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采用分子动力学方法和混合的紧束缚势模拟了Cu在Cu(100)表面外延生长过程的初始阶段.重点研究低温条件下外延表面原子的瞬时扩散机制.对瞬时扩散运动进行分类检验,并定量报道了各类瞬时扩散过程在低温条件下的相对发生比例.由此得知:轰击引起的级联扩散机制对外延表面原子的扩散活性起重要作用.同时在模拟中还观察到了温度低至100K时的衍射强度振荡,显示了该成膜初始阶段是一个以原子层为尺度的准逐层生长过程.
Molecule dynamics and mixed tight binding were used to simulate the initial stage of Cu epitaxial growth on Cu (100) surface, focusing on the transient diffusion mechanism of epitaxial surface atoms at low temperature.The classification of instantaneous diffusion motion was carried out and the quantitative The relative proportions of all kinds of instantaneous diffusion processes at low temperature are reported, and it is found that the cascade diffusion mechanism caused by bombardment plays an important role in the diffusion activity of epitaxial surface atoms, and the temperature as low as 100K When the diffraction intensity oscillation, shows that the initial stage of the film is a atomic layer as the standard quasi-layer growth process.