Publications

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We report our conclusions in support of the FY 2003 Science and Technology Milestone ST03-3.5. The goal of the milestone was to develop a research plan for expanding Sandia's capabilities in materials modeling and simulation. From inquiries and discussion with technical staff during FY 2003 we conclude that it is premature to formulate the envisioned coordinated research plan. The more appropriate goal is to develop a set of computational tools for making scale transitions and accumulate experience with applying these tools to real test cases so as to enable us to attack each new problem with higher confidence of success.

The purpose of microstructural control is to optimize materials properties. To that end, they have developed sophisticated and successful computational models of both microstructural evolution and mechanical response. However, coupling these models to quantitatively predict the properties of a given microstructure poses a challenge. This problem arises because most continuum response models, such as finite element, finite volume, or material point methods, do not incorporate a real length scale. Thus, two self-similar polycrystals have identical mechanical properties regardless of grain size, in conflict with theory and observations. In this project, they took a tiered risk approach to incorporate microstructure and its resultant length scales in mechanical response simulations. Techniques considered include low-risk, low-benefit methods, as well as higher-payoff, higher-risk methods. Methods studied include a constitutive response model with a local length-scale parameter, a power-law hardening rate gradient near grain boundaries, a local Voce hardening law, and strain-gradient polycrystal plasticity. These techniques were validated on a variety of systems for which theoretical analyses and/or experimental data exist. The results may be used to generate improved constitutive models that explicitly depend upon microstructure and to provide insight into microstructural deformation and failure processes. Furthermore, because mechanical state drives microstructural evolution, a strain-enhanced grain growth model was coupled with the mechanical response simulations. The coupled model predicts both properties as a function of microstructure and microstructural development as a function of processing conditions.

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Severe plastic deformation in an eutectic tin-lead alloy is studied by imposing fast bending at room temperature, in an attempt to examine the microstructural response in the absence of thermally activated diffusion processes. A change in microstructure due to this purely mechanically imposed load is observed: The tin-rich matrix phase appears to be extruded out of the narrow region between neighboring layers of the lead-rich phase and alterations in the colony structure occur. A micromechanism is proposed to rationalize the experimental observations. © 2001 Elsevier Science B.V. All rights reserved.

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This report summarizes materials issues associated with advanced micromachines development at Sandia. The intent of this report is to provide a perspective on the scope of the issues and suggest future technical directions, with a focus on computational materials science. Materials issues in surface micromachining (SMM), Lithographic-Galvanoformung-Abformung (LIGA: lithography, electrodeposition, and molding), and meso-machining technologies were identified. Each individual issue was assessed in four categories: degree of basic understanding; amount of existing experimental data capability of existing models; and, based on the perspective of component developers, the importance of the issue to be resolved. Three broad requirements for micromachines emerged from this process. They are: (1) tribological behavior, including stiction, friction, wear, and the use of surface treatments to control these, (2) mechanical behavior at microscale, including elasticity, plasticity, and the effect of microstructural features on mechanical strength, and (3) degradation of tribological and mechanical properties in normal (including aging), abnormal and hostile environments. Resolving all the identified critical issues requires a significant cooperative and complementary effort between computational and experimental programs. The breadth of this work is greater than any single program is likely to support. This report should serve as a guide to plan micromachines development at Sandia.

Computational materials simulations have traditionally focused on individual phenomena: grain growth, crack propagation, plastic flow, etc. However, real materials behavior results from a complex interplay between phenomena. In this project, the authors explored methods for coupling mesoscale simulations of microstructural evolution and micromechanical response. In one case, massively parallel (MP) simulations for grain evolution and microcracking in alumina stronglink materials were dynamically coupled. In the other, codes for domain coarsening and plastic deformation in CuSi braze alloys were iteratively linked. this program provided the first comparison of two promising ways to integrate mesoscale computer codes. Coupled microstructural/micromechanical codes were applied to experimentally observed microstructures for the first time. In addition to the coupled codes, this project developed a suite of new computational capabilities (PARGRAIN, GLAD, OOF, MPM, polycrystal plasticity, front tracking). The problem of plasticity length scale in continuum calculations was recognized and a solution strategy was developed. The simulations were experimentally validated on stockpile materials.