Publications

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This letter report presents a probabilistic performance assessment model to evaluate the probability of canister failure (through-wall penetration) by SCC. The model first assesses whether environmental conditions for SCC – the presence of an aqueous film – are present at canister weld locations (where tensile stresses are likely to occur) on the canister surface. Geometry-specific storage system thermal models and weather data sets representative of U.S. spent nuclear fuel (SNF) storage sites are implemented to evaluate location-specific canister surface temperature and relative humidity (RH). As the canister cools and aqueous conditions become possible, the occurrence of corrosion is evaluated. Corrosion is modeled as a two-step process: first, pitting is initiated, and the extent and depth of pitting is a function of the chloride surface load and the environmental conditions (temperature and RH). Second, as corrosion penetration increases, the pit eventually transitions to a SCC crack, with crack initiation becoming more likely with increasing pit depth. Once pits convert to cracks, a crack growth model is implemented. The SCC growth model includes rate dependencies on both temperature and crack tip stress intensity factor, and crack growth only occurs in time steps when aqueous conditions are predicted. The model suggests that SCC is likely to occur over potential SNF interim storage intervals; however, this result is based on many modeling assumptions. Sensitivity analyses provide information on the model assumptions and parameter values that have the greatest impact on predicted storage canister performance, and provide guidance for further research to reduce uncertainties.

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In this work, a crystal plasticity-finite element (CP-FE) model is used to investigate the effects of microstructural variability at a notch tip in tantalum single crystals and polycrystals. It is shown that at the macroscopic scale, the mechanical response of single crystals is sensitive to the crystallographic orientation while the response of polycrystals shows relatively small susceptibility to it. However, at the microscopic scale, the local stress and strain fields in the vicinity of the crack tip are completely determined by the local crystallographic orientation at the crack tip for both single and polycrystalline specimens with similar mechanical field distributions. Variability in the local metrics used (maximum von Mises stress and equivalent plastic strain at 3% deformation) for 100 different realizations of polycrystals fluctuates by up to a factor of 2-7 depending on the local crystallographic texture. Comparison with experimental data shows that the CP model captures variability in stress-strain response of polycrystals that can be attributed to the grain-scale microstructural variability. This work provides a convenient approach to investigate fluctuations in the mechanical behavior of polycrystalline materials induced by grain morphology and crystallographic orientations.

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Solute segregation to grain boundaries is considered by modeling solute atoms as misfitting inclusions within a disclination structural unit model describing the grain boundary structure and its intrinsic stress field. The solute distribution around grain boundaries is described through Fermi-Dirac statistics of site occupancy. The susceptibility of hydrogen segregation to symmetric tilt grain boundaries is discussed in terms of the misorientation angle, the defect type characteristics at the grain boundary, temperature, and the prescribed bulk hydrogen fraction of occupied sites. Through this formalism, it is found that hydrogen trapping on grain boundaries clearly correlates with the grain boundary structure (i.e. type of structural unit composing the grain boundary), and the associated grain boundary misorientation. Specifically, for symmetric tilt grain boundaries about the [0 0 1] axis, grain boundaries composed of both B and C structural units show a lower segregation susceptibility than other grain boundaries. A direct correlation between the segregation susceptibility and the intrinsic net defect density is provided through the Frank-Bilby formalism. Overall, the present formulation could prove to be a simple and useful model to identify classes of grain boundaries relevant to grain boundary engineering.

With the increasing interplay between experimental and computational approaches at multiple length scales, new research directions are emerging in materials science and computational mechanics. Such cooperative interactions find many applications in the development, characterization and design of complex material systems. This manuscript provides a broad and comprehensive overview of recent trends in which predictive modeling capabilities are developed in conjunction with experiments and advanced characterization to gain a greater insight into structure–property relationships and study various physical phenomena and mechanisms. The focus of this review is on the intersections of multiscale materials experiments and modeling relevant to the materials mechanics community. After a general discussion on the perspective from various communities, the article focuses on the latest experimental and theoretical opportunities. Emphasis is given to the role of experiments in multiscale models, including insights into how computations can be used as discovery tools for materials engineering, rather than to “simply” support experimental work. This is illustrated by examples from several application areas on structural materials. This manuscript ends with a discussion on some problems and open scientific questions that are being explored in order to advance this relatively new field of research.

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