Informatics-based approaches for accelerated discovery of functional materials

P. V. Balachandran*, James M Rondinelli

*Corresponding author for this work

Research output: Chapter in Book/Report/Conference proceedingChapter

Abstract

This chapter is aimed at readers interested in the topic of informatics-based approaches for accelerated materials discovery, but who are unfamiliar with the nuances of the underlying principles and various types of powerful mathematical tools that are involved in formulating structure-property relationships. In an attempt to simplify the workflow of materials informatics, we decompose the paradigm into several core subtasks: hypothesis generation, database construction, data pre-processing, mathematical modeling, model validation, and finally hypothesis testing. We discuss each task and provide illustrative case studies, which apply these methods to various functional ceramic materials.

Original languageEnglish (US)
Title of host publicationMaterials Science and Engineering
Subtitle of host publicationConcepts, Methodologies, Tools, and Applications
PublisherIGI Global
Pages153-184
Number of pages32
Volume1-3
ISBN (Electronic)9781522517993
ISBN (Print)9781522517986
DOIs
StatePublished - Jan 11 2017

ASJC Scopus subject areas

  • Engineering(all)
  • Materials Science(all)

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  • Cite this

    Balachandran, P. V., & Rondinelli, J. M. (2017). Informatics-based approaches for accelerated discovery of functional materials. In Materials Science and Engineering: Concepts, Methodologies, Tools, and Applications (Vol. 1-3, pp. 153-184). IGI Global. https://doi.org/10.4018/978-1-5225-1798-6.ch007