Configuration entropy correction for all experimentally synthesized disordered phases#303
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vir-k01 wants to merge 5 commits into
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Configuration entropy correction for all experimentally synthesized disordered phases#303vir-k01 wants to merge 5 commits into
vir-k01 wants to merge 5 commits into
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… This correction is found via an ideal solution model of mixing per sublattice, for all structures with having partially occupied sites ("disordered") in the ICSD(2024). This is esp. useful when stabilizing known disordered phases to the hull, and is only invoked when the phase is not present in NIST/FREED (since these are more "accurate" than the ideal solution model). Only the process_entries function under src.entries.utils adds this correction by default, but this behaviour can be changed by changing the include_icsd_entropy arguement to GibbsEntrySet.
Use newer ICSD db (thx Aaron) and update correction to be per total_atom instead of per disordered site (diff interpretations of the probability) - this is way corrections are less agressive and more "correct" for the test systems I've tried.
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Added a simple configurational entropy correction to entries based on the ideal solution model of mixing per sublattice. This correction has been precomputed for all structures on the 2024 version of the ICSD with partially occupied ("disordered") sites. This is esp. useful when stabilizing known disordered phases to the hull, and is only invoked when the phase is not present in NIST/FREED (since these are more "accurate" than the ideal solution model), and is turned off by default. Note: this is useful for as a first pass for qualitative changes to the hull regarding disordering of phases, but should be used with caution since this neglects any preferential site ordering effects.