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Informatics-Based Approaches for Accelerated Discovery of Functional Materials

Informatics-Based Approaches for Accelerated Discovery of Functional Materials
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Author(s): P. V. Balachandran (Los Alamos National Laboratory, USA) and J. M. Rondinelli (Northwestern University, USA)
Copyright: 2016
Pages: 32
Source title: Computational Approaches to Materials Design: Theoretical and Practical Aspects
Source Author(s)/Editor(s): Shubhabrata Datta (Calcutta Institute of Engineering and Management, India) and J. Paulo Davim (University of Aveiro, Portugal)
DOI: 10.4018/978-1-5225-0290-6.ch007

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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.

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