Abstracts Book - IMRC 2018

• SD2-O028 Invited Talk
DATA SCIENCE FOR HIDDEN DATA IN MATERIALS IMAGING AND
MODELING
Krishna Rajan 1
1 University at Buffalo; the State University of New York, Materials Design and Innovation,
United States.
This presentation will describe approaches to uncover correlations that are not
easily discernable. We describe the application of Topological Data Analysis
(TDA) to capture the “shape” of data in a multiscale manner to probe for hidden
correlations. We demonstrate its application in both materials imaging and
materials modeling. In the former case we show how such informatics methods
can reveal nanoscale morphology atom probe tomography images. In the case
of materials modeling it is shown that one can uncover nuances between
crystallographic structure and electronic structure. Our work reveals new
information on how chemical site occupancy within molecular nanocluster units
defines new groupings of chemical homologues in complex structures.
Acknowledgment:
We acknowledge support National Science Foundation (NSF) DIBBs project,
award number ACI-16-40867
Keywords: Topological Data Analysis, Atom Probe Tomography, Crystallography
Presenting authors email: krajan3@buffalo.edu