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Multiscale Simulations of Complex Phenomena in Materials Physics
Efthimios Kaxiras
October 8, 1999

We will present recent work which attempts to establish links between the microscopic structure and dynamics of solids to the macroscopic phenomena observed under various conditions of external loading or growth. Examples will be drawn mostly from covalently bonded solids, where competition between brittle and ductile behavior is exhibited. First-principles or empirical methods are employed to describe the atomic scale structure and dynamics, while the connection to the large scale behavior is made through stochastic (kinetic Monte Carlo), finite-element (quasicontinuum), or phenomenological methods.

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