Scale-Bridging Thermodynamic and Kinetic Simulation (STKS)
Implementation of an effective bond energy formalism in the multicomponent Calphad approach
N. J. Dupin, U. R. Kattner, B. Sundman, M. Palumbo, S. G. Fries.
Journal of Research of National Institute of Standards and Technology, 123, 123020, (2018)
Most models currently used for complex phases in the calculation of phase diagrams (Calphad) method are based on the compound energy formalism. The way this formalism is presently used, however, is prone to poor extrapolation behavior in higher-order systems, especially when treating phases with complex crystal structures. In this paper, a partition of the Gibbs energy into effective bond energies, without changing its confgurational entropy expression, is proposed, thereby remarkably improving the extrapolation behavior. The proposed model allows the use of as many sublattices as there are occupied Wyckoff sites and has great potential for reducing the number of necessary parameters, thus allowing shorter computational time. Examples for face centered cubic (fcc) ordering and the σ-phase are given.
Keyword(s): Calphad; compound energy formalism; effective bond energy formalism