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中国物理学会期刊

Cu(111)三维表面岛对表面原子扩散影响的分子动力学研究

CSTR: 32037.14.aps.54.5797

Study on the influence of three-dimensional Cu(111) islands on the diffusion of adatom by molecular dynamics simulation

CSTR: 32037.14.aps.54.5797
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  • 采用嵌入原子方法的原子间相互作用势,利用分子动力学方法计算了同质外延生长中不同层数的三维Cu(111)表面岛上表面原子扩散激活能,分析了三维表面岛的层数对表面原子交换扩散和跳跃扩散势垒的影响. 研究结果表明,二维Enrilich-Schwoebel(ES)势垒小于三维ES势垒,且三维ES势垒不随表面岛层数的增加而显著变化. 对于侧向表面为(100)的表面岛,表面原子沿〈011〉方向上的扩散行为,随表面岛层数增加而逐渐变化;在表面岛层数达到3层时,扩散路径上的势垒变化趋于稳定,表面原子扩散以下坡扩散为主. 对于侧面取向为(111)的表面岛,当表面岛层数大于3层后,开始呈现上坡扩散的可能.

     

    The adatom diffusion barriers on homoepitaxial three-dimensional (3D) Cu(111) islands with different numbers of monolayers have been studied by using molecular dynamics simulation combined with a molecular statics method. The parameter of atomic interaction potentials, which has been introduced in the embedded atom method, was applied in the simulation. The influence of 3D islands with different numbers of monolayers on the hopping diffusion and the exchange diffusion has been discussed in the paper. The results show that the two-dimensional (2D) Enrilich-Schwoebel (ES) barriers are lower than the 3D-ES barriers and the 3D-ES barrier is independent of the atomic layers in 3D islands. For the 3D island with (100) side-facet, the adatom diffusion along 〈011〉 will be affected by the number of monolayers in the 3D island. The adatom diffusion on the 3D islands is dominated by downward diffusion mechanism. For the 3D islands with the (111) side-facet, however, upward diffusion on the 3D islands is possible.

     

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