MSE/ME Special Seminar on Computational Materials Science and Materials Modeling - Richard Hennig
Monday, March 11, 2013
Rm. 2164, Martin Hall (DeWalt Seminar Room)
301 405 4799
Computational Discovery and Design of Materials for Applications in Energy Technologies and Electronic Devices
Materials Science and Engineering
Ithaca, NY 14853
My research focuses on the development of new methods and algorithms to discover materials and to describe realistic heterogeneous interfaces and the application of these methods to materials for electronic devices and energy technologies. In this talk, I will present our genetic algorithm based approach (http://gasp.mse.cornell.edu) for the discovery of the structure and composition of compounds without any prior information about the system. I apply this method to energy storage materials, such as the battery material Li-Si and show that genetic algorithm searches can efficiently predict a battery materials' voltage profiles. In the second part of my talk, I will present a data-mining approach to identify novel single-layer materials with low formation energies. We discover several two-dimensional materials with promising properties for electronic devices such as for dielectric barriers in graphene field-effect tunneling transistors or for photocatalytic water splitting. We identify suitable metal substrates that can stabilize several of these as-yet hypothetical materials. Our results provide guidance for experimental synthesis efforts and future searches of materials suitable for applications in electronic device and energy technologies.