Friday, November 17, 2006, 11:00 am — Bldg. 480 Conference Room
Computational modeling becomes an important and indispensable part of material characterization, especially for those contain microstructures and defects. In this talk, I will present some recent results on three materials systems and show how large-scale ab initio computations can make valuable contributions. They are: (1) grain boundaries in alumina with Y-doping, (2) Fe-doped rutile as a ferromagnetic dilute magnetic oxide semiconductor (DMOS), (3) electronic structure and bonding in a model of intergranular glassy films in silicon nitride. Emphasis will be on the atomic scale information of structure and bonding, spectroscopic properties related to XPS, XANES, ELNES and EELS, vacancy-enhanced ferromagnetism in DMOS, and mechanical properties obtained by performing theoretical experiments. Possible collaborations with experimental groups will be discussed.
Hosted by: Yimei Zhu
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