The Melting Dynamics of Nanoscale Pd Clusters : A Molecular Dynamics Study Using The Modified Embedded Atom Method

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Saja Ibrahim Abdul-Hadi
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Clusters are systems of atoms that contain something between tens and tens of thousands of atoms. They form a link between individual atoms and the bulk, their finite size and large proportion of surface area; give them a special position in solid state physics. In this work, molecular dynamics simulations employing the modified embedded atom potential are used to• study the melting properties of seven Palladium "Magic Number" clusters. The clusters’ behavior, change of structure, latent heat per atom, atomic positions, and melting temperatures of each cluster were calculated. The most important results obtained in this work are: The calculation of the dependence of the melting temperature on cluster size. It is found that clusters have melting temperatures so much lower than of bulk that increase with the size of the cluster. The latent heat of fusion has the same behavior. Melting does not occur at a specified temperature, but in a range of melting temperatures going from the outermost shells to the inner shells of the cluster. In addition to this hysterisis in the transition temperature with cooling, the stability ofthe icosahedral structure is also studied.
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