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Mathematical simulation of the deposition of diamond-like carbon (DLC) films.

机译：类金刚石碳（DLC）膜沉积的数学模拟。

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Molecular Dynamics simulations have been carried out in order to investigate the growth of thin a-C:H films and the reaction behaviour of a-C:H growth precursors. The interatomic potential used is the empirical Brenner potential for hydrocarbons. Correspondence was sought between the simulations and the experimental deposition using the so-called expanding thermal plasma (ETP) source, in which the growth precursors are thermalized low-kinetic energy hydrocarbon radicals. Although the input data stem from ETP experiments, the results presented in this work are of a more general nature.; The reaction behaviour of important growth precursors was unravelled, both on predefined surface sites as well as during growth. It is shown that the reaction behaviour and sticking mechanisms are species dependent, substrate dependent and site dependent. The reaction mechanisms are explained in terms of their energies, chemical resonance, steric hindrance, the species structural stability, and surface dependent factors.; Furthermore, film growth was simulated for various condition, and reasonable agreement with experiment was obtained. More specifically, it is shown that additional H- and/or C-fluxed towards the substrate can induce a densification of the film. This densification, occurring at low hydrogen fluxes towards the substrate, is induced by microstructural changes in the film due to the incorporated H- and/or C-atoms.; The results are relevant for ETP-based deposition of a-C:H films, as well as for any other source where low-kinetic energy radicals are responsible for the growth of the film.
机译：为了研究a-C：H薄膜的生长以及a-C：H生长前体的反应行为，进行了分子动力学模拟。所使用的原子间势是碳氢化合物的经验布伦纳势。使用所谓的膨胀热等离子体（ETP）源在模拟和实验沉积之间寻求对应关系，其中生长前体是热化的低动能烃基。尽管输入数据来自ETP实验，但这项工作中呈现的结果具有更一般的性质。在预定的表面位点以及在生长过程中，重要的生长前体的反应行为均未阐明。结果表明，反应行为和黏附机理是物种依赖性的，底物依赖性的和位点依赖性的。用它们的能量，化学共振，空间位阻，物质结构稳定性和表面依赖性因素来解释反应机理。此外，模拟了各种条件下的膜生长，并与实验取得了合理的一致性。更具体地，显示出朝着基材的另外的H-和/或C-通量可以引起膜的致密化。这种致密化是在低氢通量的情况下发生的，这是由于掺入的H和/或C原子引起的薄膜微结构变化引起的。结果与基于ETP的a-C：H薄膜的沉积以及任何其他低动力基团负责薄膜生长的来源有关。

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