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Digital Materials Design: Computational Methodologies as a Discovery Tool

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Abstract

To cope with the dynamic social and market demands for advanced materials, new research strategies have to be developed that go beyond the commonly accepted trial-and-error approaches. To this end, a computational materials design platform, digital materials design (DMD), has been created based on well-established fundamental laws, powerful computing, and computational technology. DMD based on computer simulation may produce data that identify overlooked materials behaviors, which then may lead to new theory to explain them, and further to the design of real experiments to fabricate and test the materials. In this review, an illustration of computational methods used in DMD will be given, followed by applications based on two case studies: (1) the design of chemical additives, and (2) the realization of p-type ZnO. Similarly, many effective and efficient materials designs have been performed in the using DMD for various industrial applications, which further demonstrate that DMD, and computational modeling in general, is an invaluable tool for materials discovery.

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  1. Ping Wu
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Wu, P. Digital Materials Design: Computational Methodologies as a Discovery Tool. MRS Bulletin 31, 995–998 (2006). https://doi.org/10.1557/mrs2006.227

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