Continuum boundary conditions for atomistic simulations

of energetic events

 

M.Moseler, C.Elsässer and P.Gumbsch

 

Abstract:

 

The exclusive atomistic description of energetic events like crack propagation or energetic particle solid interaction still exceeds the capacity of modern computing devices due to long ranged elastic interactions. We report on practical ways to circumvent this difficulty by embedding the atomistic zone into an  elastic continuum which is tailored to supply appropriate boundary conditions to the primary atomistic zone which is described by semi-empirical interaction potentials. When the energetic process drives the system to configurations far from equilibrium such classical force fields become unreliable. Therefore, the embedding of an O(N) tight binding zone into the classical force field region will be discussed.