Modeling Disordered Materials with a High Throughput ab-initio Approach

Abstract

Predicting material properties of disordered systems remains a long-standing and formidable challenge in rational materials design. To address this issue, we introduce an automated software framework capable of modeling partial occupation within disordered materials using a high-throughput (HT) first principles approach. At the heart of the approach is the construction of supercells containing a virtually equivalent stoichiometry to the disordered material. All unique supercell permutations are enumerated and material properties of each are determined via HT electronic structure calculations. In accordance with a canonical ensemble of supercell states, the framework evaluates ensemble average properties of the system as a function of temperature. As proof of concept, we examine the framework's final calculated properties of a zinc chalcogenide (ZnS${}_{1-x}$Se${}_x$), a wide-gap oxide semiconductor (Mg${}_x$Zn${}_{1-x}$O), and an iron alloy (Fe${}_{1-x}$Cu${}_x$) at various stoichiometries.

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