KDI: Multiscale Modeling of Defects in Solids

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9873214SethnaThe deformation and failure of solids - such as metals and metallic alloys used in a wide variety of engineering applications - involve the formation and evolution of complex defect structures on a hierarchy of length scales. For example, as an airplane wing is buffeted by turbulence during flight, complicated changes happen to the internal structure of the metal which can lead - in the absence of inspection and maintenance - to its failure. How the atoms in the metal form defect lines (called dislocations), how the dislocations form into larger tangles and arrays, how the tangles form small gaps or voids, how the tangles and voids lead to the formation of microscopic cracks, and how these grow to break the wing: These form the topic of the proposed research under the NSF KDI initiative. The multidisciplinary research team will exploit ever-increasing computing power to explicitly model the defect dynamics at each scale. The team will exploit novel software techniques to link supercomputer simulations with visualization utilities and a suite of analysis tools. The assembly of these tools will form the Digital Material: a virtual laboratory to explore and develop new and elegant theories and models of defect dynamics which combine insights from many disciplines, and to test and validate those models over a wide range of length scales. The team will exploit emerging internet-based collaboration and control tools not only to expedite its own internal multidisciplinary collaborative research, but also to help lead and participate in collaborative efforts worldwide by developing and sharing open, general purpose, software components.%%%The ability to better understand and model materials will drive economic and technological advances in the next century, in fields including heavy industry, transportation, advanced materials design, and microelectronics. In particular, the manner in which materials deform, deteriorate and ultimately fail is a decades-old problem which is the focus of this research project. The investigators, with the support of the NSF KDI initiative, will use powerful computers, new theoretical ideas and methods, the World Wide Web and other emerging technologies to change the way that materials are modeled. Combining new tools will enable the investigators to develop fundamental new insights, which are at once intellectually exciting and technologically important.***