Table 4. Relaxed surface and attachment energy of vaterite.
Surface energy (J.m−2) | Attachment energy (eV) | |||||
---|---|---|---|---|---|---|
Surface | Raiteri's forcefield | Xiao's forcefield | Other studies a | Raiteri's forcefield | Xiao's forcefield | Other studies a |
(010) Ca | 1.51 | 1.34 | 1.35 | −92.65 | 4.04 | −35.58 |
(010) CO3 | 0.75 | 0.75 | 0.62 | −37.48 | −37.48 | −8.29 |
(100) Ca | 1.55 | 1.34 | 1.31 | −115.51 | 4.04 | −17.50 |
(100) CO3 | 0.75 | 1.54 | 1.39 | −37.48 | −91.41 | −14.23 |
(110) Ca | 1.54 | 0.87 | 1.18 | −146.66 | −107.35 | −25.94 |
(110) CO3 | 0.87 | 0.98 | 1.04 | −49.33 | −55.29 | −15.47 |
(011) Ca | 1.29 | 1.16 | 1.22 | −41.10 | −32.70 | −59.90 |
(011) CO3 | 1.12 | 1.12 | 0.93 | −55.23 | −55.23 | −19.37 |
(101) Ca | 1.35 | 0.86 | 1.47 | −34.66 | −20.14 | −19.33 |
(101) CO3 | 1.22 | 0.79 | 1.07 | −43.46 | −16.62 | −18.29 |
(111) Ca | 1.48 | 0.78 | 0.82 | −190.73 | −109.70 | −19.47 |
(111) CO3 | 2.39 | 0.86 | 0.85 | −125.23 | −100.57 | −25.47 |
a 14