MPM/MD handshaking method for multiscale simulation and its application to high energy cluster impacts

摘要: Abstract We propose a new multiscale simulation method which seamlessly combines the conventional molecular dynamics (MD) with continuum mechanics formulated under material point (MPM). In MPM, modified interpolation shape functions are adopted to reduce artificial forces on hierarchical background grids. The is validated using examples of step-like wave and packet propagations within bar. applicable several kinds potentials including Lennard–Jones, EAM bonding-angle related potential for silicon. Examples high energy Cu–Cu Si–Si cluster impacts presented. evolution displaced atoms found depend underlying lattice structures. For case impacts, stacking faults play an important role. atoms, visualized in “local crystalline order”, propagate anisotropic manner. This implies anisotropy transformation process through multi-interactions among surface atoms.