AVS 46th International Symposium
    Applied Surface Science Division Tuesday Sessions
       Session AS-TuA

Invited Paper AS-TuA7
Atomic Level Characterization of Metal-Ceramic Interface Energetics and Dynamics via Ab Initio Methods

Tuesday, October 26, 1999, 4:00 pm, Room 6A

Session: Modeling in Applied Surface Science
Presenter: E.A. Carter, University of California, Los Angeles
Authors: E.A. Carter, University of California, Los Angeles
A. Christensen, University of California, Los Angeles
E. Asche, University of California, Los Angeles
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This talk will be divided into a progress report on ab initio theoretical methods that have been developed to characterize the behavior of interfaces at the atomic level followed by applications of first principles techniques to applied problems. First, w e will discuss a newly developed systematic and accurate theory of adsorption energetics on metals. Second, we will present calculations aimed at understanding the adhesion and ultimate spallation of ceramic coatings on metals. Thermal barrier coatings us ed in high temperature mechanical applications consist of ceramics that are generally spray-coated onto alloy metal surfaces. We will show how one can learn about the interfaces in such materials at the atomic level, via first principles electronic structure techniques. In particular, we will discuss results and insights gleaned from examining surfaces and thin films of ZrO2, Al2O3, their interactions with each other, as well as with Ni surfaces.