Table 1 Estimated surface energies (J/m 2 ) of the aragonite surfaces
From: Incorporation of Mg2+ in surface Ca2+ sites of aragonite: an ab initio study
Surface | This work | Akiyama et al. | de Leeuw and Parker | ||
|---|---|---|---|---|---|
DFT | DFT | Empirical potential | |||
Pure | Pure | Pure | Hydrated | ||
{001} | \( {\theta}_{{\mathrm{CO}}_3}=0.5 \) | 0.49 | 0.58 | 0.85 | 0.90 |
{010} | θ Ca = 0.5 | 0.57 | 0.73 | 0.96 | 0.24 |
{110} | θ Ca = 0.5 | 0.49 | 0.64 | 0.88 | 0.56 |