Research Article
Atomistic Simulation of Intrinsic Defects and Trivalent and Tetravalent Ion Doping in Hydroxyapatite
Table 6
Solution energies (eV) for substitution of the rare earth (M3+ = Tm, Er, Ho, Dy, Tb, and Gd) ions in HAP.
| Mechanisms | Dopant | | | Tm3+ | Er3+ | Ho3+ | Dy3+ | Tb3+ | Gd3+ |
| Equation (1) | | 3.06 | 2.91 | 2.85 | 2.81 | 2.60 | 2.72 | | 3.31 | 3.31 | 3.05 | 2.99 | 2.74 | 1.56 | Equation (2) | | 2.17 | 2.17 | 1.97 | 1.93 | 1.71 | 1.80 | | 3.31 | 3.31 | 3.05 | 2.99 | 2.74 | 1.56 | Equation (3) | | 4.78 | 4.59 | 4.52 | 4.47 | 4.20 | 4.35 | | 5.09 | 2.99 | 4.77 | 4.70 | 4.38 | 2.90 | Equation (4) | | 2.65 | 2.54 | 2.50 | 2.47 | 2.31 | 2.40 | | 2.84 | 1.58 | 2.65 | 2.61 | 2.42 | 1.52 | Equation (5) | | 8.90 | 8.69 | 8.98 | 8.78 | 8.55 | 8.90 | Equation (6) | | 8.30 | 8.07 | 8.36 | 8.17 | 7.93 | 8.29 | Equation (7) | | 18.03 | 17.76 | 18.11 | 17.87 | 17.60 | 18.02 | | 11.55 | 11.30 | 11.62 | 11.39 | 11.11 | 11.54 |
|
|