View Conference Proceedings: Integrating Informatics with First Principle Calculations: Building a Materials Genome Project
Citation:
Krishna Rajan, Changwon Suh, Chang Sun Kong and Scott Broderick (2007) Integrating Informatics with First Principle Calculations: Building a Materials Genome Project. In The Third International Workshop on DFT Applied to Metals and Alloys, 2007-05-02-2007-05-04, , Oran, Algeria:.
In this presentation, we demonstrate how data mining techniques can be used to make a quantitative assessment of the impact of multivariate electronic and crystal structure
parameters on the properties of materials. Using AB2N4 spinel nitrides as a template for our study, we have assessed the statistical interdependency of each of the descriptors that may influence
chemistry-structure-property relationships. The informatics approach also provides an alternative method for visualizing structure maps as well as interpreting phenomenological structure-property
relationships. An informatics based structure map is developed that takes into account various descriptors pertinent to the crystal structures and their properties. Furthermore, using density of
states (DOS) as an input for a data mining analysis, we can further classify an alloy based on the crystal structure, degree of tetragonality and stoichiometry using solely the DOS. This work seeks
to describe the relationship between crystal and electronic structure based on a quantitative interpretation of the DOS.
Date
2007-05-02
Title of Conference
The Third International Workshop on DFT Applied to Metals and Alloys
Conference Start Date
2007-05-02
Conference End Date
2007-05-04
Location of Conference
Oran, Algeria
Conference Details
The scope of the workshop covers the following topics: 1 - Ab initio Design of Structural Materials 2 – Defect in Metals and alloys ( Vacancies, Grain boundaries and heterophase
interfaces ) 3 - Structures, properties and processes in materials at extreme conditions 4 - Complex Magnetism and Nanostructures 5 - Surface Science, Catalysis and Corrosion 6 – Multiscale
Modelling methods 7 - Linear scaling and local orbitals 8 - Quantum Monte Carlo Method (QMC), GW Method, Dynamical Mean Field Theory (DMFT) 9 - Materials Informatics and Combinatorial Materials
Science
Paper Presentation Date
2008-02-07
Copyright Agreement
on
Additional Notes
A brief desciription: This presentation was for a lecture for NSF CoSMIC-IMI (Combinatorial Sciences & Materials Informatics Collaboratory-International Materials Institute)
program.
Guest - January 10, 2009
View Conference Proceedings: Integrating Informatics with First Principle Calculations: Building a Materials Genome Project 
