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 frameworks final calculated properties of a zinc chalcogenide, a wide-gap oxide semiconductor, and an iron alloy at various stoichiometries.
Document Details
- Document Type
- Technical Report
- Publication Date
- Nov 13, 2015
- Accession Number
- AD1003148
Entities
People
- Corey Oses
- Kesong Yang
- Stefano Curtarolo
Organizations
- University of California, San Diego