15 Search Results

We report a simulation study of the effect of He-irradiation-induced surface vacancy-adatom pair formation on the surface morphological evolution of plasma-facing component (PFC) tungsten and examine a number of factors that impact such evolution. Our analysis is based on self-consistent dynamical simulations according to an atomistically-informed, continuum-scale surface evolution model that has been developed following a hierarchical multiscale modeling strategy and can access the spatiotemporal scales of relevance to fuzz formation. The model accounts for the flux of surface adatoms generated as a result of the surface vacancy-adatom pair formation effect upon He implantation, which contributes to the anisotropic growthmore » of surface nanostructural features due to the different rates of adatom diffusion along and across step edges of islands on the tungsten surface. We have carried out atomic-scale computations of optimal diffusion pathways along and across island step edges on the W(110) surface and calculated Ehrlich-Schwoebel (ES) barriers in adatom diffusion along and across such step edges. This aspect of surface adatom diffusion contributes to anisotropic surface atomic fluxes, terrace and step diffusive currents, and has been incorporated into our PFC surface evolution model, which predicts the formation of preferentially aligned nanoridge stripe patterns on the PFC surface. We establish that these anisotropic diffusive currents accelerate nanotendril growth on the PFC surface and the onset of surface nanostructure pattern formation. We also explore systematically the dependence of the PFC surface morphological response on the surface temperature and He ion incident flux, characterize in detail the resulting surface topographies and growth kinetics, and compare the predicted surface morphologies with experimental observations. Our simulation predictions for the emerging surface nanostructure patterns under certain plasma exposure conditions are consistent with experimental findings in the literature.« less

Here we investigate helium interactions with lithium using density functional theory. Like other body-centered cubic (bcc) metals, the lowest-energy site for interstitial helium is a tetrahedral site. However, helium in lithium shows a higher substitutional formation energy than either the tetrahedral or octahedral interstitial formation energies, which is unique. The calculated migration energies of helium in lithium are also very low ( ~ 1 meV), an order of magnitude lower than those in other bcc metals. We find an increase in the binding energy to a vacancy as the number of helium atoms bound to it increases. The extremely lowmore » migration energies suggest that helium transport in lithium will be very fast.« less

Diffusion in bcc uranium and U–Mo alloys is of great interest because fission gas and other fission products impact the performance of nuclear fuels. We investigate the mobility of xenon and molybdenum in bcc uranium (γ-U) and metallic U–Mo alloys by calculating the migration energies of xenon and molybdenum for various local compositions using density functional theory. We also calculate the solute–vacancy binding energies of different solutes to vacancies in bcc uranium. We find that the solute–vacancy binding energy in bcc uranium is significantly higher than it is in other bcc metals (e.g., Fe and W). We also find thatmore » the migration energy of molybdenum is substantially higher than the migration energy of xenon, indicating that xenon is much more mobile than molybdenum in bcc uranium. The presence of molybdenum in the nearest-neighbor shell around a xenon atom typically increases the migration energy of xenon, which indicates a reduction of xenon mobility in U–Mo alloys compared to pure bcc uranium.« less

Continuum-scale models that can reliably predict the behavior of helium in tungsten are of interest to the fusion community due to the projected impact of these materials on fusion reactor operation. In this work, we perform molecular dynamics simulations of spherical helium bubbles of various sizes in tungsten at different temperatures and depths with the goal of determining a mathematical model of the pressure and density at which the bubbles initially expand or burst as a function of depth, size, temperature, and surface orientation. The bubbles are small enough that their loop-punching pressures cannot be accurately predicted with continuum mechanics,more » and their expansion behavior is important, as it appears to cause many of the features observed on helium-irradiated tungsten surfaces. We vary the temperature, bubble size, bubble depth, and surface orientation in each case, recording the bubble pressure and density that result in bubble expansion. An exponential function with three adjustable parameters is found to fit the results well; the parameters that best fit our results are provided.« less

We report results of object kinetic Monte Carlo (OKMC) simulations aimed at understanding the effect of helium flux on the near-surface helium accumulation in plasma-facing tungsten, which is initially defect-free and has a W(100) surface orientation. These OKMC simulations are performed at 933 K for fluxes ranging from 10²² to 4 × 10²⁵ He/m² s, with 100 eV helium atoms impinging on a W(100) surface up to a maximum fluence of 4×10¹⁹ He/m². In the near-surface region, helium clusters interact elastically with the free surface. The interaction is attractive and results in the drift of mobile helium clusters towards themore » surface as well as increased trap mutation rates. The associated kinetics and energetics of the above-mentioned processes obtained from molecular dynamics simulations are also considered. The OKMC simulations indicate that as the flux decreases, the retention of implanted helium decreases, and its depth distribution shifts to deeper below the surface in initially pristine tungsten. Furthermore, the fraction of retained helium diffusing into the bulk increases as well, so much so that for 10²² He/m² s, almost all of the retained helium diffused into the bulk with minimal/negligible near-surface helium accumulation. At a given flux, with increasing fluence, the fraction of retained helium initially decreases and then starts to increase after reaching a minimum. The occurrence of the retention minimum shifts to higher fluences as the flux decreases. Although the near-surface helium accumulation spreads deeper into the material with decreasing flux and increasing fluence, the spread appears to saturate at depths between 80 and 100 nm. Finally, we present a detailed analysis of the influence of helium flux on the size and depth distribution of total helium and helium bubbles.« less

We report a systematic energetic analysis of helium-related defect interactions that mediate helium (He) segregation on surfaces of plasma-exposed tungsten at different levels of He ion implantation. We focus on high He fluences that increase the He content in the plasma-exposed material well beyond the dilute limit of He concentration and employ atomic configurations generated by large-scale molecular dynamics simulations of He-implanted tungsten. We perform systematic molecular statics computations of cluster–defect interaction energetics in the highly defect-rich near-surface region of plasma-exposed tungsten for small mobile helium clusters as a function of the clusters' distances from the surface. In this region,more » mobile clusters are also subjected to the stress fields generated by defects such as helium bubbles and other clusters, which govern cluster–defect interactions in addition to the cluster–surface interaction. Based on systematic investigation of individual cluster–defect interactions, we develop a mathematical framework to describe the interaction energy landscapes consisting of elastic interaction potential perturbations to finite-width square-well potentials, where the potential well accounts for cluster trapping by the defect at close range and subsequent coalescence and the perturbation potential is parameterized according to elastic inclusion theory. Superposition of all the relevant interaction potentials provides a comprehensive description of the interaction energy landscape that would be experienced by a small mobile cluster along its migration path toward the plasma-exposed surface at high He fluences. Such descriptions are particularly important for developing atomistically informed, hierarchical multi-scale models of helium cluster dynamics in plasma-facing materials.« less

Two of the simulations discussed in a prior article (Hammond et al 2019 Nucl. Fusion 59 066035) were affected by a simulation glitch. We repeated the affected calculations and discuss them here. Here, the overall conclusions are essentially unchanged, though the details are different. In particular, observations that we referred to as ‘concerted bursting’ were caused primarily by non-physical heating and cooling applied by the thermostat after most atoms’ velocities were deleted (for reasons that are not known for certain). The phenomenon of one bubble bursting and causing another nearby bubble to burst does exist, though its effects are muchmore » less spectacular in the absence of non-physical driving forces. The observation of an interconnected network of sub-surface cavities formed by burst bubbles is real, and the observation of holes on the surface 1–2 nm in diameter is also confirmed.« less

We present a comparison between a continuum-scale drift-diffusion-reaction cluster dynamics prediction of helium retention in low-energy helium plasma exposed tungsten and experimental measurements, in a temperature regime that did not produce tungsten fuzz. Our cluster dynamics model, Xolotl, has been successfully benchmarked to high helium implantation flux MD simulations at relatively low implanted fluence. In this article, we also describe the extension of the Xolotl DDR model to incorporate the effect of bubble bursting, which is observed in very high rate MD simulations, as well as MD simulations at longer times than simulated in our prior benchmarking comparison. The burstingmore » model parameters have been tuned by comparing to MD simulations at a flux of 5.0 × 10²⁷ m^–2 s^–1, and also compared to lower implanted fluence simulations performed at ~4.0 × 10²⁵ m^–2 s^–1. This article then reports on the consistency of the Xolotl predictions with respect to the size of the simulated cluster phase space (i.e. the maximum cluster size), initial vacancy concentration, and bubble growth trajectory (maximum number of helium atoms per vacancy). Finally, our simulation results are compared to helium plasma experiments that did not produce fuzz. While the Xolotl predictions including bubble bursting are in quantitative agreement with high-flux MD simulations, the initial comparison to plasma exposure experiments at a flux on the order of 10²¹ m^–2 s^–1 disagree by more than an order of magnitude, and in fact cannot reproduce the trends in helium retention with varying exposure temperature. Modifying the initial vacancy concentrations and helium cluster diffusion behavior in Xolotl leads to a reasonable agreement with the experimental observations, although the underlying physical explanation for these modifications remains unclear. The predicted helium content at experimentally relevant fluxes has been shown to be relatively insensitive to the parameters used in the bubble bursting model implemented in Xolotl, although these parameters have a larger influence at higher flux. As a result, more systematic comparisons between the modeling predictions with both experiments and MD simulation results is expected to improve the bubble bursting model in Xolotl in the future.« less

We investigate helium flux effects on helium transport and surface evolution in plasma-facing tungsten using molecular dynamics. The simulations span two orders of magnitude, from ITER-relevant levels to those more typical of simulations published to date. Simulation times of up to 2.5 µs (corresponding to actual fluences of m^-2) are achieved, revealing concerted bubble-bursting events that are responsible for significant and very sudden changes in surface morphology. The depth distribution of helium depends very strongly on helium flux: helium self-trapping becomes more probable near the surface at high flux, and a layer of near-surface bubbles forms. Helium retention prior tomore » the onset of bubble bursting is also substantially lower at low flux than it is at high flux. Surface features at low fluence are correlated with the positions of bubbles, but at high fluence, bubbles tend to coalesce, venting to the surface at one or more locations and leaving large interconnected cavities below the surface. Ruptured bubbles may serve as pathways deeper into the material, allowing helium to bypass the layer of near-surface bubbles and fill deeper, potentially much larger, bubbles that can produce more substantial surface features. Deeper bubbles also emit prismatic dislocation loops that can fill in cavities closer to the surface. Our results suggest that nearly all molecular dynamics simulations published to date are hampered by finite-size effects, and that helium flux is a very important parameter in determining the behavior of helium in plasma-facing components.« less

This work reports on the results of a systematic atomistic modeling study of small helium cluster behavior near tungsten symmetric tilt grain boundaries. This behavior was viewed qualitatively by molecular dynamics simulations and quantitatively by molecular statics simulations combined with elastic inclusion theory. The sink strength is used to describe the magnitude of the clusters' attraction to the grain boundary. We find that small helium clusters show impeded transport behavior relative to the bulk around all types of grain boundaries, including low-angle, high-angle, low-Sigma-value, and high-Sigma-value grain boundaries. Helium clusters tend to become trapped near, but usually not directly on,more » the grain boundary plane. Both the distance between the helium cluster and the grain boundary when the cluster first becomes immobilized and the sink strength are correlated with helium cluster size, grain boundary formation energy, grain boundary tilt angle, excess volume, and other aspects of grain boundary structure. We anticipate similar impeded transport behavior for other types of grain boundaries and in other metals, because helium is effectively insoluble in most materials and has a similar interstitial-based diffusion mechanism in most metals.« less