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ORNL-CEES / thermochimica

Computational library for chemical thermodynamics and phase equilibrium calculation. Multiphysics and standalone estimations of chemical state and constitutive and transport properties.
BSD 3-Clause "New" or "Revised" License
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MQMQA reciprocal excess mixing #125

Open maxposchmann opened 1 year ago

maxposchmann commented 1 year ago

Reason. Not all possible types of excess mixing terms for SUBG and SUBQ models are currently supported. Ongoing assessments within the group require at least simple "corner" reciprocal terms, and ideally all possibilities would be covered, including "side" excess terms.

Proposed Solution New code is required in the excess section of CompExcessGibbsEnergySUBG. Benchmarking against FactSage should be performed, and new tests added.

Impact Expands MQMQA support. Should not affect any currently supported databases.

maxposchmann commented 1 year ago

Corner terms have been added in the mqm-reciprocal branch. Tests have been added for these. So far, only systems containing just the 4 elements included in the reciprocal have been tested.

maxposchmann commented 1 year ago

I should add that only "center" reciprocal terms have been encountered in the wild at this point, and these have been supported for some time now.