AVS 57th International Symposium & Exhibition
    Tribology Focus Topic Wednesday Sessions
       Session TR+NS+SS-WeA

Invited Paper TR+NS+SS-WeA9
Modeling Materials in Contact using Molecular Simulation

Wednesday, October 20, 2010, 4:40 pm, Room Tesuque

Session: Mechanical & Chemical Effects on Friction and Wear
Presenter: J.D. Schall, Oakland University
Authors: J.D. Schall, Oakland University
R.V. Petrach, Oakland University
Correspondent: Click to Email
Molecular dynamics (MD) simulation has become an extremely powerful tool for materials science research due to the wealth of atomic level information it provides. In this talk an overview of the MD simulation method will be given. Then a number of applications where MD simulations have been applied to study materials in contact will be discussed. Topics will include the tribology of amorphous carbon films in the presence of hydrogen, and recent work involving the indentation of free-standing graphene sheets. In simulation of the tribology of amorphous carbon, chemical reactions between opposing films were monitored and used to elucidate the mechanisms for enhanced friction and wear properties and to discover the mechanisms of transfer layer formation. These simulations illustrate the need for surface passivation of amorphous carbon films in applications where low friction is desired. We have also investigated the role of silicon on the properties of these films using a parametrization of Brenner's second generation reactive empirical bond order potential for Si-C-H interactions. Recent results of the simulation of indentation of free-standing graphene films will be shared.