Exploring Multicomponent Phase Space to Discover New Materials

Abstract Multicomponent phase space has been shown to consist of an enormous number of materials with different compositions, the vast majority of which have never been made or investigated, with great potential, therefore, for the discovery of exciting new materials with valuable properties. At the same time, however, the enormous size of multicomponent phase space makes it far from straightforward to identify suitable strategies for exploring the plethora of potential material compositions and difficult, therefore, to be successful in discovering desirable new materials. Unfortunately, all our knowhow and understanding has been developed for materials with relatively few components in relatively limited proportions, with most of our scientific theories relying essentially on linear assumptions of component dilution and independence that no longer apply in concentrated multicomponent materials. Trial and error, controlled substitution, parameterisation, thermodynamic modelling, atomistic modelling and machine learning techniques have all been employed as methods of exploring multicomponent phase space, with varying levels of success, but ultimately none of these techniques has proved capable of delivering consistent or guaranteed results. This paper provides an overview of the different techniques that have been used to explore multicomponent phase space, indicates their main advantages and disadvantages, and describes some of their successes and failures.