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)
| Identifer | oai:union.ndltd.org:MIT/oai:dspace.mit.edu:1721.1/3663 |
| Date | 01 1900 |
| Creators | Ceder, Gerbrand |
| Source Sets | M.I.T. Theses and Dissertation |
| Language | en_US |
| Detected Language | English |
| Type | Article |
| Format | 112624 bytes, application/pdf |
| Relation | Advanced Materials for Micro- and Nano-Systems (AMMNS); |
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