A Cluster Expansion of the FeMnNiAlCr High Entropy Alloy

Experimentally, determination of the phase diagram of a five-component high entropy alloy (HEA) is extremely difficult due to the vast number of combinations of compositions and conditions. While computations of phase diagrams from density functional theory (DFT) at 0K are somewhat commonplace, incorporating the temperature effects and disorder present in a real HEA are not handled well directly from DFT. A cluster expansion uses data from DFT to build a model Hamiltonian, which can then incorporate these effects. I will present a cluster expansion for the FeMnNiAlCr HEA system and discuss the search for useful, novel phases in this system from first principles.