Prediction and validation of quaternary high entropy alloys using statistical approaches

Abstract

Prediction of the crystalline structure formation of high entropy alloys is addressed in a novel way by applying principal components analysis to their thermodynamic and electronic parameters. In the simplest form, it shows an excellent discrimination between both face and body centred cubic structures when taking into account the valence electron concentration and enthalpy of mixing. Our analysis indicates that there is a stronger correlation between the formation of multiprincipal components alloys and these parameters than with entropy. The successful prediction of a multiphase structure in TiMnFeNi and the discovery of two novel four component HEAs, MnFeCoNi and TiVMnNb, lends credence to this approach.

Keywords:

• High entropy alloys
• Principal components analysis
• Thermodynamics
• Electronic structure