Informatics-based approaches for accelerated discovery of functional materials

P. V. Balachandran*, J. M. Rondinelli

*Corresponding author for this work

Research output: Chapter in Book/Report/Conference proceedingChapter

2 Scopus citations

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 publicationComputational Approaches to Materials Design
Subtitle of host publicationTheoretical and Practical Aspects
PublisherIGI Global
Pages192-223
Number of pages32
ISBN (Electronic)9781522502913
ISBN (Print)1522502904, 9781522502906
DOIs
StatePublished - Jun 16 2016

ASJC Scopus subject areas

  • Engineering(all)
  • Materials Science(all)

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