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.