thermochimica
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ORNL-CEES
Computational library for chemical thermodynamics and phase equilibrium calculation. Multiphysics and standalone estimations of chemical state and constitutive and transport properties.
**Reason.** We'll soon be working on MOOSE phase field module using GEM calculations for Thermochimica but it will need the capability to prescribe phase assemblage and solve only for speciation....
**Reason.** Dynamic memory allocation such as in `PolyRegularQKTO` takes a significant amount of time such as in the example below. **Proposed Solution** Reserve enough memory at start of program? A...
**Describe the bug** I'm running a stand alone calculation using the MSTDB V2.0 for fluorides. I'll attach the input file. When I have large amounts of base salt elements (e+4)...
The tolerances as they are right now lead to different converged values (parallel vs. series) when calling from MOOSE apps. This needs adjusting the convergence criteria which are being used...
**Describe the bug** When the number of elements in the system is 1 or 2, the minimum number of species per phase is set to 1 instead of the normal...
**Description** Near the tops of miscibility gap regions, Thermochimica pretty consistently converges incorrectly. These are difficult cases, as the energies of systems with 1 and 2 copies of the miscibility...
**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...