On the effect of relative stabilities of FCC-like and HCP-like atoms on structure of FCC silver nanoclusters

M Settem and M Islam and AK Kanjarla, COMPUTATIONAL MATERIALS SCIENCE, 148, 266-271 (2018).

DOI: 10.1016/j.commatsci.2018.02.051

Freezing simulations of silver nanoclusters were carried out using molecular dynamics for two types of interatomic potentials - embedded atom method (EAM) potential and Gupta potential. In total, three interatomic potentials were used: two EAM potentials and one Gupta potential which differ in parameterization. The percentage of hcp-like atoms observed in the crystallized fcc nanoclusters and its correlation w.r.t the energy differences between fcc-like and hcp-like atoms were analysed. The results reveal that the percentage of hcp-like atoms is dependent not only on the magnitude of the energy difference but also on its local variation around the equilibrium interatomic distance. (C) 2018 Elsevier B.V. All rights reserved.

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