What is the Enthalpy Contribution to the Stabilization of the Co–Cr–Fe–Mn–Ni Faced-centered Cubic Solid Solution?

Abstract

The aim of this paper is to investigate the contribution of the mixing enthalpy to the stability of the faced-centered cubic (fcc) phase of the Co–Cr–Fe–Mn–Ni system. For this purpose, systematic first principles calculations on Special Quasirandom Structures (SQS) were performed in a comprehensive manner on the fcc solution in every \(\left( {\begin{array}{c}5\\ 2\end{array}}\right) =10\) binary, \(\left( {\begin{array}{c}5\\ 3\end{array}}\right) =10\) ternary, \(\left( {\begin{array}{c}5\\ 4\end{array}}\right) =5\) quaternary and the quinary systems. The magnetic contributions have been considered carefully i.e. including non-collinear spin polarization. An analysis of the different system order interactions to the enthalpy of mixing is detailed. This concludes that, at equiatomic composition, there is no special “cocktail” effect with an increase of components and that the thermodynamic properties can be well anticipated from the lower order systems, essentially binary and ternary systems.