computing.« less

Monte Carlo simulations of low-energy ( <50 keV) electron transport in matter are essential for a broad range of application fields. Several Monte Carlo codes have developed specialized treatments for this case, but a comprehensive validation of low-energy electron transport for general-purpose simulations remains lacking in the literature. One approach to accomplish this validation is calculation of stopping power using low-energy electron transport physics, as stopping power is a fundamental radiation transport quantity which must be simulated accurately for nearly any application. Here in this work, we use the Monte Carlo N-Particle (MCNP) radiation transport code with the single-event methodmore » for electron transport to calculate stopping powers of low-energy electrons (50 eV to 30 keV) in 41 elemental solids, 14 compound solids, and five rare gas solids, comparing simulation results to published semi-empirical stopping power calculations from optical measurements. In general, the simulations give good agreement (typically within ±10%) with semi-empirical stopping power values at higher energies: 300 eV and above for most elemental solids, 1 keV and above for compound solids, and 400 eV and above for rare gas solids. Agreement between MCNP and semi-empirical values is worse below these energies. The most significant source of error is the EPRDATA14 cross section data, which does not account for changes in electronic structure due to solid-state bonding, particularly in compound materials. The simplistic model of atomic excitation used to generate the EPRDATA14 cross sections is another key source of error. Additionally, the breakdown of the continuous slowing-down approximation introduces significant uncertainty at low energies, although this is a limitation of the calculation method and not of the simulation procedure. Accounting for these and other uncertainty sources, the single event method in MCNP is robust and able to give good accuracy for a variety of low-energy electron transport problems through diverse kinds of materials.« less

Complex oxides exhibit great functionality due to their varied chemistry and structures. They are quite flexible in terms of the ordering of cations, which can also impact their functional properties to a large extent. Thus, the propensity for a complex oxide to disorder is a key factor in optimizing and discovering new materials. Here, we show that the propensity to disorder cations in perovskites, pyrochlores, and spinels correlates with the energy to “invert” the structure – to directly swap the cations across the sublattices. This relatively simple metric, involving only two energetic calculations per compound, qualitatively captures disordering trends amongstmore » compounds across these three families of materials and is quantitative in several cases. This provides a fast and robust metric to determine those complex oxides that are easy or hard to disorder, providing new avenues for quick screening of compounds for cation-ordering-dependent functionalities.« less

Abstract The compositional and structural variety inherent to oxide perovskites spawn wide-ranging applications. In perovskites, the band gap E _g , a key material parameter for these applications, can be optimally controlled by varying the composition. Here, we implement a hierarchical screening process in which two cross-validated and predictive machine learning models for band gap classification and regression, trained using exhaustive datasets that span 68 elements of the periodic table, are applied sequentially. The classification model separates wide band gap materials, with E _g  ≥ 0.5 eV, from materials which have zero or relatively small band gaps, namely E _g  < 0.5 eV, andmore » the second regression model quantitatively predicts the gap value of the wide band gap compounds. The study down-selects 13,589 cubic oxide perovskite compositions that are predicted to be experimentally formable, thermodynamically stable, and have a wide band gap. Of these, a subset of 310 compounds, which are predicted to be stable and formable with a confidence greater than 90%, are identified for further investigation. Our models are methodically analyzed via performance metrics and inter-dependence of model features to gain physical insight into the band gap prediction problem. Design maps to identify the variation of band gap with substitution of different elements are also presented.« less

Density functional theory is employed to compute the properties of oxygen vacancies in the low-temperature monoclinic phase of magnetite (Fe₃O₄). A focus is placed on characterizing how the different local arrangements of Fe²⁺ and Fe³⁺ cations around the oxygen sites influence vacancy formation energies, stable defect configurations, and their dependence on the charge state and spin configuration, as well as how the vacancy induces changes in the surrounding Fe spin and charge states. We find qualitative differences in the preferred defect configurations for local environments that contain one or more nearest-neighbor Fe³⁺ cations on the octahedral sublattice, versus those thatmore » do not. The associated variations in the lowest-energy defect formation energies with the local environment are on the order of 0.2 eV and can vary by an additional ~1.1 eV for a particular local environment depending on the spin configuration. Furthermore, we present calculations of the relative energies of different models for charge order in the cubic phase, from which we argue that there is likely to be significant short-range order above the Verwey transition, such that the results presented here for the long-range-ordered monoclinic phase are expected to be also relevant for the cubic phase at low to intermediate temperatures. The implications of our results for oxygen transport are discussed.« less

Absmore » tract 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 ( $\alpha$ -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.« less