[Alloy]: Alloy structure¶
Definition of alloy pseudo-species. Each pseudo-species is defined by a label followed by an equal sign and a block specifying constituting alloy components along with their parameters.
- spec-label =
Species1
Conc1
<Other component parameters>
Species2
Conc2
<Other component parameters>
…
…
…
SpeciesN
ConcN
<Other component parameters>
The concentrations of all components for a given pseudo-species must sum up to 1.
Component parameters are similar to site parameters of the [Structure] section except for two alloy-specific parameters, namely CPA screening constants, \(\alpha\), \(\beta\).
The defined pseudo-species can then be used in the [Structure] section in place of a elemental species. The pseudo-species is referenced by its label as follows: ${spec-label}.
Parameter |
Type |
Default |
Description |
|---|---|---|---|
psr |
<float> |
1.0 |
Potential sphere radius in units of the average WS radius |
mom |
<float> |
0.0 |
Initial spin splitting or magnetic moment (lsm_mode = fxm) |
lsm_mode |
<string> |
none |
Local spin moment mode: none, fxm, dlm, lsf |
lsf_params |
<integer> |
3 |
LSF effective dimension: 1, 2, or 3 |
al_scr |
<float> |
0.65 |
CPA screening constant \(\alpha\) |
bet_scr |
<float> |
1.0 |
CPA screening constant \(\beta\) |