Skip to content

Address #38: Calculate single phase compositions

DeWitt, Stephen requested to merge 71d/mmmm:single_phase_phi into master

This adds the calculation of the single phase compositions.

A few notes:

  • This fixed a bug in how the molar volume is applied to gParams. The last numElement entries in gParams are equilibrium compositions so the molar volume doesn't need to be applied there.
  • The matrix to calculate the single phase compositions is really poorly conditioned with the energies ~10^10 and the compositions ~10^0. This caused problems with the matrix inversion (at least for the Leverier method). I decided to rescale the energies to remove that problem.

Merge request reports