Computation of Crystal Growth Arrest by an Adsorption-Inhibition Mechanism

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Abstract

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 quasi-static 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.

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