Research Article
Defect Studies in bcc and fcc Iron
Table 2
Input and output parameters for fcc and bcc iron (1 eV = 13.605 Rydberg and 1 atomic unit (AU) = 5.29177 × 10−2 nm).
| | fcc -Fe | bcc -Fe |
| Valency | 2 | 2 | Lattice constant AU | 6.727 | 5.424 | Volume AU3 | 76.118 | 79.765 | AU−1 | 0.920 | 0.905 | Ryd. | 0.846 | 0.820 | Melting temperature | 1536 | 1811 | Cohesive energy eV | 4.28 | 4.28 | Activation energy for self-diffusion eV | 2.943 | 2.658 | Vashishta-Singwi parameters | | | A | 0.929633 | 0.938470 | B | 0.309178 | 0.312208 | (theo) in eV1 | 1.284–1.619 | 1.284–1.509 | (expt) in eV2 | 1.40 | 1.60 | Range of fitted to (expt) in AU | 1.0028–1.1282 | 1.1017–1.2234 | Mean in AU | 1.0492 | 1.1501 |
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1Using (6) [21]; 2[22].
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