A FEM-MD combination method for silicon

A new method combining the finite element method (FEM) and the molecular dynamics (MD) for silicon is proposed. For simultaneous simulation, the patch model was used to exchange displacement information in both directions. A one-to-one correspondence of atoms and nodes is impossible for silicon lattice, therefore the atom was embedded in isoparametric element. The influence of internal displacement which is the additional displacement to the continuum one was taken into consideration. Martin's method was applied to calculate internal displacement and elastic constants. The verification model showed that the smooth transition of displacement and stress was realized in the boundary region of FEM and MD. These value showed good agreement with elastic solution.