Dynamic Fracture of Silicon: Concurrent Simulation of Quantum Electrons, Classical Atoms, and the Continuum Solid

Our understanding of materials phenomena is based on a hierarchy of physical descriptions spanning the space-time regimes of electrons, atoms, and matter and given by the theories of quantum mechanics, statistical mechanics, and continuum mechanics. The pioneering work of Clementi and co-workers provides a lucid example of the traditional approach to incorporating multiscale phenomena associated with these three mechanics. Using quantum mechanics, they evaluated the interactions of several water molecules. From this data base, they created an empirical potential for use in atomistic mechanics and evaluated the viscosity of water. From this computed viscosity, they performed a fluid-dynamics simulation to predict the tidal circulation in Buzzard's Bay. This is a powerful example of the sequential coupling of length and time scales: a series of calculations is used as input to the next rung up the length/time-scale ladder.