Publications

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This report describes the progress in fiscal year 2010 in developing the Waste Integrated Performance and Safety Codes (IPSC) in support of the U.S. Department of Energy (DOE) Office of Nuclear Energy Advanced Modeling and Simulation (NEAMS) Campaign. The goal of the Waste IPSC is to develop an integrated suite of computational modeling and simulation capabilities to quantitatively assess the long-term performance of waste forms in the engineered and geologic environments of a radioactive waste storage or disposal system. The Waste IPSC will provide this simulation capability (1) for a range of disposal concepts, waste form types, engineered repository designs, and geologic settings, (2) for a range of time scales and distances, (3) with appropriate consideration of the inherent uncertainties, and (4) in accordance with robust verification, validation, and software quality requirements. Waste IPSC activities in fiscal year 2010 focused on specifying a challenge problem to demonstrate proof of concept, developing a verification and validation plan, and performing an initial gap analyses to identify candidate codes and tools to support the development and integration of the Waste IPSC. The current Waste IPSC strategy is to acquire and integrate the necessary Waste IPSC capabilities wherever feasible, and develop only those capabilities that cannot be acquired or suitably integrated, verified, or validated. This year-end progress report documents the FY10 status of acquisition, development, and integration of thermal-hydrologic-chemical-mechanical (THCM) code capabilities, frameworks, and enabling tools and infrastructure.

The objective of the U.S. Department of Energy Office of Nuclear Energy Advanced Modeling and Simulation Waste Integrated Performance and Safety Codes (NEAMS Waste IPSC) is to provide an integrated suite of computational modeling and simulation (M&S) capabilities to quantitatively assess the long-term performance of waste forms in the engineered and geologic environments of a radioactive-waste storage facility or disposal repository. To meet this objective, NEAMS Waste IPSC M&S capabilities will be applied to challenging spatial domains, temporal domains, multiphysics couplings, and multiscale couplings. A strategic verification and validation (V&V) goal is to establish evidence-based metrics for the level of confidence in M&S codes and capabilities. Because it is economically impractical to apply the maximum V&V rigor to each and every M&S capability, M&S capabilities will be ranked for their impact on the performance assessments of various components of the repository systems. Those M&S capabilities with greater impact will require a greater level of confidence and a correspondingly greater investment in V&V. This report includes five major components: (1) a background summary of the NEAMS Waste IPSC to emphasize M&S challenges; (2) the conceptual foundation for verification, validation, and confidence assessment of NEAMS Waste IPSC M&S capabilities; (3) specifications for the planned verification, validation, and confidence-assessment practices; (4) specifications for the planned evidence information management system; and (5) a path forward for the incremental implementation of this V&V plan.

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Waste IPSC Objective is to develop an integrated suite of high performance computing capabilities to simulate radionuclide movement through the engineered components and geosphere of a radioactive waste storage or disposal system: (1) with robust thermal-hydrologic-chemical-mechanical (THCM) coupling; (2) for a range of disposal system alternatives (concepts, waste form types, engineered designs, geologic settings); (3) for long time scales and associated large uncertainties; (4) at multiple model fidelities (sub-continuum, high-fidelity continuum, PA); and (5) in accordance with V&V and software quality requirements. THCM Modeling collaborates with: (1) Other Waste IPSC activities: Sub-Continuum Processes (and FMM), Frameworks and Infrastructure (and VU, ECT, and CT); (2) Waste Form Campaign; (3) Used Fuel Disposition (UFD) Campaign; and (4) ASCEM.

This report describes the specification of a challenge problem and associated challenge milestones for the Waste Integrated Performance and Safety Codes (IPSC) supporting the U.S. Department of Energy (DOE) Office of Nuclear Energy Advanced Modeling and Simulation (NEAMS) Campaign. The NEAMS challenge problems are designed to demonstrate proof of concept and progress towards IPSC goals. The goal of the Waste IPSC is to develop an integrated suite of modeling and simulation capabilities to quantitatively assess the long-term performance of waste forms in the engineered and geologic environments of a radioactive waste storage or disposal system. The Waste IPSC will provide this simulation capability (1) for a range of disposal concepts, waste form types, engineered repository designs, and geologic settings, (2) for a range of time scales and distances, (3) with appropriate consideration of the inherent uncertainties, and (4) in accordance with robust verification, validation, and software quality requirements. To demonstrate proof of concept and progress towards these goals and requirements, a Waste IPSC challenge problem is specified that includes coupled thermal-hydrologic-chemical-mechanical (THCM) processes that describe (1) the degradation of a borosilicate glass waste form and the corresponding mobilization of radionuclides (i.e., the processes that produce the radionuclide source term), (2) the associated near-field physical and chemical environment for waste emplacement within a salt formation, and (3) radionuclide transport in the near field (i.e., through the engineered components - waste form, waste package, and backfill - and the immediately adjacent salt). The initial details of a set of challenge milestones that collectively comprise the full challenge problem are also specified.

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Geomechanical analyses have been performed to investigate potential mine interactions with wellbores that could occur in the Potash Enclave of Southeastern New Mexico. Two basic models were used in the study; (1) a global model that simulates the mechanics associated with mining and subsidence and (2) a wellbore model that examines the resulting interaction impacts on the wellbore casing. The first model is a 2D approximation of a potash mine using a plane strain idealization for mine depths of 304.8 m (1000 ft) and 609.6 m (2000 ft). A 3D wellbore model then considers the impact of bedding plane slippage across single and double cased wells cemented through the Salado formation. The wellbore model establishes allowable slippage to prevent casing yield.

Sandia National Laboratories (SNL) is a multi-program national laboratory in the business of national security, whose primary mission is nuclear weapons (NW). It is a prime contractor to the USDOE, operating under the NNSA and is one of the three NW national laboratories. It has a long history of involvement in the area of geomechanics, starting with the some of the earliest weapons tests at Nevada. Projects in which geomechanics support (in general) and computational geomechanics support (in particular) are at the forefront at Sandia, range from those associated with civilian programs to those in the defense programs. SNL has had significant involvement and participation in the Waste Isolation Pilot Plant (low-level defense nuclear waste), the Yucca Mountain Project (formerly proposed for commercial spent fuel and high-level nuclear waste), and the Strategic Petroleum Reserve (the nation's emergency petroleum store). In addition, numerous industrial partners seek-out our computational/geomechanics expertise, and there are efforts in compressed air and natural gas storage, as well as in CO{sub 2} Sequestration. Likewise, there have also been collaborative past efforts in the areas of compactable reservoir response, the response of salt structures associated with reservoirs, and basin modeling for the Oil & Gas industry. There are also efforts on the defense front, ranging from assessment of vulnerability of infrastructure to defeat of hardened targets, which require an understanding and application of computational geomechanics. Several examples from some of these areas will be described and discussed to give the audience a flavor of the type of work currently being performed at Sandia in the general area of geomechanics.

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An interdisciplinary team of scientists and engineers having broad expertise in materials processing and properties, materials characterization, and computational mechanics was assembled to develop science-based modeling/simulation technology to design and reproducibly manufacture high performance and reliable, complex microelectronics and microsystems. The team's efforts focused on defining and developing a science-based infrastructure to enable predictive compaction, sintering, stress, and thermomechanical modeling in ''real systems'', including: (1) developing techniques to and determining materials properties and constitutive behavior required for modeling; (2) developing new, improved/updated models and modeling capabilities, (3) ensuring that models are representative of the physical phenomena being simulated; and (4) assessing existing modeling capabilities to identify advances necessary to facilitate the practical application of Sandia's predictive modeling technology.

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The ease and ability to predict sintering shrinkage and densification with the Skorohod-Olevsky viscous sintering (SOVS) model within a finite-element (FE) code have been improved with the use of an Arrhenius-type viscosity function. The need for a better viscosity function was identified by evaluating SOVS model predictions made using a previously published polynomial viscosity function. Predictions made using the original, polynomial viscosity function do not accurately reflect experimentally observed sintering behavior. To more easily and better predict sintering behavior using FE simulations, a thermally activated viscosity function based on creep theory was used with the SOVS model. In comparison with the polynomial viscosity function, SOVS model predictions made using the Arrhenius-type viscosity function are more representative of experimentally observed viscosity and sintering behavior. Additionally, the effects of changes in heating rate on densification can easily be predicted with the Arrhenius-type viscosity function. Another attribute of the Arrhenius-type viscosity function is that it provides the potential to link different sintering models. For example, the apparent activation energy, Q, for densification used in the construction of the master sintering curve for a low-temperature cofire ceramic dielectric has been used as the apparent activation energy for material flow in the Arrhenius-type viscosity function to predict heating rate-dependent sintering behavior using the SOVS model.

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All ceramics and powder metals, including the ceramics components that Sandia uses in critical weapons components such as PZT voltage bars and current stacks, multi-layer ceramic MET's, ahmindmolybdenum & alumina cermets, and ZnO varistors, are manufactured by sintering. Sintering is a critical, possibly the most important, processing step during manufacturing of ceramics. The microstructural evolution, the macroscopic shrinkage, and shape distortions during sintering will control the engineering performance of the resulting ceramic component. Yet, modeling and prediction of sintering behavior is in its infancy, lagging far behind the other manufacturing models, such as powder synthesis and powder compaction models, and behind models that predict engineering properties and reliability. In this project, we developed a model that was capable of simulating microstructural evolution during sintering, providing constitutive equations for macroscale simulation of shrinkage and distortion during sintering. And we developed macroscale sintering simulation capability in JAS3D. The mesoscale model can simulate microstructural evolution in a complex powder compact of hundreds or even thousands of particles of arbitrary shape and size by 1. curvature-driven grain growth, 2. pore migration and coalescence by surface diffusion, 3. vacancy formation, grain boundary diffusion and annihilation. This model was validated by comparing predictions of the simulation to analytical predictions for simple geometries. The model was then used to simulate sintering in complex powder compacts. Sintering stress and materials viscous module were obtained from the simulations. These constitutive equations were then used by macroscopic simulations for simulating shrinkage and shape changes in FEM simulations. The continuum theory of sintering embodied in the constitutive description of Skorohod and Olevsky was combined with results from microstructure evolution simulations to model shrinkage and deformation during. The continuum portion is based on a finite element formulation that allows 3D components to be modeled using SNL's nonlinear large-deformation finite element code, JAS3D. This tool provides a capability to model sintering of complex three-dimensional components. The model was verified by comparing to simulations results published in the literature. The model was validated using experimental results from various laboratory experiments performed by Garino. In addition, the mesoscale simulations were used to study anisotropic shrinkage in aligned, elongated powder compacts. Anisotropic shrinkage occurred in all compacts with aligned, elongated particles. However, the direction of higher shrinkage was in some cases along the direction of elongation and in other cases in the perpendicular direction depending on the details of the powder compact. In compacts of simple-packed, mono-sized, elongated particles, shrinkage was higher in the direction of elongation. In compacts of close-packed, mono-sized, elongated particles and of elongated particles with a size and shape distribution, the shrinkage was lower in the direction of elongation. We also explored the concept of a sintering stress tensor rather than the traditional sintering stress scalar concept for the case of anisotropic shrinkage. A thermodynamic treatment of this is presented. A method to calculate the sintering stress tensor is also presented. A user-friendly code that can simulate microstructural evolution during sintering in 2D and in 3D was developed. This code can run on most UNIX platforms and has a motif-based GUI. The microstructural evolution is shown as the code is running and many of the microstructural features, such as grain size, pore size, the average grain boundary length (in 2D) and area (in 3D), etc. are measured and recorded as a function of time. The overall density as the function of time is also recorded.

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