title: Mapping Chemical Selection Pathways for Designing Multicomponent Alloys: an informatics framework for materials design.
abstract: A data driven methodology is developed for tracking the collective influence of the multiple attributes of alloying elements on both thermodynamic and mechanical properties of metal alloys. Cobalt-based superalloys are used as a template to demonstrate the approach. By mapping the high dimensional nature of the systematics of elemental data embedded in the periodic table into the form of a network graph, one can guide targeted first principles calculations that identify the influence of specific elements on phase stability, crystal structure and elastic properties. This provides a fundamentally new means to rapidly identify new stable alloy chemistries with enhanced high temperature properties. The resulting visualization scheme exhibits the grouping and proximity of elements based on their impact on the properties of intermetallic alloys. Unlike the periodic table however, the distance between neighboring elements uncovers relationships in a complex high dimensional information space that would not have been easily seen otherwise. The predictions of the methodology are found to be consistent with reported experimental and theoretical studies. The informatics based methodology presented in this study can be generalized to a framework for data analysis and knowledge discovery that can be applied to many material systems and recreated for different design objectives.
authors.affiliation: Plant Sciences Institute, Iowa State University, 2031 Roy J. Carver Co-Lab, Ames, IA 50011.
authors.forename: Srikant
authors.initials: S
authors.lastname: Srinivasan
authors.affiliation: Department of Materials Design and Innovation, University at Buffalo- State University of New York, 311 Bell Hall, Buffalo, NY 14260.
authors.forename: Scott R
authors.initials: SR
authors.lastname: Broderick
authors.affiliation: School of Materials Science and Engineering, Beihang University, Beijing 100191, People's Republic of China.
authors.forename: Ruifeng
authors.initials: R
authors.lastname: Zhang
authors.affiliation: Department of Mechanical Engineering, University of Mississippi, 201C Carrier, University, MS 38677.
authors.forename: Amrita
authors.initials: A
authors.lastname: Mishra
authors.affiliation: Department of Materials Science and Engineering, Pennsylvania State University, 111 Research Unit A, University Park, PA 16801.
authors.forename: Susan B
authors.initials: SB
authors.lastname: Sinnott
authors.affiliation: Department of Mechanical and Materials Engineering, Florida International University, 140 Building VH, Miami, FL 33199.
authors.forename: Surendra K
authors.initials: SK
authors.lastname: Saxena
authors.affiliation: Department of Materials Science and Engineering, North Carolina State University, 3076A EB 1, Raleigh, NC 27606.
authors.forename: James M
authors.initials: JM
authors.lastname: LeBeau
authors.affiliation: Department of Materials Design and Innovation, University at Buffalo- State University of New York, 311 Bell Hall, Buffalo, NY 14260.
authors.forename: Krishna
authors.initials: K
authors.lastname: Rajan