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We have developed a set of parameters for Fe-Al compounds, fitting total energies and electronic structures of the following compounds:
| Compound | Structure | Lattice Constant Ranges (Bohr) | ||
|---|---|---|---|---|
| Minimum | Maximum | |||
| Fe3Al | D03 (Fe3Al) | a | 4.90 | 5.50 |
| CuAu | B1 (NaCl) | a | 8.40 | 9.40 |
| B2 (CsCl) | a | 4.30 | 5.90 | |
| B32 (NaTl) | a | 5.10 | 5.70 | |
| FeAl2 | C11b (MoSi2) | a | 5.00 | 5.80 |
| c | 6.50 | 8.70 | ||
| Reference | J. Phys: Condens. Matter 14, 1895-1902 (2002) | |||
Use of the parameters outside of these ranges may result in unphysical behavior.
Get the parameters used in the paper.
We have also developed a better set of non-orthogonal parameters, fit to the same structures:
Get the new parameters (feal_par).
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