Goals: The goal of this work is to understand the nanomechanism of tribology on atomic scale by using molecular dynamics simulations, and to help interpret experimental studies on nanoindentation and wear.

 

Introduction:  Understanding the atomistic mechanisms underlying interfacial interaction is fundamentally important in basic research and is the key to the science base of  many venerable technology problems, such as adhesion, wear, fracture, nanoindentation and surface phase transformation. But unfortunately, relatively little is known about the mechanisms, which control fundamental properties at interfaces.  In view of significant increase in computational speed and storage capacity in recent year, molecular dynamics simulations have been used to analyze complex nanomechanism at interacting interfaces.

Participants:   Jun Zhong - Arizona State University Jim Adams - Arizona State University

Methods:  Molecular dynamics simulations using the Embedded Atom Method with pair potentials generated from a database of ab initio forces. The basic idea of molecular dynamics is to simulate the thermal vibrations of atoms in a classical manner, following Newton’s law.  F = ma F = -dU/dr

Results, Publications and Presentations: Part 2 in this presentation to General Motors (2/21/00). A preprint of a mini-review article solicited by Surface and Interface Analysis. MRS and APS presentations

Acknowledgements (funding and computational resources):   National Science Foundation (GOALI Grant DMR-9619353) National Center for Supercomputer Applications ALCOA