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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Growth kinetic processes of AlN molecules on the Al-Polar surface of AlN
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Growth kinetic processes of AlN molecules on the Al-Polar surface of AlN

机译：AlN的Al-Polar表面上AlN分子的生长动力学过程

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We studied growth kinetic processes of AlN molecules on the Al-polar surface of AlN using ab initio and Monte Carlo simulations. Molecular processes were presented and analyzed during the nucleation, ripening, and coalescence stages. The results show that the nucleus number decreases as temperature rises due to the increasing diffusion of the molecules. By analyzing the growth time dependence of average cluster size, interface-limited Ostwald ripening is found to be the main ripening mechanism when the temperature is lower than 1773 K. As cluster-corner crossing diffusion is limited, the growth is fractal-like extension, and the coalescence is achieved through adhesion of clusters, leading to a generally continuous morphology with some vacancies and closure failures, which is in good agreement with our experimental results. Moreover, coverage/temperature kinetic phase diagrams under different deposition rates are presented (from 0.025 to 0.1 ML/s). Our finding suggests that a temperature higher than 1800 K is crucial for growth of an ideal atomic-scale Al-polar AlN surface.
机译：我们使用从头算和蒙特卡洛模拟研究了AlN分子在AlN的Al极性表面上的生长动力学过程。在成核，成熟和聚结阶段提出并分析了分子过程。结果表明，由于分子扩散的增加​​，核数随着温度的升高而降低。通过分析平均簇大小的生长时间依赖性，发现温度低于1773 K时，界面受限的奥斯特瓦尔德熟化是主要的熟化机制。由于簇角交叉扩散受到限制，其生长呈分形状扩展，聚结是通过团簇的粘附而实现的，从而导致总体上是连续的形态，并带有一些空位和闭合失败，这与我们的实验结果非常吻合。此外，给出了在不同沉积速率下（从0.025到0.1 ML / s）的覆盖率/温度动力学相图。我们的发现表明，高于1800 K的温度对于理想的原子级Al-极性AlN表面的生长至关重要。

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