Figures caption
Fig. 1. The crystal structure of calcium carbonate hydrates;(a) CaCO3·1/2H2O; (b) CaCO3·6H2O; (c) CaCO3·H2O; (d) The calculated X-ray diffraction of calcium carbonate hydrates, (e) the calculated X-ray diffraction of CaCO3·1/2H2O and experimental values by Z.Y. Zou et al[8]
Fig. 2. Phonon dispersion of calcium carbonate hydrates; (a) (b) CaCO3·1/2H2O; (c) (d) CaCO3·6H2O; (e) (f) CaCO3·H2O, the green hollow dots represent experimental values by Z.Y. Zou et al [8]
Fig. 3. Band structure and partial density of states of calcium carbonate hydrates; (a) (b) CaCO3·1/2H2O; (c) (d) CaCO3·6H2O; (e) (f) CaCO3·H2O
Fig. 4. The electric density distribution (a), (c) and (e) and differences of charge density distribution; (b), (d) and (f) for calcium carbonate hydrates on the (100) plane; top: CaCO3·H2O; middle: CaCO3·6H2O; bottom: CaCO3·1/2H2O
Fig.5. The optical properties of calcium carbonate hydrates; (a) Dielectric function; (b) Reflectivity; (c) Conductivity; (d)Absorption; (e) Refractive index; (f) Loss function.
Fig. 6. Contour plots of the Young’s modulus of calcium carbonate hydrates in 3D space. (a) CaCO3·1/2H2O; (b) CaCO3·6H2O; (c) CaCO3·H2O; (d) Planar projections of the Young’s modulus of calcium carbonate hydrates on the (001), (e) (110) crystallographic planes.
Figure S1. The calculated Mulliken’s overlap population of calcium carbonate hydrates.
(a) CaCO3·1/2H2O; (b) CaCO3·6H2O; (c) CaCO3·H2O.
Fig S2.The calculated (a) average bond length (\(\overset{\overline{}}{L}\left(\text{AB}\right)\)(Å)) and (b) the mean bond population (\(\overset{\overline{}}{n}\left(\text{AB}\right)\)(e)) of calcium carbonate hydrates
Fig. S3. The variations of the elastic moduli (Bulk (B ), Shear (G ) and Young moduli (E )) value and Poisson’s ratio of calcium carbonate hydrates with different volume.