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首页> 外文期刊>Crystal growth & design >Differences between ultrananocrystalline and nanocrystalline diamond growth: Theoretical investigation of C_xH_y species at diamond step edges
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Differences between ultrananocrystalline and nanocrystalline diamond growth: Theoretical investigation of C_xH_y species at diamond step edges

机译：超纳米晶体和纳米晶体金刚石生长之间的差异：金刚石台阶边缘C_xH_y物种的理论研究

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摘要

The behavior of hydrocarbon species at step edges of diamond terraces is investigated by means of combined molecular dynamics-Metropolis Monte Carlo simulations. The results show that the formation of ballas-like diamond films (like UNCD) and well-faceted diamond films (like NCD) can be related to the gas phase concentrations of C_xH_y in a new manner: Species that have high concentrations above the growing UNCD films suppress the extension of step edges through defect formation. The species that are present above the growing NCD film, however, enhance the extension of diamond terraces, which is believed to result in well-faceted diamond films. Furthermore, it is shown that, during UNCD growth, C_xH_y species with x ≥ 2 play an important role, in contrast to the currently adopted CVD diamond growth mechanism. Finally, the probabilities for the extension of the diamond (100) terrace are much higher than those for the diamond (111) terrace, which is in full agreement with the experimental observation that diamond (100) facets are more favored than diamond (111) facets during CVD diamond growth.
机译：通过结合分子动力学-Metropolis蒙特卡洛模拟研究了金刚石台阶阶跃边缘处的烃类行为。结果表明，形成巴拉斯状金刚石膜（如UNCD）和面晶良好的金刚石膜（如NCD）可能以新的方式与C_xH_y的气相浓度有关：浓度高于生长的UNCD的物种薄膜通过形成缺陷来抑制台阶边缘的延伸。但是，存在于正在生长的NCD膜上方的物种会增强钻石台阶的延伸，据信这会导致切面好的金刚石膜。此外，与目前采用的CVD金刚石生长机制相比，在UNCD生长期间，x≥2的C_xH_y物种起着重要作用。最后，钻石（100）台面扩展的概率比钻石（111）台面扩展的概率高得多，这与实验观察结果完全吻合，即钻石（100）面比钻石（111）更受青睐CVD钻石生长过程中的刻面。

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