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Seminar AbstractMaterials Design with First Principles Computations and Application to Materials for Energy Storage and GenerationMassachusetts Institute of Technology Tuesday, October 20th 1:25 PM Advances in solid state physics and the availability of powerful computing technology have brought computational modeling to the point where some properties of materials can be predicted before they are ever synthesized. In particular, first principles modeling, where one starts from the basic ideas of quantum mechanics and statistical mechanics, requires little or no experimental input and is therefore particularly well suited for exploratory research and novel materials design. I will show an example of how a Li battery material with higher energy density can be designed starting from basic physical insights obtained from first principles computations. While materials modeling has mostly been used to study one material at a time, the availability of inexpensive off-the-shelf computing hardware make it possible to in parallel study a large number of materials and thereby look for those with optimal properties. Such high throughput computation is the computational parallel to combinatorial experimenting, and is likely to change the way materials discovery is performed. I will show how, for example, data mining methods applied to high throughput studies can be used to predict the structure of materials, and discuss our progress in calculating the properties of all know inorganic materials. |
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