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Summer 2008 Seminar
Wednesday, July 23, at 3:30 p.m. Room 184 Watts Hall
Weiqi Luo
PhD Candidate advised by Dr. Wolfgang Windl
Department of Materials Science and Engineering
The Ohio State University
Atomistic Modeling of Complex Materials Systems: Carbynes, Carbon Nanotube Devices and Bulk Metallic Glasses
Abstract
Modeling in computational materials science refers to scientific abstraction of realistic material systems. The goal of this effort is to produce a description of the system, or part of it, which allows us to obtain better understanding of physical processes and phenomena and to predict its behavior. This field has been growing rapidly over decades thanks to the overwhelming increase of computational power. As a result, it has become an indispensable part in materials research and has been embraced by academia and industry with great enthusiasm.
Density functional theory (DFT) is one of the very powerful method in atomistic modeling. It not only allows one to calculate the atomic structure but also the electronic structure. But the application of DFT is severely limited with respect to the size of systems and the time scale of dynamical simulations. Traditionally, DFT was very successful in energy and electronic structure calculations of small and simple systems, such as crystalline Si which can be modeled by a 2-atom primitive unit cell or an 8-atom conventional unit cell. The purpose this work is to extend the scope of this application by new approaches and study complex materials systems with DFT calculations. The application of DFT on determine the structure and stability of carbynes, process modeling by DFT with temperature accelerate dynamics on CNT devices and electron density calculations of BMG will be presented.
Bio
2005-present: Ph.D student, Department of Materials Science and Engineering, OSU
2002-2005: M.S., Department of Materials Science and Engineering, OSU
1998-2002: B.S., Department of Materials Science, Fudan University, China
