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ABSTRACT
Short-range ordering as the formation of couples and pairs between solutes is affected by their formation energies. This is not reflected in the standard regular solution model. Here, we present a new thermodynamic model which accounts for the dependence of the molar Gibbs energy on the concentrations of couples and pairs and their formation energies. The model treats kinetics of couples and pairs formation controlled by diffusion. This new model uses tracer diffusion coefficients of solutes and bond formation energies, which can be taken from ab initio calculations. Insofar, the current concept bridges the gap between ab initio methods and non-equilibrium thermodynamics. The reliability of the model is checked by comparison with kinetic Monte Carlo simulations. The model is applied to an Al-Mg-Si-Cu system. Finally, the configurational entropy for a binary system evaluated with the current model is compared with Bethe’s approximation, which allows estimating of applicability limits of the current model.
Acknowledgements
The authors express their thanks to R. Kozubski (Jagiellonian University, Krakow, Poland) for helpful discussions. The computational results presented have been achieved using the Vienna Scientific Cluster (VSC).
Disclosure statement
No potential conflict of interest was reported by the authors.