The Flexible Unit Structure Engine (FUSE) for probe structure-based composition prediction

Abstract

Computationally led materials discovery requires efficient methods to generate either exact or approximate crystal structures that span the composition range of a chosen phase space. Here we present a new tool, the Flexible Unit Structure Engine (FUSE), for the generation of approximate ‘probe structures’ to predict regions of composition space where compounds can be experimentally realised. We then test FUSE by applying it to 42 compositions in the Y³⁺–Sr²⁺–Ti⁴⁺–O²⁻ phase field. FUSE correctly identifies all of the target compounds in the regions of stability and identifies the exact crystal structure for 8 out of the 10 compositions.