Webb III E.B., Grest G.S.
Sandia National Laboratories, US
Keywords: EAM, metals, reactive wetting, simulation
Using molecular dynamics (MD) simulations, we examine wetting and spreading in metallic systems as described by the embedded atom method (EAM). We first discuss a common shortcoming of EAM potentials for describing metal surfaces and a theoretical correction to this problem. This correction has the ability to bring model predictions for surface properties into agreement with experiment with little or no effect on most material property predictions used in the original potential fitting procedure. We wish to examine wetting and spreading in a case where alloying is expected and one where the metals are considered relatively bulk immiscible. We choose Ag(l) on Cu for the former case and Pb(l) on Cu for the latter. We briefly describe our efforts to parameterize the Pb/Cu EAM interaction using relevant experimental data and ab initio calculations. We then present preliminary results for the case of Ag(l) on Cu, focusing on the shape of the reaction zone and its dependence on temperature.
Journal: TechConnect Briefs
Volume: 2, Technical Proceedings of the 2001 International Conference on Computational Nanoscience and Nanotechnology
Published: March 19, 2001
Pages: 89 - 92
Industry sector: Advanced Materials & Manufacturing
Topic: Informatics, Modeling & Simulation
ISBN: 0-9708275-3-9