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Nat Mater. 2013 Mar;12(3):191-201. doi: 10.1038/nmat3568.

The high-throughput highway to computational materials design.

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1
Department of Mechanical Engineering and Materials Science, Duke University, Durham, North Carolina 27708, USA. mail: stefano@duke.edu

Abstract

High-throughput computational materials design is an emerging area of materials science. By combining advanced thermodynamic and electronic-structure methods with intelligent data mining and database construction, and exploiting the power of current supercomputer architectures, scientists generate, manage and analyse enormous data repositories for the discovery of novel materials. In this Review we provide a current snapshot of this rapidly evolving field, and highlight the challenges and opportunities that lie ahead.

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PMID:
23422720
DOI:
10.1038/nmat3568

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