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First Principles Modeling for Research and Design of New Materials

First principles computation can be used to investigate an design materials in ways that can not be achieved with experimental means. We show how computations can be used to rapidly capture the essential physics that determines the useful properties in different applications. Some applications for predicting crystal structure, thermodynamic and kinetic properties, and phase stability are discussed. This first principles tool set will be demonstrated with applications from rechargeable batteries and hydrogen storage materials. / Singapore-MIT Alliance (SMA)

Identiferoai:union.ndltd.org:MIT/oai:dspace.mit.edu:1721.1/3663
Date01 1900
CreatorsCeder, Gerbrand
Source SetsM.I.T. Theses and Dissertation
Languageen_US
Detected LanguageEnglish
TypeArticle
Format112624 bytes, application/pdf
RelationAdvanced Materials for Micro- and Nano-Systems (AMMNS);

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