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通过静态计算和分子动力学方法 ,系统地研究了吸附原子在金属fcc( 10 0 )表面的自扩散现象 ,所采用的模型势是一系列由原子嵌入方法 (EAM )得到的。结果表明金属fcc( 10 0 )表面可分为三种不同的类型 ,即硬、中性和软。而且发现在大多数表面 ,如硬的和许多中性表面的简单交换机制都是通过“应力产生和释放”的模型 ,而不是以前所认为“合作运动”模型 ,只有在软表面“合作运动”模型才变得重要。另外 ,在软表面上还观察到了另一种形式的复杂交换机制 ,它不同于“应力产生和释放”模型基础上的复杂交换机制。
The self-diffusion phenomenon of adsorbed atoms on the surface of fcc (10 0) metal has been studied systematically by means of static calculation and molecular dynamics. The model potentials used are obtained by a series of atomic embedding methods (EAM). The results show that the metal fcc (10 0) surfaces can be divided into three different types, namely hard, neutral and soft. And it was found that the simple exchange mechanism on most surfaces, such as hard and many neutral surfaces, is through a model of “stress generation and release” rather than what was previously considered a “cooperative movement” model, only on a soft surface “cooperative movement” The model becomes important. In addition, another form of complex exchange mechanism is observed on the soft surface, which is different from the complex exchange mechanism based on the “stress generation and release” model.