分子動力学法と表面応力および表面弾性率を考慮した弾性解析による表面に段差を有する異方性半無限体の変形解析

抄録

In the present paper, surface Green function on a half-surface in cubic crystals are derived on the basis of the theory of elasticity. Surface stresses distribute uniformly on a flat and clean surface, although they will vary on the surface with a step due to the existence of step. Boundary condition taking into account surface stresses and surface rigidity is applied to the free surface. Normal stress, which is proportional to the curvature of surface, is added to the boundary condition in the normal direction to the surface. Surface rigidity is incorporated into the boundary condition in the tangential direction. Furthermore, a surface Green function for the surface [001] with a step is derived explicitly under the boundary condition and is used for calculating the displacements near the surface. Surface Green function is applied for determining the strength for surface tractions and dipole forces through a comparison of the theory and MD. Displacements in the theory of elasticity considering surface stresses and surface rigidity are well agreed with those in MD.