A review of structural materials choices under irradiation in fusion environments is presented. Results on the neutron source term and the intensities in the structural materials as a function of pulse time, energy, and protection is given. The role of multiscale modeling for understanding the basic physics in irradiated materials is explained, and simulations of metals under pulse irradiation and SiC are reported.

Metallization is the back end of the integrated-circuit (IC) fabrication process where the transistor interconnections are formed. Figure 1 shows the metallized part of a static random-access memory chip. Metal lines for electrical connections (Al and Cu) in Si devices are deposited as blanket films and then etched or polished away to define the conducting lines.

The pulsed nature of the irradiation and the high neutron dose are the critical factors in an Inertial Fusion Energy reactor (IFE). The damage that structural materials suffer under these extremes conditions require a careful study and assessment. The goal of our work is to simulate, trough the multiscale modelling approach, the damage accumulation in μ-Fe under conditions relevant to a IFE Reactor. We discuss how the pulse frequency, 1 Hz, 10 Hz, and the dose rate of 10 ⊏2 and 10 ⊏1 dpa/s affect the damage production and accumulation. Results of the damage that this demanding environment can produce on a protected first structural exposed to 150 keV average recoil ion will be presented. A further comparison it has been made with the damage produced by a continuous irradiation at similar average dose.

Advances in computational capability and modeling techniques, as well as improvements in experimental characterization methods offer the possibility of directly comparing modeling and experiment investigations of irradiation effects in metals. As part of a collaboration among the Instituto de Fusión Nuclear (DENIM), Lawrence Livermore National Laboratory (LLNL) and CIEMAT, single and polycrystalline α-Fe samples have been irradiated with 150 keV Fe- ions to doses up to several dpa. The irradiated microstructure is to be examined with both transmission electron microscopy (TEM) and positron annihilation spectroscopy (PAS). Concurrently, we have modeled the damage accumulation in Fe under these irradiation conditions using a combination of molecular dynamics (MD) and kinetic Monte Carlo (KMC). We aim to make direct comparison between the simulation results and the experiments by simulating TEM images and estimating positron lifetimes for the predicted microstructures. While the identity of the matrix defect features cannot be determined from TEM observations alone, we propose that both large self-interstitial loops, trapped at impurities within the material, and small, spherical nanovoids form.

The mechanisms of dislocation-defect interactions are of practical importance for developing quantitative structure-property relationships, mechanistic understanding of plastic flow localization and predictive models of mechanical behavior in metals under irradiation. In copper and other face centered cubic metals, high-energy particle irradiation produces hardening and shear localization. Post-irradiation microstructural examination in Cu reveals that irradiation has produced a high number density of nanometer sized stacking fault tetrahedra. Thus, the resultant irradiation hardening and shear localization is commonly attributed to the interaction between stacking fault tetrahedra and mobile dislocations, although the mechanism of this interaction is unknown. In this work, we present a comprehensive molecular dynamics simulation study that characterizes the interaction and fate of moving dislocations with stacking fault tetrahedra in Cu using an EAM interatomic potential. This work is intended to produce atomistic input into dislocation dynamics simulations of plastic flow localization in irradiated materials.

{311) defects and dislocation loops are formed after ion-implantation and annealing of a silicon wafer. Recent Transmission Electron Microscopy studies by Li and Jones have shown that sub-threshold dislocation loops nucleate from {311} defects. In our study, the conjugate gradient method with the Stillinger Weber potential is used to relax different configurations such as {311} defects with a maximum of five chains and perfect dislocation loops. From the formation energies thus obtained we find that there is an optimal width for each length of the {311} defects. Moreover the relative stability of {311}s and loops is studied as a function of defect size. We observe that at very small sizes the perfect loops are more stable than the {311}s. This may provide an explanation for the experimental observation by Robertson et al that, in an annealing study of end of range damage of amorphized samples, 45% of the loops had nucleated in the first 10 minutes of anneal. Out of these 25% of the loops could not have nucleated by unfaulting of {311}s. We propose that homogeneous nucleation, as against unfaulting of the {311}s, could be the source of these sub-microscopic loops.

Molecular dynamics computer simulation of nanocrystalline Ni and Cu with mean grain sizes ranging from 5 to 20 nm show that grain boundaries in nanocrystalline metals have structures similar to most grain boundaries found in conventional polycrystalline materials. Moreover, the excess enthalpy density in grain boundaries and triple junctions appears to be independent of grain in both, computer generated and experimental measured samples. Simulations of deformation under constant uniaxial stress demonstrate a change in deformation mechanism as function of grain size: at the smallest grain sizes all deformation is accommodated in the grain boundaries, at higher grain sizes, intragrain deformation is observed

Neutron hardening and embrittlement of pressure vessel steels is due to a high density of nanometer scale features, including Cu-rich precipitates which form as a result of radiation enhanced diffusion. High-energy displacement cascades generate large numbers of both isolated point defects and clusters of vacancies and interstitials. The subsequent clustering, diffusion and ultimate annihilation of primary damage is inherently coupled with solute transport and hence, the overall chemical and microstructural evolutions under irradiation. In this work, we present atomistic simulation results, based on many-body interatomic potentials, of the migration of vacancies, solute and self-interstitial atoms (SIA) in pure Fe and binary Fe-0.9 and 1.0 at.% Cu alloys. Cu diffusion occurs by a vacancy mechanism and the calculated Cu diffusivity is in good agreement with experimental data. Strain field interactions between the oversized substitutional Cu solute atoms and SIA and SIA clusters are predominantly repulsive and result in both a decreased activation energy and diffusion pre-factor for SIA and small (N <5) SIA cluster migration, which occurs by three-dimensional motion. The Cu appears to enhance the re- orientation of the SIA clusters to different <111> directions, as well as the transition from <110> to mobile <111> configurations. The migration behavior of larger SIA clusters, which undergo only one-dimensional diffusion during molecular dynamics timescales, is largely unaffected by the Fe-Cu alloy, although SIA clusters are effectively repelled by coherent Cu precipitates.

It has long been noticed that the effect of Cu solute atoms is important for the microstructural evolution of ferritic pressure vessel steels under neutron irradiation conditions. Despite the low concentration of Cu in steel, Cu precipitates form inside the α-Fe surrounding matrix and by impeding free dislocation motion considerably contribute to the hardening of the material. It has been suggested that Cu-rich clusters and combined Cu solute atoms-defect clusters that may act as initiating structures of further precipitates nucleate during annealing of displacement cascades. In order to assess the importance of the different mechanisms taking place during collision events in the formation and later evolution of these structures, a detailed Molecular Dynamics (MD) analysis of displacement cascades in a Fe-1.3% at. Cu binary alloy has been carried out. Cascade energies ranging from 1 to 20 keV have been simulated at temperatures of 100 and 600 K using the MDCASK code, in which the Ackland-Finnis-Sinclair many-body interatomic potential has been implemented. The behaviour of metastable Cu selfinterstitial atoms (SIAs) in the form of mixed Fe-Cu features is studied as well as their impact on the resulting defect structures. It is observed that above 300 K generated Cu SIAs undergo recombination with no substantial effect on the after-cascade microstructure while at 100 K Cu SIAs remain sessile and exhibit a considerable binding to interstitial and vacancy clusters. Finally, the effect that the production of vacancies via collision cascades may have on the self diffusion of Cu solute atoms is quantitatively addressed by means of determining diffusion coefficients for Cu atoms under different microstructural conditions.

We present three dimensional lattice Monte Carlo simulations of sputter deposition onto inclined surfaces. For this purpose, we use a model of an fcc material and we vary the substrate inclination, the texture, and the atomic mobility. In this way we can examine different conditions and mechanisms involved in depositing barrier layer and interconnect films. We obtain results on the density and the roughness of the films. We find that the film texture has dramatic effects on the film density and smoothness. Surprisingly, we find that the surface diffusion coefficients may not be critical parameters; changes in the coefficients by several orders of magnitude may cause only a small change in the film morphology when depositing onto non-wetting substrates.

This review provides a comprehensive evaluation of the state-of-knowledge of radiation effects in crystalline ceramics that may be used for the immobilization of high-level nuclear waste and plutonium. The current understanding of radiation damage processes, defect generation, microstructure development, theoretical methods, and experimental methods are reviewed. Fundamental scientific and technological issues that offer opportunities for research are identified. The most important issue is the need for an understanding of the radiation-induced structural changes at the atomic, microscopic, and macroscopic levels, and the effect of these changes on the release rates of radionuclides during corrosion.

We have developed a kinetic Monte Carlo (kMC) simulator that links atomic migration and binding energies determined primarily from first principles calculations to macroscopic phenomena and laboratory time scales. Input for the kMC simulation is obtained from a combination of ab initio planewave pseudopotential calculations, molecular dynamics simulations, and experimental data. The simulator is validated against an extensive series of experimental studies of the diffusion of B spikes in self-implanted Si. The implant energy, dose, and dose rate, as well as the detailed thermal history of the sample, are included. Good agreement is obtained with the experimental data for temperatures between 750 and 950°C and times from 15 to 255 s. At 1050°C we predict too little diffusion after 105 s compared to experiment: apparently, some mechanism which is not adequately represented by our model becomes important at this temperature. Below 1050°C, the kMC simulation produces a complete description over macroscopic time scales of the atomic level diffusion and defect reaction phenomena that operate during the anneals. This simulator provides a practical method for predicting technologically interesting phenomena, such as transient enhanced diffusion of B, over a wide range of conditions, using energetics determined from first-principles approaches.

In order to describe the long term evolution of the defects produced by a displacement cascade, Molecular dynamics (MD) and Kinetic Monte Carlo (KMC) methods are employed. Using an empirical Ni interatomic potential in MD, the damage resulting from primary knock-on atom (PKA) energies up to 30 keV has been simulated. The annealing kinetics and the fraction of freely migrating defects (FMD) are determined for each single displacement cascade, by a KMC code which is based on a set of parameters extracted mainly from MD simulations. It allows an atomistic study of the evolution of the initial damage over a time scale up to lOOs and the determination of the fraction of the defects that escape the KMC box, compared to those obtained by MD, as function of temperature and PKA energy. It has been found that this fraction depends strongly on the temperature but reaches a saturation value above stage V.

We discuss simulators of the deposition of metal films onto substrates containing vias and trenches. Our Monte Carlo simulations of Al are based on extensive first-principles and molecular dynamics (MD) data for atomic-level energetics and transport rates. We find that surface mobilities are highly anisotropic, and that this has a pronounced influence on film morphology. We have investigated the effects of faceting and grain boundary grooving on step coverage, together with the variation of morphology with deposition rate, temperature, and length scale. Mass transport across low index facets is extremely slow near equilibrium, and this can inhibit the smoothening of surfaces and the elimination of depressions during annealing. The MC model also predicts grain structures during polycrystalline film formation, and the generation of preferred crystallographic orientations (texture). We present MC simulations for a range of conditions, and provide comparisons with experiments on the sputter deposition of Al and TiN films. Results from the MC model are being incorporated into a continuum model based on level-set methods, and we expect that this will form the basis for a simulator that can efficiently explore a wide range of conditions.

Molecular Dynamics (MD) simulations of neutron damage in β-SiC have been performed using a modified version of the Tersoff potential. The Threshold Displacement Energy (TDE) for Si and C atoms at 300 K has been determined along directions [001], [110], [111] and [ 1 1 1 ]. The existence of recombination barriers, which allow the formation of metastable, temperature-sensitive defects even below the threshold, has been observed. Displacement cascades produced by both C- and Si-recoils of energies spanning from 0.5 keV up to, respectively, 5 keV and 8 keV have also been simulated at 300 K and 1300 K. Their analysis, together with the analysis of damage accumulation (∼3.4×10-3 DPA) at 1300 K, reveals that the two sub-lattices exhibit opposite responses to irradiation: whereas only a little damage is produced on the “ductile” Si sub-lattice, many point-defects accumulate on the much more “fragile” C sub-lattice. A preliminary study of the nature and clustering tendency of these defects is performed. The possibility of disorder-induced amorphization is considered and the preliminary result is that no amorphization takes place at the dose and temperature simulated.

The process of defect formation and the threshold energies for Si and C displacements along various crystallographic directions in cubic silicon carbide (β-SiC) have been examined using molecular dynamics simulations. A combination of Tersoff and first-principles potentials was used to model the inter-atomic interactions. The lowest threshold energies for C and Si displacements were found to be 28 and 36 eV, respectively. These displacement threshold energies show excellent agreement with the results of recent first-principles calculations in SiC and with experimental observations. Simulation of a 10 keV Si cascade yielded values of about 0.1 ps for the cascade lifetime and about 3.5 for the ratio of the number of surviving C defects to Si defects. Anti-site defects were found on both Si and C sublattices. These defects may play an important role in the amorphization of SiC by energetic particle irradiation.

We study the mechanisms of damage production during ion irradiation using molecular dynamics simulations of 400 eV -10 keV collision cascades in four different materials. The materials Al, Si, Cu and Ge are contrasted to each other with respect to the mass, melting temperature and crystal structure. The results show that the crystal structure clearly has the strongest effect on the nature of the damage produced, and elucidate how the open crystal structure affects the nature of defects produced in silicon.

We critically readdress the problem of vacancy clustering in silicon by perform large-scale tight-binding molecular dynamics simulations. We also compare the results of this quantum-mechanical approach to the widely used model-potential molecular dynamics scheme based on the Tersoff and Stillinger-Weber interatomic potentials.

We use a kinetic Monte Carlo model to simulate the implantation of low energy Boron in Silicon, from 0.5 to 1 keV, at high doses, 1015 ions/cm2. The damage produced by each ion is calculated using UT-Marlowe, based on a binary collision approximation. During implantation at room temperature,, silicon self-interstitials, vacancies and boron interstitials are allowed to migrate and interact. The diffusion kinetics of these defects and dopants has been obtained by ab initio calculations as well as Stillinger Weber molecular dynamics. Clustering of both self-interstitials, vacancies and boron atoms is included. We also model the diffusion of the implanted dopants after a high temperature annealing in order to understand the transient enhanced diffusion (TED) phenomenon. We observe two different stages of TED During the first stage vacancies are present in the lattice together with interstitials and the diffusion enhancement is small. The second stage starts after all the vacancies disappear and gives rise to most of the final TED.

Monte Carlo simulations of physical and chemical vapor deposition are used to study roughening kinetics of films that grow by nucleation and coalescence of clusters. The effects of interlayer transport, preferential dissociation of molecular precursors and energetic differences between the clusters and the substrate are examined.