Material design and discovery with computational materials science

SB Sinnott, JOURNAL OF VACUUM SCIENCE & TECHNOLOGY A, 31, 050812 (2013).

DOI: 10.1116/1.4813689

The discovery and design of new materials to improve existing technologies or enable new applications is a driving force for much of the research that takes place in multiple disciplines, including materials science and engineering, condensed matter physics, and materials chemistry. This article reviews the way in which computational methods are being applied to achieve the promise of "materials by design." In particular, the article reviews the technologies that have enabled the evolution of computational materials science as a field and its integration with cutting-edge experimental methods. Illustrative applications are discussed where traditional computational methods and materials informatics approaches were applied to design new materials. The article concludes with a discussion of the future outlook of computational materials science within the context of material design and discovery. (C) 2013 American Vacuum Society.

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