Materials informatics using ab initio data: Application to MAX phases

Abstract

We use a database constructed for a very unique class of laminated intermetallic compounds, the MAX(Mn+1AXn) phase, to show how materials informatics can be used to predict the existence of new, hitherto unexplored phases. The focus of this Chapter is the correlation between seemingly disconnected descriptors and the importance of high quality, computationally derived data. An extension of this approach to other specific materials systems is discussed.