Mineralogy Genome Project: extending the AFLOWLIB.org repository to geophysical and environmental materials
Abstract
I. SYNOPSIS We propose to extend the aFlow repository with minerals and materials of environmental interest by introducing into the high-throughput work ow the new acbn0 functional and hamiltonian ngerprinting. The extension will include 4,036 additional compounds from the American Mineralogist Crystal Structure database. Deliverable 1: An extension of the aFlow repository with electronic structure data and related properties for minerals and environmental materials included in the database of crystal structures by the American Mineralogist Society. Deliverable 2: An updated version of the aFlow high-throughput engine which integrates the latest advances in density functional developments (acbn0) in order to provide realistic results for minerals with defects, impurities, and mixed-valence ions. Deliverable 3: A novel hamiltonian ngerprinting to e ciently post-process electronic structure calculations for materials development and data mining. Investigators: S. Curtarolo (PI, Duke University), M. Buongiorno Nardelli (Co-I, University of North Texas) UNT, and M. Fornari (Co-I, Central Michigan University, CMICH) are responsible for the project.
Document Details
- Document Type
- DoD Grant Award
- Publication Date
- Aug 12, 2016
- Source ID
- N000141512266
Entities
People
- Stefano Curtarolo
Organizations
- Duke University
- Office of Naval Research
- United States Navy