Seminars People Information Computing Research
Surface and Interface Processes
P.I.s: Ulrike Diebold (Physics), Daniel Lacks (Chemical Engineering), Igor Kuyanov (CCS).
This project focuses on various aspects of surface processes which have a direct impact on the understanding of atomic details of solid surfaces. This understanding is critical for the correct interpretation of scanning tunneling microscopy (STM) images, and other technical areas such as corrosion protection, sensors, and electronics. One of the goals of this project is to simulate plane wave codes, which provide the density of states only a few Angstroms above the surface of various materials which are currently under experimental investigation. These `simulated' STM images will shed light on the materials that are best suited for STM. A second goal is to simulate surface defects, such as step edges, which are thought to beimportant in chemical processes. The objective is to investigate a hypothesis that a far-ranging electrostatic repulsion can cause certain adsorbates to avoid step edges, as recent experiments show. The mathematical description of these phenomena relies on the modeling of atomic forces acting on the material surface.
These models often require the simulation of hundreds of thousand atoms interacting with one another. The computational and visualization demands of such simulations are high due to the large number of particle interactions and complex structures.

This project represents a new collaboration between two Tulane investigators working in related areas and a postdoctoral researcher. Prof. Ulrike Diebold (Physics) is an experimentalist and leader in the investigation of atomic details of the surface of solid materials. Prof. Daniel Lacks (Chemical Engineering) is an expert on the computational simulations to address the bulk properties of materials using molecular dynamics, lattice dynamics and Monte Carlo methods. Postdoctoral researcher Dr. Igor Kuyanov has extensive experience in computational studies of metal/semiconductor interfaces and nanostructures.

Tulane Tulane University
201 Lindy Boggs Center
Computational Science
6823 St. Charles Ave.
New Orleans, LA 70118
(504)862-8391 ccs@tulane.edu