Charge Density Engineering: A Feasibility Study
Abstract
The objective of this program was to discover composition-charge density-property relationships. The motivation for this activity derived from density functional theory (DFT), which posits that all ground state molecular and solid-state properties are functionals of the charge density. Through this program we have demonstrated the feasibility of coupling advanced ab initio techniques with physical insight and informatics-based analysis to discover the nature of these relationships. The use of ab initio techniques were used to calculate the charge density of metals and alloys and reduce the density to physically meaningful parameters. This report describes the accomplishments in linking ab initio data with informatics, first in terms of charge density and secondly in the related density of states (DOS). By uncovering relationships between the structure of the charge density and the elastic response, we have developed chemistry-charge density-property relationships. Similarly, we have (i) identified the features of the DOS which govern ground state crystal structure and (ii) soft modeled DOS for new alloy systems without requiring additional DFT calculations. We have shown that the charge density descriptors, when analyzed within a statistical framework, uncover previously unknown relationships between crystallographic structure and charge density.
Document Details
- Document Type
- Technical Report
- Publication Date
- Nov 22, 2013
- Accession Number
- ADA623329
Entities
People
- Krishna Rajan
- Mark E Eberhart
Organizations
- Iowa State University