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   COLLOQUIUM OF THE LABORATORY FOR COMPUTER DESIGN OF MATERIALS
                   School of Computational Sciences
                           (CSI 898-Sec 001)
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            Quantum Mechanics and the Automobile
                       Anne M. Chaka
          Chemical Sciences and Technology Laboratory
National Insititute of Standards and Technology, Gaithersburg, MD

The often pleasant experience of driving an automobile is dependent 
upon the optimum performance of a wide range of chemical and physical 
systems. The design and manufacture of these systems can be aided by 
the application of quantum mechanics to improve our understanding of 
their performance at the atomistic level. Surfaces in particular can 
be exceedingly complex and therefore not easily analyzed using 
experimental methods, particularly in industrial applications such as 
the automobile. In this presentation we highlight work in two areas 
that illustrates how density-functional theory calculations can be 
used to provide a framework of understanding to enable predictions 
regarding properties and structures of complex surface layers in a 
realistic environment. In the first application,alpha-Al2O3 and Fe2O3 
(0001) surfaces are allowed to exchange atoms with multiple species 
in the environment across a range of temperatures, pressures, and 
concentrations. This exchange has a dramatic effect on the relative 
Gibbs free energies of the possible (1 x 1) surfaces, and is 
necessary to obtain theoretical predictions consistent with 
experimental results. In the second application, it is shown how the 
structure and bonding of iron mono- and disulfides in thin boundary 
layer films can be related to the surface energy and tribological 
performance in gear systems.

                         Monday , February 11, 2002
                                  4:30 pm
                        Room 206, Science & Tech. I

Refreshments will be served at 4:15 PM.
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Find the schedule at http://www.csi.gmu.edu/lcdm/seminar/schedule.html