First Principles Modeling for Research and Design of New Materials
Name
AMMNS010.pdf
Size
109.98 KB
Format
Adobe PDF
Checksum (MD5)
43b593e22a3d5541c8d59889b8f5ca41
Author(s)
Ceder, Gerbrand
Date Issued
January 2003
Series/Report no.
Advanced Materials for Micro- and Nano-Systems (AMMNS);
Abstract
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.
Subjects
first principles computation
hydrogen storage materials
rechargeable batteries
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