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A Study of Thermodynamic and Elastic Properties of Nanosized Diamond Single Crystals by the Classical Molecular Dynamics Method

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Abstract

The results of studying the thermodynamic and elastic properties of nanosized diamond single crystals by the method of classical molecular dynamics are presented. A number of structural models are considered, the choice of the empirical interatomic interaction potential is substantiated, and schemes for calculating the cohesive and surface energy and the elastic moduli at the macroscopic and nanoscopic levels are outlined. A parametric analysis of the models in the static approximation is performed, the patterns of the effect of the diamond nanocrystal size and shape on the thermodynamic and elastic properties are determined and compared with the published data.

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  1. Bakul Institute for Superhard Materials, National Academy of Sciences of Ukraine, Kyiv, Ukraine

    V. І. Kushch

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Kushch, V.І. A Study of Thermodynamic and Elastic Properties of Nanosized Diamond Single Crystals by the Classical Molecular Dynamics Method. J. Superhard Mater. 44, 229–239 (2022). https://doi.org/10.3103/S1063457622040049

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  • DOI: https://doi.org/10.3103/S1063457622040049

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