Short-range order in high entropy alloys:Theoretical formulation and application to Mo-Nb-Ta-V-W system (1705.01844v1)

Abstract: In high-entropy alloys (HEAs), the local chemical fluctuations from disordered solute solution state into segregation, precipitation and ordering configurations are complex due to the large number of elements. In this work, the cluster expansion (CE) Hamiltonian for multi-component alloy systems is developed in order to investigate the dependence of chemical ordering of HEAs as a function of temperature dependence due to derivation of configuration entropy from the ideal solute solution. Analytic expressions for Warren-Cowley short-range order (SRO) parameters are derived for a five component alloy system. The theoretical formulation is used to investigate the evolution of the ten different SRO parameters in the MoNbTaVW and the sub-quaternary systems obtained by MonteCarlo simulations within the combined CE and first-principles formalism.