Stability and structure prediction of cubic phase in as cast high entropy alloys

Abstract

According to the experimental dataset on the as cast high entropy alloys with cubic structure, the relationship between the stability and physical parameters of cubic structure has been investigated from the view of the atomic size difference, mixing enthalpy, electronegativity difference and valence electron concentration in the present work to reveal the stability and structure formation in as cast high entropy alloys. The results indicated that the mixing enthalpy is the effective parameter that can predict the stability of solid solutions in as cast high entropy alloys. The atomic size difference, electronegativity difference and valence electron concentration also play important roles in the formation of body centred cubic and face centred cubic crystals. Moreover, the back propagation artificial neural network was established using data collected from the calculated solid solution physical parameters and the structure characteristic of as cast high entropy alloys, and the structure of alloys was predicted using this network. The results showed that this model can be used to predict the structure of as cast high entropy alloy accurately, and it can also serve as a guide for the design and application of as cast high entropy alloy.