シリコンのFEM-MD結合手法

概要

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A new method combining the finite element method (FEM) and the molecular dynamics (MD) for silicon's complicated diamond-like structure 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 an isoparametric element. The influence of internal displacement which is the additional displacement to the continum one was taken into consideration. Martin's method was applied to calculate internal displacement and elastic constants. The conjugate gradient method was used for MD and the Newton-Raphson method was used for FEM to fine stable state efficiently, and the acceleration condition was set to raise convergence. 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.
一般社団法人日本機械学会の論文
1999-10-25