Phase diagram for mixed ternary alloy from evolutionary optimization

Abstract

There is an increasing interest in studying still more complicated magnetic systems. A group of ternary mixed alloys is, among them, a point of interest for as well historical as scientific reasons. The most known material belonging to this group is the famous pigment - Prussian blue. The Prussian blue analogues may be characterized by special properties, like the existence of compensation points or different magnetic phases. It is also a computationally hard problem due to a large number of possible combination of states. In this work I present the results of ground state calculations for Prussian blue analog with A lattice occupation 0.66 and p = 0 which is the simplest model. The phase diagram presented show dicrepancies with results presented earlier by other groups coming from the lower total energy obtained in the evolutionary computation.