Abstract A 2D approximant lattice model has been developed for Monte Carlo simulation of amorphous film growth via physical vapor deposition at low temperature. The model allows for structural randomness of the deposited film by introducing a distribution of bond angle and bond length for the bond between incoming and substrate atoms, and it reduces the computational cost by discretizing the simulation domain into lattice points. The model has been tested by investigating the effects of bond angle and bond length ranges and surface relaxation distance on microstructure and roughness evolution of the deposited film. Simulation results show that the increase in bond-angle and bond-length ranges increases the amorphousness of the deposited film, as expected, while surface relaxation distance mainly affects the film density and growth exponent β : the film density increases while β decreases with increasing surface relaxation distance. The advantage of this model is in its ability to model the deposition of both crystalline and amorphous structures in one framework. In addition, its flexibility allows for the incorporation of other growth-process details such as surface diffusion, which may be crucial, depending on the material and the process, as well as extension to 3D for investigating and controlling interfacial roughness in realistic multilayered systems.

中文翻译：

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2D 近似晶格模型：模拟非晶膜沉积的框架

摘要 已经开发了一种二维近似晶格模型，用于在低温下通过物理气相沉积对非晶膜生长进行蒙特卡罗模拟。该模型通过为传入原子和衬底原子之间的键引入键角和键长的分布，允许沉积膜的结构随机性，并通过将模拟域离散为晶格点来降低计算成本。通过研究键角和键长范围以及表面弛豫距离对沉积膜的微观结构和粗糙度演变的影响，对该模型进行了测试。模拟结果表明，如预期的那样，键角和键长范围的增加会增加沉积薄膜的非晶性，而表面弛豫距离主要影响薄膜密度和生长指数 β ：随着表面弛豫距离的增加，薄膜密度增加而 β 减小。该模型的优势在于它能够在一个框架中模拟结晶和非晶结构的沉积。此外，它的灵活性允许结合其他生长过程细节，例如表面扩散，这可能是至关重要的，这取决于材料和工艺，以及扩展到 3D，用于调查和控制现实多层系统中的界面粗糙度。