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


Personal Author(s) : Yang,Kesong ; Oses,Corey ; Curtarolo,Stefano


Full Text : https://apps.dtic.mil/dtic/tr/fulltext/u2/1003148.pdf


Report Date : 13 Nov 2015


Pagination or Media Count : 10


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.


Descriptors :   CRYSTAL STRUCTURE , APPLICATION SOFTWARE , MATERIAL MODELING , STATISTICAL ANALYSIS , FIRST PRINCIPLES CALCULATIONS , CRYSTAL DEFECTS , METHODOLOGY


Distribution Statement : APPROVED FOR PUBLIC RELEASE