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Molecular Dynamics Study of Elastic Constants and Thermodynamic Properties of Zinc-Blend Ni

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Elastic constants and thermodynamic properties of zinc blend Ni are calculated using a molecular dynamics simulation based on Tersoff empirical interatomic potential. We find that the elastic modulus C44 is in good agreement with the theoretical calculations and experiment while C12 is around 3% bigger and C11 is around 35% bigger than the other theoretical and experimental data. Thermal expansion coefficient, specific heat capacity at constant volume and thermal conductivity are in very good agreement with experimental data.
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Keywords: MOLECULAR DYNAMICS; NICKEL; TERSOFF POTENTIAL

Document Type: Research Article

Publication date: November 1, 2011

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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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