CAREER: Theory of Transition-Metal Oxide and Carbide Surfaces and Nanocrystals and "Virtual Labs" for Undergraduates

University Of Georgia Research Foundation Inc, Athens GA

Investigators

Abstract

0094199 Lewis This CAREER award focuses on three topics: (1) the study of the exchange of matter between the surface and bulk of transition-metal-oxides mediated by defect diffusion using density functional theory and kinetic Monte Carlo techniques, (2) ab inito molecular dynamics will be used to investigate the effect of lattice defects on transition-metal-oxide surface chemistry, and (3) the study of transition-metal-carbide and -oxide nanocrystals. The educational component involves developing "virtual labs" and introducing them into the undergraduate physics curriculum. Web-based software modules that provide a student friendly environment for simulating fundamental physical phenomena would be developed in three areas: (1) coupled oscillators, (2) activated processes, and (3) waves. %%% This is a CAREER award to support fundamental theoretical research and education on transition-metal-oxide surfaces and clusters of atoms, specifically transition-metal-carbide and -oxide clusters. Computational electronic structure methods together with atomistic simulation techniques would be used to carry out the research. The PI will also develop web-based simulation modules that illustrate fundamental physical principles. These will be integrated into the undergraduate curriculum. ***