Research Article
Atomistic Simulation of Intrinsic Defects and Trivalent and Tetravalent Ion Doping in Hydroxyapatite
Table 5
Solution energies (eV) for substitution of the transition metals (M3+ = Fe, Mn, Cr, and Sc) and rare earth (M3+ = Lu and Yb) ions in HAP.
| Mechanisms | Dopant | | | Fe3+ | Mn3+ | Cr3+ | Sc3+ | Lu3+ | Yb3+ |
| Equation (1) | | 4.04 | 4.06 | 4.07 | 3.28 | 3.01 | 2.95 | | 7.63 | 7.11 | 5.20 | 3.68 | 1.49 | 3.65 | Equation (2) | | 3.16 | 3.18 | 3.19 | 2.39 | 2.12 | 2.06 | | 6.75 | 6.23 | 4.32 | 2.79 | 1.47 | 3.65 | Equation (3) | | 6.01 | 6.04 | 6.05 | 5.47 | 4.71 | 4.64 | | 10.50 | 9.84 | 7.46 | 5.96 | 2.79 | 5.52 | Equation (4) | | 8.20 | 8.22 | 8.23 | 7.63 | 2.62 | 2.57 | | 10.90 | 10.50 | 9.07 | 7.93 | 1.46 | 3.10 | Equation (5) | | 7.46 | 7.01 | 6.40 | 6.60 | 7.71 | 8.77 | Equation (6) | | 6.85 | 6.39 | 5.79 | 5.98 | 7.09 | 8.15 | Equation (7) | | 16.29 | 15.74 | 15.02 | 15.55 | 16.58 | 17.86 | | 21.34 | 20.79 | 20.07 | 20.60 | 10.10 | 11.37 |
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