- 5.1
- In the case of pseudobinary alloys
with spectator ions (e.g. the MgO-CaO system), the “pure” structures would correspond to the structures where the sublattice of interest
is entirely filled with a single type of atom.
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- 5.2
- A key number to keep in mind is that an error of
25meV corresponds to 300K on a temperature scale.
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- 5.3
- If
the simulation cell is commensurate with the unit cell of the phase under study, a requirement that the code automatically ensures.
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- 5.4
- Temperature steps in reciprocal temperature are not needed, because
a two-phase equilibrium never extents up to infinite temperature.
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- 5.5
- For efficiency reasons, the long range order parameters are only
calculated when starting from an ordered phase.
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