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Computation of crystal growth arrest by an adsorption-inhibition mechanism

机译：通过吸附抑制机理计算晶体生长停滞

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摘要

The well-documented global nanoscale crystal growth arrest phenomenon in which a crystal interface in the presence of adsorbates ceases to evolve everywhere and a novel local growth arrest phenomenon occurring along regions of growing nanocrystal interfaces are computed for the first time by the numerical solution to a modified, fully transient, 2D continuum model of crystal growth. In the model. the evolving nanocrystalline interface and the bulk thermal fields are calculated while allowing for the effect of growth-inhibiting interfacial adsorbates, for example, antifreeze proteins (AFPs). By modification of a linear phenomenological interfacial molecular/atomic attachment kinetic law, this model represents the adsorption-inhibition (AI) mechanism of growth arrest. Results show that if adsorbates (AFPs) are spaced less than the critical nucleus diameter along a crystal interface then the growth of a crystal is arrested globally, whereas without the adsorbates growth would continue indefinitely. Calculations show that after adsorbates attach to the interface, the curvature along the remaining freely growing interface segments nears the critical nucleation value. The interface temperature and hence the temperature everywhere throughout the bulk is reduced to a uniform undercooled (Gibbs-Thomson) temperature. This eliminates the kinetic mechanism for continued growth. In the case in which a crystal has interfacial regions in which adsorbates are spaced greater than the critical nucleation diameter, growth is not arrested globally but can still arrest locally along those free sections of the interface between AFPs spaced less than the nucleation diameter. A quasistatic sharp interface boundary integral equation formulation leads to analytical representations of globally arrested growth shapes. This research illustrates how it should be possible, by means of the AI mechanism, to tailor the growth forms of crystals by using an appropriate growth-moderating template.
机译：有据可查的全球纳米级晶体生长停止现象，其中在存在吸附物的情况下晶体界面不再处处逸出，并且通过数值解法首次计算出了沿着生长的纳米晶体界面区域出现的新型局部生长停止现象。修正的，完全瞬态的2D晶体生长连续体模型。在模型中。计算不断演变的纳米晶界面和整体热场，同时考虑到抑制生长的界面吸附物（例如抗冻蛋白（AFP））的作用。通过修改线性现象学界面分子/原子附着动力学规律，该模型代表了生长停滞的吸附-抑制（AI）机制。结果表明，如果吸附质（AFP）沿晶体界面的间距小于临界核直径，则晶体的生长会被整体阻止，而没有吸附质的生长将无限期地继续。计算表明，吸附质附着在界面上之后，沿着其余自由生长的界面部分的曲率接近临界成核值。界面温度以及整个本体中各处的温度都降低到均匀的过冷（Gibbs-Thomson）温度。这消除了持续生长的动力学机制。在晶体具有被吸附物间隔大于临界成核直径的界面区域的情况下，生长不会被整体阻止，而是仍可沿间隔小于成核直径的AFP之间的界面的那些自由部分局部地被阻止。准静态的尖锐的边界边界积分方程的公式化表示了整体滞留的增长形状的解析表示。这项研究表明，应该如何通过AI机制，通过使用适当的生长调节模板来调整晶体的生长形式。

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