Kinetic Monte Carlo simulations of stress and morphology evolution in polycrystalline thin films
Kinetic Monte Carlo simulations of stress and morphology evolution in polycrystalline thin films
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DOI：
10.1063/1.5085313
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发表时间：
2019-03-21
影响因子：
3.2
通讯作者：
Bower, Allan F.
中科院分区：
文献类型：
--
作者：
Chason, Eric;Bower, Allan F.
动力学蒙特卡罗模拟已用于模拟多晶薄膜中的形态和应力的演变。通过考虑薄膜生长时晶界处发生的过程，将应力纳入模拟中，与分析模型所用的方式相同。通过假设晶界可以充当表面原子的汇和源来模拟晶粒的一部分；扩散进出边界的相对速率取决于表面动力学和应力。这种方法可以研究薄膜生长动力学、表面形态演化和应力之间的复杂相互作用。对于不断下降的生长速率，生长模式从以新团簇成核为主转变为阶梯流。这会影响进入晶界的原子通量，并使相应的应力更具压缩性。还研究了生长中断和层间扩散势垒的影响。由 AIP Publishing 许可发布。
Kinetic Monte Carlo simulations have been used to model the evolution of the morphology and the stress in a polycrystalline film. Stress is incorporated into the simulation by considering the processes that occur at the grain boundary as the film grows, in the same way that has been used for analytical models. A section of a grain is simulated by assuming the grain boundary can act as a sink and a source for atoms on the surface; the relative rates of diffusion into and out of the boundary depend on the surface kinetics and the stress. This approach allows the complex interaction between the film growth kinetics, surface morphology evolution, and stress to be investigated. For a decreasing growth rate, the growth mode changes from being dominated by nucleation of new clusters to step-flow. This affects the flux of atoms into the grain boundary and makes the corresponding stress more compressive. The effect of growth interrupts and a barrier to interlayer diffusion are also investigated. Published under license by AIP Publishing.