Amorphous calcium carbonate (ACC), as observed by diffraction or infra-red spectroscopy, is especially significant as a precursor in biomineralization. The atomic structure and mechanisms for transformation to the crystalline phases are still unknown. It is conceivable that insertion of water molecules could give rise to distortions that result in the observed diffraction patterns and infrared spectra. We use the VASP density functional theory code to relax model supercells with 24 formula units of CaCO3 where we have inserted up to 5 water molecules, corresponding to 3.75 wt%. The main effect is tilting of the carbonate planes, which can be as high as 50°. This leads to a range of Ca-O distances that are consistent with the observed changes in the IR spectra in ACC. The spread in cation-cation distances is not enough to destroy coherent diffraction from regions 70 nm across, and so does not explain amorphous diffraction profiles.
- Ab-initio calculations
- Computer modeling and simulations
ASJC Scopus subject areas
- Materials Science(all)
- Condensed Matter Physics