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Title: Studies on polyvacancies in model solids by molecular simulation.
Authors: Teo, Grace Sock Leng.
Keywords: DRNTU::Engineering::Chemical engineering
Issue Date: 2009
Abstract: In this project, we study the properties of all trivacancy configurations in face-centered cubic (FCC) and hexagonal close-packed (HCP) hard-sphere crystal models. 4 and 9 different trivacancy configurations were found for the FCC and HCP crystals respectively. Using a Widom particle insertion-deletion method in a MD simulation, the insertion probabilities of a trial particle at equilibrium into a trivacancy is determined. These probabilities were determined at 7 different densities, from melting point density and above. The free energy and equilibrium concentration of each trivacancy configuration is thus derived from there and compared to results from previous studies. The factors which determine the stability of a trivacancy are analyzed and discussed.
Rights: Nanyang Technological University
Fulltext Permission: restricted
Fulltext Availability: With Fulltext
Appears in Collections:SCBE Student Reports (FYP/IA/PA/PI)

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