Abstract
The polymorph-selective crystallization of calcium carbonate has been studied in terms of epitaxial relationship between the inorganic substrates and the aragonite/calcite polymorphs with implication in bioinspired mineralization. EpiCalc software was employed to assess the previously published experimental results on two different groups of inorganic substrates: aragonitic carbonate crystals (SrCO3, PbCO3, and BaCO3) and a hexagonal crystal family (α-Al2O3, α-SiO2, and LiNbO3). The maximum size of the overlayer (aragonite or calcite) was calculated for each substrate based on a threshold value of the dimensionless potential to estimate the relative nucleation preference of the polymorphs of calcium carbonate. The results were in good agreement with previous experimental observations, although stereochemical effects between the overlayer and substrate should be separately considered when existed. In assessing the polymorph-selective nucleation, the current method appeared to provide a better tool than the oversimplified mismatch parameters without invoking time-consuming molecular simulation\\.
Highlights
Biological mineralization has been of great interest because of the intricate structures observed in hierarchical levels, which is uncommon in synthetic inorganic systems [1]
The most thermodynamically stable polymorph of calcium carbonate is calcite under ambient conditions, and the metastable aragonite formation is very often observed in mollusk shells [1,2]
The polymorph-selective nucleation of calcium carbonate was assessed using the software EpiCalc that could examine the epitaxial relationship between the nucleating substrates and the overlayers of calcium carbonate crystals
Summary
Biological mineralization has been of great interest because of the intricate structures observed in hierarchical levels, which is uncommon in synthetic inorganic systems [1]. The most thermodynamically stable polymorph of calcium carbonate is calcite under ambient conditions, and the metastable aragonite formation is very often observed in mollusk shells [1,2]. Studies involving organic substrates, such as biomacromolecules and self-assembled monolayers, suggested the importance of the geometric and stereochemical match for the control of polymorphs and orientations of crystals [6,8,9]. Systematic studies on inorganic substrates suggested that close epitaxy could be the key factor to form the metastable polymorph of aragonite, the stereochemical effect could be an additional factor that increased the selectivity [10,11]
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