Semiempirical modified embedded atom potentials for silicon, silver and gold systems

Coates, Michael (2009) Semiempirical modified embedded atom potentials for silicon, silver and gold systems. Masters thesis, Memorial University of Newfoundland.

[English] PDF - Accepted Version Available under License - The author retains copyright ownership and moral rights in this thesis. Neither the thesis nor substantial extracts from it may be printed or otherwise reproduced without the author's permission. Download (5MB)

Abstract

In this work, semiempirical interatomic potentials for silicon, gold, silver and their alloys have been developed, based on the modified embedded atom method (MEAM) formalism. These potentials describe the elastic, thermal, structural, point defect, and binary cluster properties as well as any other empirical potential, and exhibit good agreement with experimental data where available. Specifically, silicon potentials have been compared to the best available first and second nearest neighbour MEAM parameterizations, as well as the Stillinger-Weber, Tersoff, EDIP and HOEP potentials; silver and gold have been compared to first and second nearest neighbour MEAM. In the absence of experimental data, high level density functional theory (DFT) calculations have been used instead. Applications of these potentials for the specific case of microcantilever sensor fabrication and characterization have been outlined, including interfacial stress and surface analyses.

Actions (login required)

View Item