Mapping Chemical Selection Pathways for Designing Multicomponent Alloys: an informatics framework for materials design

Authors

Srinkant Srinivasan, Iowa State University
Scott R. Broderick, University of Buffalo - State University of New York
Ruifeng Zhang, Beihang University
Amrita Mishra, University of Mississippi
Susan B. Sinnott, The Pennsylvania State University
Surendra Saxena, Department of Mechanical and Materials Engineering, Florida International UniversityFollow
James M. LeBeau, North Carolina State University
Krishna Rajan, University of Buffalo - State University of New York

Date of this Version

12-18-2015

Document Type

Article

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.

Comments

Originally published in Scientific Reports.

Creative Commons License

This work is licensed under a Creative Commons Attribution 4.0 License.

Recommended Citation

Srinivasan, S. et al. Mapping Chemical Selection Pathways for Designing Multicomponent Alloys: an informatics framework for materials design. Sci. Rep. 5, 17960; doi: 10.1038/srep17960 (2015).