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

VI Kushch, JOURNAL OF SUPERHARD MATERIALS, 44, 229-239 (2022).

DOI: 10.3103/S1063457622040049

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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