First-Principles Calculations of Heusler Phase Precursors in the Atomic Short-Range Order of Disordered BCC Ternary Alloys

We apply our recently developed first-principles theory of atomic short-range order in disordered multicomponent alloys to CuAuZn2 and AgAuZn2, two alloys which display partially-ordered B2 phases as well as fully-ordered Heusler structures. The calculated Warren-Cowley pair correlation functions for both alloys peak at the special points 〈½ ½ ½〉 and 〈100〉, with the peak at 〈100〉 dominant. This is indicative of a tendency to B2 order at high temperatures, and a subsequent tendency to Heusler-type order at lower temperatures. An analysis in terms of effective interactions shows that the Au Zn interaction drives the 〈100〉 ordering tendency, while the Ag Au and Cu Au interactions contribute more to the 〈 ½ ½ ½〉ordering tendency - this effect is larger in CuAuZn2 and should lead to a slightly higher transition temperature for the B2 to Heusler transition in CuAuZn2 as compared to AgAuZn2.