Open Access
Table D.1
Upper and lower stable limits for each of the ten individual parameters of the Buckingham-Coulomb force field (Eq. A.1).
| Parameter | Lower bound | Upper bound | Final result |
|---|---|---|---|
| ZTi | 1.0 | 4.0 | 2.0122427 |
| Ti-Ti A | 25000 | 95000 | 79003.238832 |
| Ti-Ti B | 0.1 | 0.4 | 0.2221871 |
| Ti-Ti C | 100 | 850 | 475.3962942 |
| O-O A | 1000 | 25000 | 4164.7007783 |
| O-OB | 0.1 | 0.5 | 0.2836446 |
| O-OC | 5 | 250 | 19.7054331 |
| Ti-O A | 5000 | 80000 | 23420.6827084 |
| Ti-O B | 0.1 | 0.4 | 0.1759698 |
| Ti-O C | 0 | 20 | 4.5016462 |
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