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We have developed a set of parameters for Cu-Ag compounds. The pure element parts of these parameters use our ``better'' sets of copper (cu_par_99) and gold (ag_par) parameters. In addition, we fit total energies and electronic structures of the following compounds:
| Compound | Structure | Lattice Constant Ranges (Bohr) | ||
|---|---|---|---|---|
| Minimum | Maximum | |||
| Cu3Ag | L12 (Cu3Au) | a | 6.40 | 7.50 |
| CuAg | L10 (AuCu) | a | 5.80 | 7.80 |
| c/a = 0.9 | ||||
| B2 (CsCl) | a | 5.40 | 6.80 | |
| CuAg3 | L12 (Cu3Au) | a | 7.00 | 7.80 |
Use of the parameters outside of these ranges may result in unphysical behavior.
Get the latest parameters (cuag_par).
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