Table 2 Equilibrium volume V0, bulk modulus B, its pressure derivative B′ and formation energy under constant zero pressure Ef (P = 0) of bulk HCP Zirconium and eight SIA configurations (O, S, C, T, BO, BS, BC, BT) from EOS fitting of ab initio DFT calculations. The errors introduced by the least square fittings are shown in the parenthesis next to each parameter. For comparison, we listed the formation energies under constant zero pressure Ef (ε = 0) which were reported previously8,49
From: Pressure effect on stabilities of self-Interstitials in HCP-Zirconium
V0 (Å3) | B (GPa) | B′ |
| Ef (P = 0) (eV) |
| |
|---|---|---|---|---|---|---|
ideal | 4235.51 (0.12) | 94.64 (0.040) | 3.505 (0.026) | 0 | 0 | 0 |
O | 4262.91 (0.13) | 93.83 (0.042) | 3.492 (0.027) | 2.98 | 2.98 | 2.88 |
S | 4261.63 (0.14) | 93.52 (0.043) | 3.429 (0.028) | 3.17 | 3.18 | - |
C | 4262.58 (0.13) | 93.50 (0.042) | 3.442 (0.027) | 3.37 | 3.37 | - |
T | 4261.63 (0.14) | 93.52 (0.043) | 3.429 (0.028) | 3.17 | 3.18 | - |
BO | 4261.98 (0.20) | 94.01 (0.065) | 3.426 (0.042) | 2.82 | 2.82 | 2.90 |
BS | 4262.55 (0.11) | 93.77 (0.036) | 3.443 (0.024) | 2.96 | 2.96 | - |
BC | 4261.98 (0.20) | 94.01 (0.065) | 3.426 (0.042) | 2.82 | 2.82 | 2.91 |
BT | 4261.98 (0.20) | 94.01 (0.065) | 3.426 (0.042) | 2.82 | 2.82 | - |
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