Integration of the experimental superconductor database with AFLOWLIB
Abstract
Executive Summary We propose to develop an integrated database which combines extensive experimental database of all reported superconductors (NIMS SuperCon) with AFLOWLIB in order to enhance the ability to predict new compounds. In particular, we will enlist the novel approach within AFLOWLIB to handle partial occupations of compounds. This will allow us to extend the original “fingerprinting” exercise limited to only ~500 compounds contained in ICSD to all 14000 compounds contained in the NIMS database compiled over decades from the literature. Partial occupation and continuous elemental substitution are ubiquitous in experimental materials science and chemistry for “tweaking” physical properties, but they represent a daunting challenge for computational materials effort since the size of the supercell incorporating the correct substitutional stoichiometry is simply too large to handle by the conventional computational approaches. Thus, demonstration of the proposed treatment of the partial occupation will not only enable complete integration for the large superconductor database, but it opens the door to treating partial occupation issues in any functional materials.
Document Details
- Document Type
- DoD Grant Award
- Publication Date
- Aug 12, 2016
- Source ID
- N000141512222
Entities
People
- Ichiro Takeuchi
Organizations
- Office of Naval Research
- United States Navy
- University of Maryland