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Vibrational Dynamics and Excess Entropy of Multi-grain Nanoparticles

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The vibrational dynamics and thermodynamics of atoms in the grain-boundaries are shown to present dual behavior. First, we find their average coordination, for the cases considered, to be less than that of the atoms in the bulk (10.6 instead of 12). This under-coordination leads to an enhancement of the vibrational density of states at low frequencies and consequently to a contribution to the lattice heat capacity, at low temperatures (T), which deviates from the bulk T3 dependence. Second, substantial shortening of the bonds around the grain-boundary atoms yield a high frequency tail extending well above the top of the bulk band leading to substantial contribution to the excess vibrational entropy (relative to the bulk) from the atoms in the grain-boundaries.
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Document Type: Research Article

Publication date: 01 September 2004

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  • Journal of Computational and Theoretical Nanoscience is an international peer-reviewed journal with a wide-ranging coverage, consolidates research activities in all aspects of computational and theoretical nanoscience into a single reference source. This journal offers scientists and engineers peer-reviewed research papers in all aspects of computational and theoretical nanoscience and nanotechnology in chemistry, physics, materials science, engineering and biology to publish original full papers and timely state-of-the-art reviews and short communications encompassing the fundamental and applied research.
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