|
Award Abstract #0094199
CAREER: Theory of Transition-Metal Oxide and Carbide Surfaces and Nanocrystals and "Virtual Labs" for Undergraduates
| NSF Org: |
DMR
Division of Materials Research
|
|
|
| Initial Amendment Date: |
January 24, 2001 |
|
| Latest Amendment Date: |
February 28, 2007 |
|
| Award Number: |
0094199 |
|
| Award Instrument: |
Continuing grant |
|
| Program Manager: |
Daryl W. Hess
DMR Division of Materials Research
MPS Directorate for Mathematical & Physical Sciences
|
|
| Start Date: |
April 1, 2001 |
|
| Expires: |
March 31, 2008 (Estimated) |
|
| Awarded Amount to Date: |
$307000 |
|
| Investigator(s): |
Steven Lewis lewis@hal.physast.uga.edu (Principal Investigator)
|
|
| Sponsor: |
University of Georgia Research Foundation Inc
621-630 GRADUATE STUDIES
ATHENS, GA 30602 706/542-5939
|
|
| NSF Program(s): |
CONDENSED MATTER & MAT THEORY
|
|
| Field Application(s): |
0106000 Materials Research
|
|
| Program Reference Code(s): |
AMPP, 9161, 1682, 1187, 1045
|
|
| Program Element Code(s): |
1765
|
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.
***
PUBLICATIONS PRODUCED AS A RESULT OF THIS RESEARCH
Eric J. Walter, Steven P. Lewis, and Andrew M. Rappe. "First principles study of carbon monoxide adsorption on zirconia-supported copper," Surface Science, v.495, 2001, p. 44.
Qin Zhang and Steven P. Lewis. "Weak bonding of carbon atoms at corner sites in titanium-carbide nanocrystals," Chemical Physics Letters, v.372, 2003, p. 836.
Scott J. Thompson and Steven P. Lewis. "Revisiting the (110) surface structure of TiO2: A detailed theoretical analysis," Physical Review B, v.73, 2006, p. 073403.
Please report errors in award information by writing to: awardsearch@nsf.gov.
|
