Accession Number:

AD1003148

Title:

Modeling Disordered Materials with a High Throughput ab-initio Approach

Descriptive Note:

Journal Article

Corporate Author:

University of California San Diego La Jolla United States

Report Date:

2015-11-13

Pagination or Media Count:

10.0

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-throughputHT 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.

Subject Categories:

Distribution Statement:

APPROVED FOR PUBLIC RELEASE