Molecular dynamics simulation study on thermodynamical properties of Cu and Ni nanocluster

MP Samantaray and SS Sarangi, MATERIALS TODAY-PROCEEDINGS, 46, 10861 (2021).

DOI: 10.1016/j.matpr.2021.01.808

Metal nanoclusters are recently gaining a great deal of attraction due to their unique properties. In this work, the thermodynamical properties of copper and nickel nanoclusters has been investigated by using classical molecular dynamics simulations in combination with the second nearest neighbour modified embedded-atom-method potential parameters. Nanoclusters containing 500 atoms for both the metals have been considered for this study. The potential energy, mean square displacement, self-diffusion coefficients, and specific heat of the nanoclusters are calculated. The variation in these properties with respect to temperature has been used to define the physical phase and to determine the melting profile for each nanocluster. The melting point temperature of the Cu nanocluster is estimated to be 1150 K +/- 5 K and that of the Ni nanocluster is 1460 K +/- 5 K. Melting point temperatures of the nanoclusters are smaller than their bulk counterparts. The two- state model of phase transition phenomena is observed. The quantitative data for self-diffusion coefficients and specific heat at various temperatures have been obtained. (c) 2021 Elsevier Ltd. All rights reserved. Selection and peer-review under responsibility of the scientific committee of the International Conference on Technological Advancements in Materials Science and Manufacturing.

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