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We have developed a set of parameters for Cu-Au compounds. The pure element parts of these parameters use our ``better'' sets of copper (cu_par_99) and gold (au_par_99) parameters. In addition, we fit total energies and electronic structures of the following compounds:
| Compound | Structure | Lattice Constant Ranges (Bohr) | ||
|---|---|---|---|---|
| Minimum | Maximum | |||
| Cu3Au | L12 (Cu3Au) | a | 6.04 | 7.37 |
| D03 (AlFe3) | a | 4.93 | 5.85 | |
| CuAu | L10 (AuCu) | a | 7.24 | 8.70 |
| c | 5.02 | 7.24 | ||
| B2 (CsCl) | a | 4.93 | 6.54 | |
| L11 (CuPt) | a | 8.60 | 10.00 | |
| CuAu3 | L12 (Cu3Au) | a | 6.38 | 7.77 |
| D03 (AlFe3) | a | 4.25 | 6.13 | |
These parameters are subject to change without warning!
Use of the parameters outside of these ranges may result in unphysical behavior.
Get the new parameters (cuau_par).
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