Multiscale simulation from atomistic to continuum – coupling molecular dynamics (MD) with the material point method (MPM)

摘要: A new multiscale simulation approach is introduced that couples atomistic-scale simulations using molecular dynamics (MD) with continuum-scale the recently developed material point method (MPM). In MPM, continuum represented by a finite collection of points carrying all relevant physical characteristics, such as mass, acceleration, velocity, strain and stress. The use at level provides natural connection atoms in lattice atomistic scale. hierarchical mesh refinement technique MPM presented to scale down level, so fine are allowed directly couple MD. one-to-one correspondence MD used transition region non-local elastic theory assure compatibility between regions, seamless coupling can be accomplished. silicon single cry...