AFLOW for alloys

Abstract

Many different types of phases can form within alloys, from highly-ordered intermetallic compounds, to structurally-ordered but chemically-disordered solid solutions, and structurally-disordered (i.e. amorphous) metallic glasses. The different types of phases display very different properties, so predicting phase formation is important for understanding how materials will behave. Here, we review how first-principles data from the AFLOW repository and the aflow++ software can be used to predict phase formation in alloys, and describe some general trends that can be deduced from the data, particularly with respect to the importance of disorder and entropy in multicomponent systems.