用分子动力学方法研究Ag(001)表面吸附原子的自扩散现象

用分子动力学方法研究了单个吸附原子在Ａｇ（００１）表面的自扩散现象，其中相互作用势采用了更适合于表面特性的表面嵌入势（ＳＥＡＭ势）．观察到了丰富的扩散机制，包括简单交换机制、复杂交换机制、跳跃机制及一种新的渡越机制．提出了复杂交换机制的另一种竞争交换模型．对所有扩散机制的统计结果表明，吸附原子与表面原子间的交换扩散占主导．另外，由吸附原子扩散的Ａｒｒｈｅｎｉｕｓ行为及能量弛豫方法计算得到了简单交换机制的激活能为０.３９ｅＶ，它小于跳跃机制的激活能０.４７ｅＶ．关键词：

A MOLECULAR DYNAMICS STUDY OF SELF-DIFFUSION ON Ag(100) SURFACE

Self-diffusion of Ag/Ag (100) is investigated by molecular dynamics with the semiempirical surface-embedded-atom method (SEAM) potential. Many diffusion mechanisms, such as hopping, simple exchange, complicated exchange and a new mechanism named multiple-hopping are observed. Another model for explaining the complicated exchange mechanism is given. From Arrhenius- behavior of the adatom and the statistical results, we obtain the active energies for simple- exchange and hopping mechanisms respectively, they are 0.39 and 0.47eV.