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采用嵌入原子方法的原子间相互作用势,利用准静态分子动力学模拟研究了Cu原子在Cu(001)表面吸附所导致的基体晶格畸变以及对其附近的另一个吸附原子自扩散行为的影响.研究结果表明,吸附原子的存在可以导致多达10层的Cu基体晶格产生畸变.两个吸附原子所产生的晶格畸变应力场之间的相互作用,可以导致吸附原子运动活性的增加.通过比较同一路径上往返跳跃扩散势垒的差异发现,在原子间相互作用势的有效距离之外,两个吸附原子的扩散行为可以认为是存在晶格畸变应力场相互作用的两个独立吸附原子的扩散;在原子间相互作用势的有效距离之内,两个吸附原子的扩散行为则应该看成是处于不同暂稳态的二聚体(addimer)的扩散.
By using the intermolecular interaction potential of the embedded atomic method, the quasi-static molecular dynamics simulation is used to study the lattice distortion of Cu atoms on the Cu (001) surface and the effect on the self-diffusion of another adsorbed atom nearby The results show that the existence of adsorbed atoms can lead to the distortion of the crystal lattice of up to 10 layers of Cu matrix.The interaction between the distorted stress fields caused by the two adsorbed atoms can lead to the increase of the kinetic activity of the adsorbed atoms. By comparing the differences of the back-to-back hopping diffusion barriers on the same path, we find that the diffusion behavior of the two adsorbed atoms can be considered as two independent adsorbed atoms with the interaction of the lattice distortion stress field in addition to the effective distance of the interatomic potential. Diffusion of two adsorbed atoms within the effective distance of the interatomic potential should be considered as the diffusion of different addmers in different metastable states.