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在考虑到固体表面原子间的键能不同于内部原子键能的基础上,建立起驰豫的固体——流体界面模型。采用该模型借助蒙特卡罗方法模拟了固体——流体界面的平衡结构。发现,与常规刚性表面相比,驰豫界面比较粗糙。其粗糙度随驰豫系数的增大而增加。这与平均场理论相一致。
Based on the assumption that the bond energy between the atoms of the solid surface is different from the bond energy of the internal atoms, a relaxed solid-fluid interface model is established. The model is used to simulate the equilibrium structure of the solid-fluid interface with Monte Carlo method. It is found that the relaxation interface is rough compared to the conventional rigid surface. The roughness increases with the increase of relaxation coefficient. This is consistent with the average field theory.