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Title: Atomistic Calculations of the Mechanical Properties Cu-Sn Intermetallic Compounds
Keywords: Intermetallic Compounds, Computational Materials Science, Density Functional Theory, Molecular Dynamics, Interatomic Potential, Mechanical Properties
Issue Date: 25-Nov-2009
Citation: LEE TIONG SENG, NORMAN (2009-11-25). Atomistic Calculations of the Mechanical Properties Cu-Sn Intermetallic Compounds. ScholarBank@NUS Repository.
Abstract: This study investigates the use of atomistic level calculations to obtain the mechanical properties of Cu-Sn intermetallic compounds. Performing Density Functional Theory (DFT) calculations with Cu3Sn and Cu6Sn5, their lattice constants and hitherto unknown single-crystal elastic constants are calculated. The orientation of the largest value of the single-crystal Young's Modulus is found to coincide with closely-packed planes. Using the methods of Hill and Hashin-Shtrikman, the bounds on the polycrystalline elastic moduli are found to be on the upper range of currently available experimental results. An interatomic potential for Cu-Sn interactions in the Modified Embedded Atom Method formalism tailored to the properties of Cu6Sn5 in the NiAs crystal structure is developed. With this potential, Molecular Dynamics simulations of the fracture of Cu6Sn5 show atomic behaviour that corresponds to brittle fracture. This study finds that DFT can predict the polycrystalline elastic properties of Cu-Sn intermetallic compounds, and it is feasible to develop a realistic MD potential for Cu-Sn interactions.
Appears in Collections:Ph.D Theses (Open)

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