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

• Main Author: Coates, Michael, 1984-
• Other Authors: Memorial University of Newfoundland. Dept. of Physics and Physical Oceanography
• Format: Thesis
• Language: English
• Published: 2009
• Subjects: Condensed matter; Potential theory (Physics); Solid state physics; Newfoundland studies; University of Newfoundland
• Online Access: http://collections.mun.ca/cdm/ref/collection/theses4/id/160315

Thesis (M.Sc.)--Memorial University of Newfoundland, 2009. Physics and Physical Oceanography Includes bibliographical references (leaves 89-94) 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.