Microscopic Theoretical Modeling of the Chemical and Tribological Properties of Ceramic Surfaces and Interfaces
Abstract
The major goal to this research was to develop a strategy for establishing a microscopic atomic level understanding of the fundamental surface processes ultimately responsible for friction, adhesion at surfaces, and abrasion. The approach was; (1) to use quantum chemical studies to establish the dominant surface species for clusters of atoms modeling various ceramics and to elucidate the thermochemistry and detailed mechanistic steps involved in surface reactions of such systems; (2) to develop theoretical force fields based on the energy surfaces from clusters in i that allow predictions of the energies and geometries for infinite surfaces and interfaces; (3) to use the force fields from ii to predict the barriers and kinetics for various diffusion and reaction processes relevant for catalysis, corrosion, and materials synthesis processes; (4) to develop procedures for molecular dynamics and Monte Carlo simulations of various chemical processes in these systems, and , (5) to interface the results of these simulations onto appropriate graphics systems, allowing the designer to interactively follow a three dimensional image of the evolving system.
Document Details
- Document Type
- Technical Report
- Publication Date
- Sep 01, 1991
- Accession Number
- ADA241565
Entities
People
- William Andrew Goddard III
Organizations
- California Institute of Technology