- By:
- Piro, Markus H; Simunovic, Srdjan ; Besmann, Theodore M; Lewis, Brian; Thompson, William
- Journal Name:
- The Journal of Chemical Physics
- Page Number:
- 266-272
- Volume:
- 67
- Issue Number:
- N/A
- Publication Date:
- October 17, 2012
- View DOI Listing:
- https://doi.org/10.1016/j.commatsci.2012.09.011
Abstract
Progress in numerical methods in computing thermodynamic equilibria is presented that is particularly well suited to large multicomponent multiphase systems. This method exploits fundamental principles of equilibrium thermodynamics that results in simplifying the numerical approach. The chemical potentials of all species and phases are defined by the chemical potentials of the component elements and the objective is to systematically partition the Gibbs energy of the system in a manner that minimizes the residuals of the mass balance equations. Several numerical advantages are obtained through this simplification that improve the rate of convergence while simultaneously promoting numerical stability.
