MSM 99
MSM 99
Technical Proceedings of the 1999 International Conference on Modeling and Simulation of Microsystems

Computational Materials Chapter 3

Surface Morphology and Chemically Active Sites on Ru Based Ultracapacitors: Montecarlo Simulation with Embedded Atom Potentials

Authors: L. Blum, M.D. Legault, F.R. Zypman

Affilation: University of Puerto Rico, United States

Pages: 75 - 78

Keywords: ultracapacitors, batteries, catalysis, EAM

Transition metals and their oxides play an important role as catalyzers in chemical reactions occuring in modern batteries. In particular, ruthenium (Ru) has been identified as a promising candidate for use in next-generation batteries for electrical vehicle applications. An understanding of ruthenium's surface morphology in relation to its chemically active sites will clarify its use in these batteries and help optimize their design. A first-step in this understanding is achieved by providing means to calculate surface energies and investigate surface reconstructions within the framework of the Embedded Atom Method (EAM). The parameters that define the embedding function F and the pair potential for Ru are adjusted such that the elastic constants calculated from the EAM expressions reproduce experimentally known data. A Monte-Carlo Simulated Annealing algorithm is used for the fitting process. These best-fit parameters are then used to calculate the Ru surface energy.

ISBN: 0-9666135-4-6
Pages: 697